 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.09.09  00:46:52
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Ti_sv 26Sep2005               
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Ti_sv 26Sep2005               
   VRHFIN =Ti: 3p4s3d                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1588.0892 eV,  116.7213 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ti_sv 26Sep2005                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   47.880; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.300; RWIGS  =    1.217    wigner-seitz radius (au A)           
   ENMAX  =  274.610; ENMIN  =  205.957 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  482.848                                                            
   RMAX   =    2.348    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.381    radius for radial grids                                 
   RDEPT  =    1.930    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -4865.3608   2.0000                                         
     2  0  0.50      -533.1368   2.0000                                         
     2  1  1.50      -440.5031   6.0000                                         
     3  0  0.50       -59.3186   2.0000                                         
     4  0  0.50        -3.7291   1.0000                                         
     3  1  1.50       -35.7012   6.0000                                         
     3  2  2.50        -1.9157   3.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -59.3185931     23  1.800                                             
     0     -3.7290822     23  2.300                                             
     1    -35.7012045     23  2.300                                             
     1     -1.3605826     23  2.300                                             
     2     -1.9156920     23  2.300                                             
     2     -0.0236318     23  2.300                                             
     3     -1.3605826     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind: At the moment your POTCAR file does not contain real space       |
|       projectors, and has to be modified,  BUT if you                       |
|      want to do an extremely  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE Ti_sv 26Sep2005               :
 energy of atom  1       EATOM=-1588.0892
 kinetic energy error for atom=    0.0042 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  3       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  4       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Ti  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


 ion  position               nearest neighbor table
   1  0.516  0.245  0.749- 110 1.82  82 1.95  97 1.97 101 2.00  92 2.01 106 2.22
   2  0.241  0.517  0.751- 108 1.83 100 1.97  98 1.97  91 1.97  83 1.99 106 2.26
   3  0.266  0.266  0.750- 106 1.73  93 1.99  99 1.99 102 1.99  84 2.00
   4  0.527  0.735  0.250- 107 1.87  89 1.99 104 1.99  94 1.99  85 2.00
   5  0.734  0.528  0.250- 107 1.85  86 1.99  95 1.99 103 1.99  88 1.99
   6  0.761  0.763  0.251- 109 1.82  96 1.97  87 1.99  90 2.01 105 2.02 107 2.12
   7  0.619  0.323  0.560-  34 1.09
   8  0.053  0.621  0.564-  35 1.09
   9  0.323  0.050  0.562-  36 1.09
  10  0.374  0.675  0.062-  37 1.09
  11  0.946  0.379  0.063-  38 1.09
  12  0.678  0.948  0.062-  39 1.09
  13  0.674  0.376  0.438-  40 1.09
  14  0.379  0.942  0.440-  41 1.09
  15  0.946  0.677  0.442-  42 1.09
  16  0.320  0.620  0.941-  43 1.09
  17  0.625  0.055  0.939-  44 1.09
  18  0.053  0.323  0.941-  45 1.09
  19  0.371  0.674  0.436-  46 1.09
  20  0.945  0.377  0.438-  47 1.09
  21  0.677  0.949  0.439-  48 1.09
  22  0.620  0.319  0.942-  49 1.09
  23  0.050  0.624  0.935-  50 1.09
  24  0.326  0.050  0.937-  51 1.09
  25  0.317  0.621  0.558-  52 1.09
  26  0.621  0.056  0.561-  53 1.09
  27  0.053  0.321  0.560-  54 1.09
  28  0.674  0.374  0.064-  55 1.09
  29  0.380  0.942  0.059-  56 1.09
  30  0.943  0.679  0.057-  57 1.09
  31  0.190  0.707  0.721- 108 0.97
  32  0.913  0.804  0.226- 109 0.97
  33  0.714  0.119  0.784- 110 0.97
  34  0.566  0.400  0.533-   7 1.09  40 1.38  59 1.41
  35  0.029  0.568  0.536-   8 1.09  42 1.39  61 1.41
  36  0.400  0.027  0.535-   9 1.09  41 1.39  63 1.41
  37  0.427  0.597  0.036-  10 1.09  43 1.39  65 1.41
  38  0.969  0.432  0.035-  11 1.09  45 1.39  67 1.41
  39  0.601  0.971  0.034-  12 1.09  44 1.39  69 1.41
  40  0.596  0.429  0.465-  13 1.09  34 1.38  71 1.41
  41  0.431  0.968  0.467-  14 1.09  36 1.39  73 1.41
  42  0.970  0.599  0.468-  15 1.09  35 1.39  75 1.41
  43  0.397  0.567  0.968-  16 1.09  37 1.39  77 1.41
  44  0.572  0.030  0.966-  17 1.09  39 1.39  79 1.41
  45  0.028  0.401  0.967-  18 1.09  38 1.39  81 1.41
  46  0.425  0.598  0.464-  19 1.09  52 1.38  71 1.41
  47  0.969  0.430  0.466-  20 1.09  54 1.39  75 1.41
  48  0.599  0.972  0.467-  21 1.09  53 1.39  73 1.41
  49  0.566  0.397  0.969-  22 1.09  55 1.39  77 1.41
  50  0.027  0.571  0.963-  23 1.09  57 1.39  81 1.41
  51  0.403  0.027  0.964-  24 1.09  56 1.39  79 1.41
  52  0.395  0.568  0.531-  25 1.09  46 1.38  59 1.41
  53  0.569  0.031  0.534-  26 1.09  48 1.39  63 1.41
  54  0.029  0.399  0.534-  27 1.09  47 1.39  61 1.41
  55  0.596  0.427  0.036-  28 1.09  49 1.39  65 1.41
  56  0.433  0.967  0.032-  29 1.09  51 1.39  69 1.41
  57  0.968  0.601  0.031-  30 1.09  50 1.39  67 1.41
  58  0.434  0.439  0.639- 100 1.29  82 1.29  59 1.47
  59  0.465  0.469  0.567-  52 1.41  34 1.41  58 1.47
  60  0.125  0.435  0.640-  83 1.28 102 1.29  61 1.47
  61  0.059  0.468  0.569-  54 1.41  35 1.41  60 1.47
  62  0.436  0.126  0.639- 101 1.28  84 1.29  63 1.47
  63  0.469  0.059  0.569-  36 1.41  53 1.41  62 1.47
  64  0.561  0.561  0.139-  85 1.29 103 1.29  65 1.46
  65  0.527  0.527  0.070-  55 1.41  37 1.41  64 1.46
  66  0.874  0.567  0.139- 105 1.28  86 1.29  67 1.47
  67  0.939  0.532  0.068-  38 1.41  57 1.41  66 1.47
  68  0.565  0.874  0.139-  87 1.28 104 1.29  69 1.47
  69  0.532  0.939  0.068-  56 1.41  39 1.41  68 1.47
  70  0.560  0.562  0.361-  88 1.29  94 1.29  71 1.46
  71  0.526  0.528  0.430-  46 1.41  40 1.41  70 1.46
  72  0.565  0.875  0.361-  96 1.29  89 1.29  73 1.47
  73  0.531  0.940  0.432-  41 1.41  48 1.41  72 1.47
  74  0.874  0.565  0.361-  90 1.28  95 1.29  75 1.47
  75  0.939  0.530  0.432-  47 1.41  42 1.41  74 1.47
  76  0.435  0.435  0.862-  91 1.28  97 1.28  77 1.47
  77  0.467  0.467  0.934-  49 1.41  43 1.41  76 1.47
  78  0.440  0.125  0.860-  92 1.28  99 1.29  79 1.47
  79  0.472  0.059  0.930-  44 1.41  51 1.41  78 1.47
  80  0.124  0.436  0.860-  98 1.28  93 1.29  81 1.47
  81  0.058  0.470  0.930-  45 1.41  50 1.41  80 1.47
  82  0.499  0.347  0.668-  58 1.29   1 1.95
  83  0.152  0.500  0.669-  60 1.28   2 1.99
  84  0.343  0.154  0.670-  62 1.29   3 2.00
  85  0.498  0.655  0.168-  64 1.29   4 2.00
  86  0.842  0.505  0.169-  66 1.29   5 1.99
  87  0.657  0.852  0.169-  68 1.28   6 1.99
  88  0.654  0.499  0.332-  70 1.29   5 1.99
  89  0.504  0.841  0.332-  72 1.29   4 1.99
  90  0.850  0.657  0.333-  74 1.28   6 2.01
  91  0.343  0.501  0.833-  76 1.28   2 1.97
  92  0.505  0.152  0.831-  78 1.28   1 2.01
  93  0.155  0.342  0.832-  80 1.29   3 1.99
  94  0.497  0.655  0.331-  70 1.29   4 1.99
  95  0.842  0.503  0.332-  74 1.29   5 1.99
  96  0.657  0.852  0.331-  72 1.29   6 1.97
  97  0.502  0.344  0.832-  76 1.28   1 1.97
  98  0.151  0.501  0.830-  80 1.28   2 1.97
  99  0.345  0.155  0.831-  78 1.29   3 1.99
 100  0.342  0.504  0.669-  58 1.29   2 1.97
 101  0.500  0.155  0.667-  62 1.28   1 2.00
 102  0.155  0.342  0.670-  60 1.29   3 1.99
 103  0.655  0.498  0.168-  64 1.29   5 1.99
 104  0.504  0.842  0.168-  68 1.29   4 1.99
 105  0.851  0.658  0.169-  66 1.28   6 2.02
 106  0.336  0.336  0.750-   3 1.73   1 2.22   2 2.26
 107  0.677  0.676  0.249-   5 1.85   4 1.87   6 2.12
 108  0.169  0.664  0.750-  31 0.97   2 1.83
 109  0.843  0.828  0.249-  32 0.97   6 1.82
 110  0.663  0.171  0.747-  33 0.97   1 1.82
 

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=    290
   number of dos      NEDOS =    301   number of ions     NIONS =    110
   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  27  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 =     465.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.86E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      28.06       189.36
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.871088  1.646117 10.324013  0.758794
  Thomas-Fermi vector in A             =   1.990145
 
 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           57
 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) 
   0.51585932  0.24477489  0.74851206
   0.24055192  0.51689454  0.75077939
   0.26640505  0.26578287  0.75046668
   0.52733798  0.73490120  0.24989179
   0.73434958  0.52817667  0.25001273
   0.76097030  0.76328903  0.25097392
   0.61949149  0.32319106  0.56047584
   0.05261593  0.62097933  0.56401593
   0.32310047  0.04990550  0.56175953
   0.37379717  0.67457667  0.06202259
   0.94561729  0.37882432  0.06311739
   0.67787575  0.94812159  0.06153768
   0.67397145  0.37579750  0.43835821
   0.37900710  0.94185415  0.44025294
   0.94553874  0.67651231  0.44162301
   0.31962461  0.62010008  0.94051165
   0.62452392  0.05482348  0.93944622
   0.05292675  0.32261708  0.94089865
   0.37146261  0.67434963  0.43602465
   0.94502402  0.37727041  0.43821711
   0.67659510  0.94939471  0.43935740
   0.61964981  0.31948305  0.94202340
   0.04988735  0.62371087  0.93462130
   0.32570561  0.05000122  0.93696638
   0.31652242  0.62134474  0.55767867
   0.62118645  0.05625510  0.56141169
   0.05321237  0.32118794  0.56004391
   0.67372935  0.37360122  0.06367601
   0.37965014  0.94215441  0.05850900
   0.94327117  0.67942547  0.05715850
   0.19031759  0.70707295  0.72059567
   0.91318387  0.80410620  0.22556214
   0.71383129  0.11883794  0.78373149
   0.56589649  0.39967044  0.53260726
   0.02876145  0.56831713  0.53583117
   0.40043844  0.02712410  0.53465172
   0.42654903  0.59680123  0.03553387
   0.96919892  0.43157947  0.03466368
   0.60108542  0.97075773  0.03369271
   0.59589831  0.42871238  0.46489243
   0.43124893  0.96761352  0.46704976
   0.96971377  0.59895330  0.46805184
   0.39672716  0.56683888  0.96815621
   0.57159739  0.02961313  0.96589175
   0.02824760  0.40061122  0.96674351
   0.42480130  0.59759230  0.46360643
   0.96934209  0.42980894  0.46606324
   0.59943803  0.97182012  0.46660286
   0.56646023  0.39674812  0.96902640
   0.02673992  0.57077807  0.96334107
   0.40282169  0.02691116  0.96447733
   0.39469106  0.56846119  0.53122278
   0.56885319  0.03084534  0.53430214
   0.02891262  0.39888753  0.53379016
   0.59625955  0.42660761  0.03644495
   0.43255534  0.96748367  0.03215274
   0.96811113  0.60138713  0.03134071
   0.43367989  0.43859337  0.63859323
   0.46513267  0.46947308  0.56688163
   0.12485489  0.43536684  0.64011880
   0.05915316  0.46789195  0.56947723
   0.43573846  0.12573143  0.63942311
   0.46884409  0.05949083  0.56910922
   0.56078245  0.56102166  0.13932680
   0.52681420  0.52718248  0.07041467
   0.87448690  0.56652746  0.13940282
   0.93884723  0.53212474  0.06803100
   0.56542080  0.87445961  0.13904807
   0.53189929  0.93897355  0.06785535
   0.56005990  0.56151001  0.36053741
   0.52598594  0.52825563  0.42965630
   0.56530725  0.87482966  0.36110353
   0.53096180  0.93953699  0.43197892
   0.87391247  0.56511367  0.36140300
   0.93931515  0.53005174  0.43233137
   0.43521998  0.43521943  0.86210285
   0.46661773  0.46667549  0.93389623
   0.43954810  0.12474063  0.85992420
   0.47199391  0.05872987  0.93037112
   0.12382715  0.43627653  0.86005436
   0.05779299  0.46980204  0.93030489
   0.49925662  0.34659814  0.66829550
   0.15240034  0.50027642  0.66868308
   0.34251078  0.15424617  0.66959416
   0.49803874  0.65496289  0.16815542
   0.84223066  0.50472192  0.16867719
   0.65659450  0.85151205  0.16895938
   0.65440979  0.49851213  0.33157346
   0.50448379  0.84114393  0.33204455
   0.84967106  0.65671246  0.33305468
   0.34286523  0.50063847  0.83279335
   0.50450030  0.15249154  0.83083931
   0.15545615  0.34211022  0.83166227
   0.49734296  0.65539181  0.33143409
   0.84189185  0.50329711  0.33187926
   0.65692475  0.85176762  0.33132697
   0.50161882  0.34409006  0.83197672
   0.15099946  0.50115009  0.83021042
   0.34540475  0.15496319  0.83091533
   0.34189356  0.50400151  0.66912653
   0.49986946  0.15518847  0.66710510
   0.15476843  0.34213339  0.66970761
   0.65511300  0.49810330  0.16826830
   0.50355289  0.84161037  0.16774883
   0.85121526  0.65755340  0.16854070
   0.33609712  0.33561571  0.75010846
   0.67740648  0.67587365  0.24949672
   0.16859467  0.66353331  0.75004857
   0.84296265  0.82801505  0.24865878
   0.66294749  0.17060731  0.74737637
 
 position of ions in cartesian coordinates  (Angst):
   9.13484000  3.04830000 12.99716000
   7.15595000  6.43484000 13.03653000
   5.72250000  3.30975000 13.03110000
  12.81134000  9.14655000  4.33912000
  14.28420000  6.57386000  4.34122000
  16.35233000  9.49984000  4.35791000
  11.17577000  4.02367000  9.73210000
   5.21644000  7.72966000  9.79357000
   4.98025000  0.62263000  9.75439000
  10.18282000  8.39529000  1.07696000
  16.22745000  4.71465000  1.09597000
  16.49002000 11.79956000  1.06854000
  12.33013000  4.67802000  7.61165000
  12.18063000 11.72261000  7.64455000
  18.36804000  8.42043000  7.66834000
   9.02864000  7.71976000 16.33104000
   9.32566000  0.68488000 16.31254000
   3.08353000  4.01758000 16.33776000
  10.15240000  8.39350000  7.57113000
  16.21239000  4.69635000  7.60920000
  16.48547000 11.81645000  7.62900000
  11.15606000  3.97858000 16.35729000
   5.20159000  7.76468000 16.22876000
   5.02272000  0.62486000 16.26948000
   8.98860000  7.73419000  9.68353000
   9.28366000  0.70165000  9.74835000
   3.07271000  3.99874000  9.72460000
  12.30634000  4.64965000  1.10567000
  12.18732000 11.72529000  1.01595000
  18.35188000  8.45562000  0.99250000
   7.80333000  8.80153000 12.51242000
  18.81925000 10.00774000  3.91666000
  11.05898000  1.48111000 13.60871000
  10.95893000  4.97538000  9.24819000
   4.49730000  7.07420000  9.30417000
   5.92106000  0.33904000  9.28369000
  10.37765000  7.42730000  0.61701000
  16.94267000  5.37111000  0.60190000
  15.55532000 12.08119000  0.58504000
  11.59514000  5.33662000  8.07239000
  13.11210000 12.04326000  8.10985000
  18.15688000  7.45528000  8.12725000
   9.74794000  7.05700000 16.81106000
   8.38900000  0.37121000 16.77174000
   3.29125000  4.98829000 16.78653000
  10.36358000  7.43833000  8.05006000
  16.93726000  5.35027000  8.09272000
  15.54469000 12.09561000  8.10209000
  10.95132000  4.94022000 16.82617000
   4.49130000  7.10601000 16.72745000
   5.95881000  0.33758000 16.74718000
   9.72518000  7.07598000  9.22415000
   8.35339000  0.38535000  9.27762000
   3.28310000  4.96564000  9.26873000
  11.57997000  5.30924000  0.63283000
  13.12453000 12.04044000  0.55830000
  18.14614000  7.48436000  0.54420000
   9.35108000  5.46007000 11.08853000
  10.02116000  5.84417000  9.84333000
   4.91671000  5.41992000 11.11502000
   4.21087000  5.82450000  9.88840000
   7.13446000  1.56650000 11.10294000
   7.13094000  0.74194000  9.88201000
  12.03943000  6.98231000  2.41927000
  11.31046000  6.56099000  1.22268000
  16.55988000  7.05083000  2.42059000
  17.23135000  6.62249000  1.18129000
  14.35585000 10.88305000  2.41443000
  14.33931000 11.68573000  1.17824000
  12.03531000  6.98900000  6.26037000
  11.31071000  6.57534000  7.46055000
  14.35959000 10.88827000  6.27020000
  14.33440000 11.69375000  7.50088000
  16.54423000  7.03385000  6.27540000
  17.22759000  6.59770000  7.50700000
   9.35158000  5.41870000 14.96955000
  10.02676000  5.81037000 16.21617000
   7.18445000  1.55478000 14.93172000
   7.17487000  0.73347000 16.15496000
   4.91124000  5.43185000 14.93398000
   4.20955000  5.84927000 16.15381000
   9.62770000  4.31527000 11.60428000
   5.77650000  6.22780000 11.61101000
   6.00788000  1.92145000 11.62683000
  11.81796000  8.15149000  2.91985000
  15.65579000  6.28174000  2.92891000
  15.49379000 10.59755000  2.93381000
  12.93038000  6.20491000  5.75744000
  13.24861000 10.46897000  5.76562000
  16.85521000  8.17372000  5.78316000
   8.50168000  6.23276000 14.46062000
   8.31109000  1.90006000 14.42669000
   4.68666000  4.25987000 14.44098000
  11.81309000  8.15728000  5.75502000
  15.64271000  6.26446000  5.76275000
  15.50232000 10.60118000  5.75316000
   9.64543000  4.28451000 14.44644000
   5.76473000  6.23912000 14.41577000
   6.05633000  1.93082000 14.42801000
   8.50995000  6.27416000 11.61871000
   8.26231000  1.93317000 11.58361000
   4.67503000  4.25971000 11.62880000
  12.93550000  6.19937000  2.92181000
  13.23666000 10.47432000  2.91279000
  16.88130000  8.18373000  2.92654000
   7.21930000  4.17882000 13.02488000
  14.53114000  8.41195000  4.33226000
   7.18083000  8.25976000 13.02384000
  17.98814000 10.30535000  4.31771000
  10.70337000  2.12528000 12.97744000
 


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


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

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

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

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

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


 total amount of memory used by VASP on root node   199462. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      33812. kBytes
   fftplans  :      10678. kBytes
   grid      :      30865. kBytes
   one-center:        342. kBytes
   wavefun   :      93765. kBytes
 
     INWAV:  cpu time   10.0025: real time   10.0137
 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          496 (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    0.0072: real time    0.0072


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


    POTLOK:  cpu time    0.5171: real time    0.5174
    SETDIJ:  cpu time    0.0286: real time    0.0286
    TRIAL :  cpu time   21.4885: real time   21.5095
    CORREC:  cpu time    5.7694: real time    5.7721
    CHARGE:  cpu time    1.5777: real time    1.5782
    --------------------------------------------
      LOOP:  cpu time   29.4104: real time   29.4350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8082720E+03  (-0.6724918E-06)
 number of electron     464.9999981 magnetization       0.9999999
 augmentation part       45.4772541 magnetization       0.4146172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.47519108
  Ewald energy   TEWEN  =     22048.89496725
  -Hartree energ DENC   =    -47988.63131358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1923.95628393
  PAW double counting   =     45165.75008058   -45126.33611672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6633.56775582
  atomic energy  EATOM  =     29467.18662585
  ---------------------------------------------------
  free energy    TOTEN  =      -808.27203742 eV

  energy without entropy =     -808.27203742  energy(sigma->0) =     -808.27203742


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




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


    POTLOK:  cpu time    0.4617: real time    0.4617
    SETDIJ:  cpu time    0.0248: real time    0.0248
    TRIAL :  cpu time   21.5503: real time   21.5560
    CORREC:  cpu time    5.7466: real time    5.7482
    CHARGE:  cpu time    1.5751: real time    1.5756
    --------------------------------------------
      LOOP:  cpu time   29.3607: real time   29.3687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6746523E-06  (-0.4062719E-06)
 number of electron     464.9999981 magnetization       0.9999999
 augmentation part       45.4772620 magnetization       0.4146182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       334.47519108
  Ewald energy   TEWEN  =     22048.89496725
  -Hartree energ DENC   =    -47988.63899600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1923.95642026
  PAW double counting   =     45165.75886867   -45126.34489184
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6633.56022337
  atomic energy  EATOM  =     29467.18662585
  ---------------------------------------------------
  free energy    TOTEN  =      -808.27203809 eV

  energy without entropy =     -808.27203809  energy(sigma->0) =     -808.27203809


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


  average scaling for gradient   0.9964


 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 -84.3670       2 -84.3332       3 -84.1876       4 -83.9020       5 -83.9514
       6 -84.2712       7 -39.9425       8 -39.9683       9 -40.0372      10 -40.0363
      11 -40.0538      12 -39.9931      13 -39.9988      14 -40.0399      15 -39.9532
      16 -39.9721      17 -40.0840      18 -40.0577      19 -40.0436      20 -40.0331
      21 -39.9350      22 -40.0108      23 -39.9890      24 -40.0567      25 -40.0791
      26 -39.9246      27 -40.0318      28 -40.0303      29 -40.0561      30 -40.0516
      31 -42.4185      32 -42.3905      33 -42.4530      34 -56.8189      35 -56.8307
      36 -56.8728      37 -56.8611      38 -56.8902      39 -56.8622      40 -56.8388
      41 -56.8694      42 -56.8250      43 -56.8340      44 -56.8957      45 -56.8953
      46 -56.8650      47 -56.8719      48 -56.8149      49 -56.8442      50 -56.8643
      51 -56.9018      52 -56.8711      53 -56.8140      54 -56.8738      55 -56.8597
      56 -56.8937      57 -56.8755      58 -59.7297      59 -57.1407      60 -59.7449
      61 -57.1641      62 -59.7481      63 -57.1519      64 -59.7190      65 -57.1632
      66 -59.7415      67 -57.1726      68 -59.7151      69 -57.1811      70 -59.6917
      71 -57.1495      72 -59.7391      73 -57.1642      74 -59.7337      75 -57.1509
      76 -59.6868      77 -57.1265      78 -59.7892      79 -57.1985      80 -59.7804
      81 -57.1925      82 -78.7882      83 -78.6751      84 -78.7103      85 -78.7236
      86 -78.6985      87 -78.6627      88 -78.7065      89 -78.7176      90 -78.6239
      91 -78.6675      92 -78.7126      93 -78.7667      94 -78.7089      95 -78.6930
      96 -78.7618      97 -78.6703      98 -78.7940      99 -78.7456     100 -78.7652
     101 -78.6570     102 -78.7210     103 -78.7271     104 -78.6869     105 -78.6461
     106 -78.1826     107 -78.6001     108 -77.8815     109 -77.8400     110 -77.9025
 
 
 
 E-fermi :  -1.3735     XC(G=0):  -4.1524     alpha+bet : -3.0497


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -60.2015      1.00000
      2     -60.1801      1.00000
      3     -60.1510      1.00000
      4     -60.1079      1.00000
      5     -60.0702      1.00000
      6     -60.0686      1.00000
      7     -36.7607      1.00000
      8     -36.7248      1.00000
      9     -36.6187      1.00000
     10     -36.5962      1.00000
     11     -36.5299      1.00000
     12     -36.4927      1.00000
     13     -36.4336      1.00000
     14     -36.4200      1.00000
     15     -36.3869      1.00000
     16     -36.3633      1.00000
     17     -36.3633      1.00000
     18     -36.3495      1.00000
     19     -36.3234      1.00000
     20     -36.3171      1.00000
     21     -36.2894      1.00000
     22     -36.2778      1.00000
     23     -36.2295      1.00000
     24     -36.2188      1.00000
     25     -25.1794      1.00000
     26     -25.1394      1.00000
     27     -25.0597      1.00000
     28     -25.0334      1.00000
     29     -25.0101      1.00000
     30     -25.0091      1.00000
     31     -24.9954      1.00000
     32     -24.9888      1.00000
     33     -24.9815      1.00000
     34     -24.9466      1.00000
     35     -24.9409      1.00000
     36     -24.9183      1.00000
     37     -22.8582      1.00000
     38     -22.8410      1.00000
     39     -22.8009      1.00000
     40     -22.7878      1.00000
     41     -22.7343      1.00000
     42     -22.7102      1.00000
     43     -22.6928      1.00000
     44     -22.6888      1.00000
     45     -22.6628      1.00000
     46     -22.6497      1.00000
     47     -22.6344      1.00000
     48     -22.6059      1.00000
     49     -21.5746      1.00000
     50     -21.5570      1.00000
     51     -21.5397      1.00000
     52     -21.0864      1.00000
     53     -20.4963      1.00000
     54     -19.4289      1.00000
     55     -19.4225      1.00000
     56     -19.4064      1.00000
     57     -19.4011      1.00000
     58     -19.3998      1.00000
     59     -19.3859      1.00000
     60     -17.1953      1.00000
     61     -17.1659      1.00000
     62     -17.1581      1.00000
     63     -17.1509      1.00000
     64     -17.1340      1.00000
     65     -17.1281      1.00000
     66     -16.5377      1.00000
     67     -16.5316      1.00000
     68     -16.5166      1.00000
     69     -16.5155      1.00000
     70     -16.5043      1.00000
     71     -16.4894      1.00000
     72     -14.6524      1.00000
     73     -14.5213      1.00000
     74     -14.5145      1.00000
     75     -14.5007      1.00000
     76     -14.4766      1.00000
     77     -14.4404      1.00000
     78     -13.0171      1.00000
     79     -13.0117      1.00000
     80     -12.9894      1.00000
     81     -12.9750      1.00000
     82     -12.9725      1.00000
     83     -12.9580      1.00000
     84     -12.7689      1.00000
     85     -12.4401      1.00000
     86     -12.4172      1.00000
     87     -12.3863      1.00000
     88     -12.3779      1.00000
     89     -12.3001      1.00000
     90     -11.8503      1.00000
     91     -11.6875      1.00000
     92     -11.6754      1.00000
     93     -11.6585      1.00000
     94     -11.6476      1.00000
     95     -11.6181      1.00000
     96     -11.0530      1.00000
     97     -10.9401      1.00000
     98     -10.8992      1.00000
     99     -10.8670      1.00000
    100     -10.8306      1.00000
    101     -10.8041      1.00000
    102     -10.7858      1.00000
    103     -10.7566      1.00000
    104     -10.5760      1.00000
    105     -10.3998      1.00000
    106     -10.3778      1.00000
    107     -10.3009      1.00000
    108     -10.2940      1.00000
    109     -10.2460      1.00000
    110     -10.1694      1.00000
    111     -10.1306      1.00000
    112     -10.0810      1.00000
    113      -9.9890      1.00000
    114      -9.9775      1.00000
    115      -9.9572      1.00000
    116      -9.9273      1.00000
    117      -9.8610      1.00000
    118      -9.8257      1.00000
    119      -9.7272      1.00000
    120      -9.4488      1.00000
    121      -9.4335      1.00000
    122      -9.4098      1.00000
    123      -9.3640      1.00000
    124      -9.3291      1.00000
    125      -9.1296      1.00000
    126      -9.1257      1.00000
    127      -9.1198      1.00000
    128      -9.0323      1.00000
    129      -9.0009      1.00000
    130      -8.9936      1.00000
    131      -8.8565      1.00000
    132      -8.8398      1.00000
    133      -8.8204      1.00000
    134      -8.8165      1.00000
    135      -8.8057      1.00000
    136      -8.7854      1.00000
    137      -8.7842      1.00000
    138      -8.7783      1.00000
    139      -8.7371      1.00000
    140      -8.7325      1.00000
    141      -8.7161      1.00000
    142      -8.6784      1.00000
    143      -8.6749      1.00000
    144      -8.6654      1.00000
    145      -8.6617      1.00000
    146      -8.6578      1.00000
    147      -8.2613      1.00000
    148      -8.2526      1.00000
    149      -8.2424      1.00000
    150      -8.2287      1.00000
    151      -8.2215      1.00000
    152      -8.1981      1.00000
    153      -7.9383      1.00000
    154      -7.9019      1.00000
    155      -7.7229      1.00000
    156      -7.5202      1.00000
    157      -7.4247      1.00000
    158      -7.4089      1.00000
    159      -7.3994      1.00000
    160      -7.3983      1.00000
    161      -7.1122      1.00000
    162      -7.1005      1.00000
    163      -7.0467      1.00000
    164      -7.0285      1.00000
    165      -6.9975      1.00000
    166      -6.9487      1.00000
    167      -6.8849      1.00000
    168      -6.8793      1.00000
    169      -6.5805      1.00000
    170      -6.3951      1.00000
    171      -6.3832      1.00000
    172      -6.3445      1.00000
    173      -6.3167      1.00000
    174      -6.2845      1.00000
    175      -6.2633      1.00000
    176      -6.2176      1.00000
    177      -6.1927      1.00000
    178      -6.1907      1.00000
    179      -6.1742      1.00000
    180      -6.1608      1.00000
    181      -6.1522      1.00000
    182      -6.1261      1.00000
    183      -6.0418      1.00000
    184      -5.9881      1.00000
    185      -5.9529      1.00000
    186      -5.9167      1.00000
    187      -5.8652      1.00000
    188      -5.8477      1.00000
    189      -5.7898      1.00000
    190      -5.7800      1.00000
    191      -5.7494      1.00000
    192      -5.6893      1.00000
    193      -5.6793      1.00000
    194      -5.6392      1.00000
    195      -5.5711      1.00000
    196      -5.5632      1.00000
    197      -5.5197      1.00000
    198      -5.4279      1.00000
    199      -5.4013      1.00000
    200      -5.3895      1.00000
    201      -5.3441      1.00000
    202      -5.3299      1.00000
    203      -5.2320      1.00000
    204      -5.1814      1.00000
    205      -5.1741      1.00000
    206      -5.1008      1.00000
    207      -5.0750      1.00000
    208      -5.0392      1.00000
    209      -4.9942      1.00000
    210      -4.9681      1.00000
    211      -4.9468      1.00000
    212      -4.8882      1.00000
    213      -4.8497      1.00000
    214      -4.7940      1.00000
    215      -4.7764      1.00000
    216      -4.7628      1.00000
    217      -4.7303      1.00000
    218      -4.6532      1.00000
    219      -4.6079      1.00000
    220      -4.5406      1.00000
    221      -4.5307      1.00000
    222      -4.5037      1.00000
    223      -4.4568      1.00000
    224      -4.4517      1.00000
    225      -4.4343      1.00000
    226      -4.4291      1.00000
    227      -4.4064      1.00000
    228      -4.3984      1.00000
    229      -4.3916      1.00000
    230      -4.3673      1.00000
    231      -2.1420      1.00000
    232      -1.8397      1.00000
    233      -1.4341      1.00000
    234      -1.3041      0.00000
    235      -1.2282      0.00000
    236      -1.0425      0.00000
    237      -0.9695      0.00000
    238      -0.8311      0.00000
    239      -0.7858      0.00000
    240      -0.7477      0.00000
    241      -0.6832      0.00000
    242      -0.6482      0.00000
    243      -0.5801      0.00000
    244      -0.5478      0.00000
    245      -0.5210      0.00000
    246      -0.4651      0.00000
    247      -0.3945      0.00000
    248      -0.3712      0.00000
    249      -0.1846      0.00000
    250      -0.1084      0.00000
    251      -0.0886      0.00000
    252      -0.0482      0.00000
    253       0.0015      0.00000
    254       0.0275      0.00000
    255       0.3818      0.00000
    256       0.7355      0.00000
    257       0.7551      0.00000
    258       0.7692      0.00000
    259       0.7772      0.00000
    260       0.8413      0.00000
    261       0.8664      0.00000
    262       0.9169      0.00000
    263       0.9286      0.00000
    264       0.9457      0.00000
    265       1.1442      0.00000
    266       1.1634      0.00000
    267       1.1737      0.00000
    268       1.2503      0.00000
    269       1.2770      0.00000
    270       1.3570      0.00000
    271       1.4490      0.00000
    272       1.4827      0.00000
    273       1.5413      0.00000
    274       1.5841      0.00000
    275       1.7007      0.00000
    276       1.7299      0.00000
    277       1.7803      0.00000
    278       1.8275      0.00000
    279       1.8983      0.00000
    280       1.9260      0.00000
    281       2.0560      0.00000
    282       2.1070      0.00000
    283       2.1266      0.00000
    284       2.2286      0.00000
    285       2.2340      0.00000
    286       2.3511      0.00000
    287       2.3822      0.00000
    288       2.4227      0.00000
    289       2.4902      0.00000
    290       2.5606      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -60.2015      1.00000
      2     -60.1801      1.00000
      3     -60.1510      1.00000
      4     -60.1079      1.00000
      5     -60.0702      1.00000
      6     -60.0686      1.00000
      7     -36.7607      1.00000
      8     -36.7248      1.00000
      9     -36.6187      1.00000
     10     -36.5962      1.00000
     11     -36.5299      1.00000
     12     -36.4927      1.00000
     13     -36.4336      1.00000
     14     -36.4200      1.00000
     15     -36.3869      1.00000
     16     -36.3633      1.00000
     17     -36.3633      1.00000
     18     -36.3495      1.00000
     19     -36.3234      1.00000
     20     -36.3171      1.00000
     21     -36.2894      1.00000
     22     -36.2778      1.00000
     23     -36.2295      1.00000
     24     -36.2188      1.00000
     25     -25.1794      1.00000
     26     -25.1394      1.00000
     27     -25.0597      1.00000
     28     -25.0334      1.00000
     29     -25.0101      1.00000
     30     -25.0091      1.00000
     31     -24.9953      1.00000
     32     -24.9888      1.00000
     33     -24.9815      1.00000
     34     -24.9466      1.00000
     35     -24.9409      1.00000
     36     -24.9183      1.00000
     37     -22.8582      1.00000
     38     -22.8410      1.00000
     39     -22.8009      1.00000
     40     -22.7878      1.00000
     41     -22.7343      1.00000
     42     -22.7102      1.00000
     43     -22.6928      1.00000
     44     -22.6887      1.00000
     45     -22.6627      1.00000
     46     -22.6497      1.00000
     47     -22.6344      1.00000
     48     -22.6059      1.00000
     49     -21.5746      1.00000
     50     -21.5570      1.00000
     51     -21.5397      1.00000
     52     -21.0864      1.00000
     53     -20.4963      1.00000
     54     -19.4285      1.00000
     55     -19.4226      1.00000
     56     -19.4062      1.00000
     57     -19.4011      1.00000
     58     -19.4003      1.00000
     59     -19.3859      1.00000
     60     -17.1822      1.00000
     61     -17.1770      1.00000
     62     -17.1579      1.00000
     63     -17.1497      1.00000
     64     -17.1349      1.00000
     65     -17.1309      1.00000
     66     -16.5376      1.00000
     67     -16.5317      1.00000
     68     -16.5166      1.00000
     69     -16.5155      1.00000
     70     -16.5044      1.00000
     71     -16.4895      1.00000
     72     -14.6111      1.00000
     73     -14.5543      1.00000
     74     -14.5161      1.00000
     75     -14.5009      1.00000
     76     -14.4684      1.00000
     77     -14.4603      1.00000
     78     -13.0166      1.00000
     79     -13.0129      1.00000
     80     -12.9877      1.00000
     81     -12.9787      1.00000
     82     -12.9766      1.00000
     83     -12.9625      1.00000
     84     -12.6638      1.00000
     85     -12.5273      1.00000
     86     -12.4436      1.00000
     87     -12.3757      1.00000
     88     -12.3525      1.00000
     89     -12.3407      1.00000
     90     -11.7653      1.00000
     91     -11.7206      1.00000
     92     -11.6842      1.00000
     93     -11.6673      1.00000
     94     -11.6405      1.00000
     95     -11.6318      1.00000
     96     -11.0385      1.00000
     97     -11.0070      1.00000
     98     -10.9445      1.00000
     99     -10.8707      1.00000
    100     -10.8534      1.00000
    101     -10.7728      1.00000
    102     -10.6502      1.00000
    103     -10.6236      1.00000
    104     -10.5664      1.00000
    105     -10.5092      1.00000
    106     -10.4785      1.00000
    107     -10.4279      1.00000
    108     -10.3394      1.00000
    109     -10.1515      1.00000
    110     -10.0851      1.00000
    111     -10.0570      1.00000
    112     -10.0274      1.00000
    113      -9.9956      1.00000
    114      -9.9868      1.00000
    115      -9.9390      1.00000
    116      -9.9306      1.00000
    117      -9.8944      1.00000
    118      -9.8304      1.00000
    119      -9.8088      1.00000
    120      -9.4464      1.00000
    121      -9.4358      1.00000
    122      -9.4028      1.00000
    123      -9.3799      1.00000
    124      -9.3310      1.00000
    125      -9.1104      1.00000
    126      -9.0978      1.00000
    127      -9.0909      1.00000
    128      -9.0682      1.00000
    129      -9.0449      1.00000
    130      -9.0057      1.00000
    131      -8.8439      1.00000
    132      -8.8225      1.00000
    133      -8.8101      1.00000
    134      -8.7834      1.00000
    135      -8.7796      1.00000
    136      -8.7735      1.00000
    137      -8.7707      1.00000
    138      -8.7573      1.00000
    139      -8.7492      1.00000
    140      -8.7476      1.00000
    141      -8.7297      1.00000
    142      -8.7000      1.00000
    143      -8.6950      1.00000
    144      -8.6846      1.00000
    145      -8.6732      1.00000
    146      -8.6529      1.00000
    147      -8.2567      1.00000
    148      -8.2535      1.00000
    149      -8.2408      1.00000
    150      -8.2329      1.00000
    151      -8.2206      1.00000
    152      -8.2017      1.00000
    153      -7.9478      1.00000
    154      -7.8808      1.00000
    155      -7.7307      1.00000
    156      -7.5071      1.00000
    157      -7.4829      1.00000
    158      -7.4408      1.00000
    159      -7.3910      1.00000
    160      -7.3204      1.00000
    161      -7.1068      1.00000
    162      -7.0506      1.00000
    163      -7.0450      1.00000
    164      -7.0190      1.00000
    165      -7.0078      1.00000
    166      -6.9661      1.00000
    167      -6.9529      1.00000
    168      -6.8753      1.00000
    169      -6.5667      1.00000
    170      -6.3883      1.00000
    171      -6.3691      1.00000
    172      -6.3567      1.00000
    173      -6.3261      1.00000
    174      -6.2657      1.00000
    175      -6.2585      1.00000
    176      -6.2458      1.00000
    177      -6.1972      1.00000
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 k-point     3 :       0.0000    0.5000   -0.0000
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      2     -60.1801      1.00000
      3     -60.1510      1.00000
      4     -60.1079      1.00000
      5     -60.0702      1.00000
      6     -60.0686      1.00000
      7     -36.7607      1.00000
      8     -36.7248      1.00000
      9     -36.6187      1.00000
     10     -36.5962      1.00000
     11     -36.5299      1.00000
     12     -36.4927      1.00000
     13     -36.4336      1.00000
     14     -36.4200      1.00000
     15     -36.3869      1.00000
     16     -36.3633      1.00000
     17     -36.3633      1.00000
     18     -36.3495      1.00000
     19     -36.3234      1.00000
     20     -36.3171      1.00000
     21     -36.2894      1.00000
     22     -36.2779      1.00000
     23     -36.2295      1.00000
     24     -36.2188      1.00000
     25     -25.1794      1.00000
     26     -25.1394      1.00000
     27     -25.0597      1.00000
     28     -25.0334      1.00000
     29     -25.0101      1.00000
     30     -25.0091      1.00000
     31     -24.9953      1.00000
     32     -24.9889      1.00000
     33     -24.9815      1.00000
     34     -24.9466      1.00000
     35     -24.9409      1.00000
     36     -24.9184      1.00000
     37     -22.8582      1.00000
     38     -22.8410      1.00000
     39     -22.8009      1.00000
     40     -22.7878      1.00000
     41     -22.7343      1.00000
     42     -22.7102      1.00000
     43     -22.6928      1.00000
     44     -22.6887      1.00000
     45     -22.6627      1.00000
     46     -22.6498      1.00000
     47     -22.6344      1.00000
     48     -22.6060      1.00000
     49     -21.5746      1.00000
     50     -21.5570      1.00000
     51     -21.5397      1.00000
     52     -21.0864      1.00000
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     54     -19.4287      1.00000
     55     -19.4224      1.00000
     56     -19.4065      1.00000
     57     -19.4012      1.00000
     58     -19.3998      1.00000
     59     -19.3861      1.00000
     60     -17.1870      1.00000
     61     -17.1672      1.00000
     62     -17.1632      1.00000
     63     -17.1499      1.00000
     64     -17.1332      1.00000
     65     -17.1321      1.00000
     66     -16.5377      1.00000
     67     -16.5317      1.00000
     68     -16.5167      1.00000
     69     -16.5155      1.00000
     70     -16.5043      1.00000
     71     -16.4895      1.00000
     72     -14.6160      1.00000
     73     -14.5417      1.00000
     74     -14.5142      1.00000
     75     -14.5128      1.00000
     76     -14.4697      1.00000
     77     -14.4565      1.00000
     78     -13.0194      1.00000
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     80     -12.9898      1.00000
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     84     -12.6672      1.00000
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     87     -12.3790      1.00000
     88     -12.3601      1.00000
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     92     -11.6872      1.00000
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     95     -11.6303      1.00000
     96     -11.0375      1.00000
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     98     -10.9461      1.00000
     99     -10.8672      1.00000
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    290       2.7216      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
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      2     -60.1801      1.00000
      3     -60.1510      1.00000
      4     -60.1079      1.00000
      5     -60.0702      1.00000
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      9     -36.6187      1.00000
     10     -36.5962      1.00000
     11     -36.5299      1.00000
     12     -36.4927      1.00000
     13     -36.4336      1.00000
     14     -36.4200      1.00000
     15     -36.3869      1.00000
     16     -36.3633      1.00000
     17     -36.3633      1.00000
     18     -36.3495      1.00000
     19     -36.3234      1.00000
     20     -36.3171      1.00000
     21     -36.2894      1.00000
     22     -36.2779      1.00000
     23     -36.2295      1.00000
     24     -36.2188      1.00000
     25     -25.1794      1.00000
     26     -25.1394      1.00000
     27     -25.0597      1.00000
     28     -25.0334      1.00000
     29     -25.0101      1.00000
     30     -25.0092      1.00000
     31     -24.9953      1.00000
     32     -24.9889      1.00000
     33     -24.9815      1.00000
     34     -24.9466      1.00000
     35     -24.9409      1.00000
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     37     -22.8582      1.00000
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     40     -22.7878      1.00000
     41     -22.7343      1.00000
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     44     -22.6888      1.00000
     45     -22.6628      1.00000
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     47     -22.6344      1.00000
     48     -22.6059      1.00000
     49     -21.5746      1.00000
     50     -21.5570      1.00000
     51     -21.5397      1.00000
     52     -21.0864      1.00000
     53     -20.4963      1.00000
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     55     -19.4224      1.00000
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     57     -19.4011      1.00000
     58     -19.4002      1.00000
     59     -19.3860      1.00000
     60     -17.1828      1.00000
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     67     -16.5316      1.00000
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     70     -16.5044      1.00000
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    181      -6.1566      1.00000
    182      -6.1365      1.00000
    183      -6.0402      1.00000
    184      -5.9872      1.00000
    185      -5.9511      1.00000
    186      -5.9142      1.00000
    187      -5.8668      1.00000
    188      -5.8477      1.00000
    189      -5.7922      1.00000
    190      -5.7785      1.00000
    191      -5.7484      1.00000
    192      -5.6911      1.00000
    193      -5.6802      1.00000
    194      -5.6394      1.00000
    195      -5.5713      1.00000
    196      -5.5640      1.00000
    197      -5.5203      1.00000
    198      -5.4283      1.00000
    199      -5.4007      1.00000
    200      -5.3869      1.00000
    201      -5.3466      1.00000
    202      -5.3292      1.00000
    203      -5.2294      1.00000
    204      -5.1810      1.00000
    205      -5.1771      1.00000
    206      -5.0976      1.00000
    207      -5.0805      1.00000
    208      -5.0338      1.00000
    209      -5.0001      1.00000
    210      -4.9720      1.00000
    211      -4.9470      1.00000
    212      -4.8716      1.00000
    213      -4.8652      1.00000
    214      -4.7860      1.00000
    215      -4.7780      1.00000
    216      -4.7367      1.00000
    217      -4.6817      1.00000
    218      -4.6546      1.00000
    219      -4.6123      1.00000
    220      -4.6061      1.00000
    221      -4.5253      1.00000
    222      -4.4854      1.00000
    223      -4.4528      1.00000
    224      -4.4490      1.00000
    225      -4.4363      1.00000
    226      -4.4226      1.00000
    227      -4.4172      1.00000
    228      -4.4064      1.00000
    229      -4.4051      1.00000
    230      -4.3761      1.00000
    231      -2.0127      1.00000
    232      -1.8401      1.00000
    233      -1.7476      1.00000
    234      -1.3043      0.00000
    235      -0.9952      0.00000
    236      -0.9699      0.00000
    237      -0.8948      0.00000
    238      -0.8766      0.00000
    239      -0.7998      0.00000
    240      -0.7711      0.00000
    241      -0.7487      0.00000
    242      -0.6767      0.00000
    243      -0.5951      0.00000
    244      -0.5638      0.00000
    245      -0.5253      0.00000
    246      -0.4575      0.00000
    247      -0.3814      0.00000
    248      -0.3747      0.00000
    249      -0.1844      0.00000
    250      -0.0972      0.00000
    251      -0.0735      0.00000
    252      -0.0463      0.00000
    253      -0.0110      0.00000
    254       0.0152      0.00000
    255       0.3862      0.00000
    256       0.7300      0.00000
    257       0.7670      0.00000
    258       0.7897      0.00000
    259       0.7980      0.00000
    260       0.8015      0.00000
    261       0.8362      0.00000
    262       0.9237      0.00000
    263       0.9567      0.00000
    264       1.0166      0.00000
    265       1.0979      0.00000
    266       1.1467      0.00000
    267       1.2294      0.00000
    268       1.2601      0.00000
    269       1.3146      0.00000
    270       1.3787      0.00000
    271       1.4464      0.00000
    272       1.4831      0.00000
    273       1.5030      0.00000
    274       1.5706      0.00000
    275       1.6319      0.00000
    276       1.7277      0.00000
    277       1.7658      0.00000
    278       1.8694      0.00000
    279       1.8929      0.00000
    280       1.9098      0.00000
    281       1.9502      0.00000
    282       2.0353      0.00000
    283       2.0644      0.00000
    284       2.1046      0.00000
    285       2.1459      0.00000
    286       2.1866      0.00000
    287       2.3982      0.00000
    288       2.4301      0.00000
    289       2.4858      0.00000
    290       2.7418      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -60.2431      1.00000
      2     -60.2052      1.00000
      3     -60.1879      1.00000
      4     -60.0610      1.00000
      5     -59.6417      1.00000
      6     -59.5739      1.00000
      7     -36.7326      1.00000
      8     -36.6329      1.00000
      9     -36.6010      1.00000
     10     -36.5595      1.00000
     11     -36.4868      1.00000
     12     -36.4531      1.00000
     13     -36.4363      1.00000
     14     -36.4171      1.00000
     15     -36.3913      1.00000
     16     -36.3843      1.00000
     17     -36.2789      1.00000
     18     -36.1891      1.00000
     19     -36.1779      1.00000
     20     -36.1008      1.00000
     21     -36.0426      1.00000
     22     -35.9373      1.00000
     23     -35.6951      1.00000
     24     -35.6103      1.00000
     25     -25.1790      1.00000
     26     -25.1352      1.00000
     27     -25.0582      1.00000
     28     -25.0367      1.00000
     29     -25.0079      1.00000
     30     -25.0051      1.00000
     31     -24.9914      1.00000
     32     -24.9881      1.00000
     33     -24.9788      1.00000
     34     -24.9492      1.00000
     35     -24.9442      1.00000
     36     -24.9204      1.00000
     37     -22.8587      1.00000
     38     -22.8421      1.00000
     39     -22.8012      1.00000
     40     -22.7904      1.00000
     41     -22.7348      1.00000
     42     -22.7104      1.00000
     43     -22.6943      1.00000
     44     -22.6908      1.00000
     45     -22.6642      1.00000
     46     -22.6505      1.00000
     47     -22.6389      1.00000
     48     -22.6072      1.00000
     49     -21.5734      1.00000
     50     -21.5559      1.00000
     51     -21.5294      1.00000
     52     -21.0752      1.00000
     53     -20.5019      1.00000
     54     -19.4286      1.00000
     55     -19.4237      1.00000
     56     -19.4049      1.00000
     57     -19.4003      1.00000
     58     -19.3993      1.00000
     59     -19.3874      1.00000
     60     -17.1950      1.00000
     61     -17.1659      1.00000
     62     -17.1583      1.00000
     63     -17.1494      1.00000
     64     -17.1354      1.00000
     65     -17.1288      1.00000
     66     -16.5374      1.00000
     67     -16.5328      1.00000
     68     -16.5154      1.00000
     69     -16.5135      1.00000
     70     -16.5043      1.00000
     71     -16.4910      1.00000
     72     -14.6504      1.00000
     73     -14.5195      1.00000
     74     -14.5123      1.00000
     75     -14.4999      1.00000
     76     -14.4785      1.00000
     77     -14.4407      1.00000
     78     -13.0169      1.00000
     79     -13.0114      1.00000
     80     -12.9886      1.00000
     81     -12.9740      1.00000
     82     -12.9724      1.00000
     83     -12.9580      1.00000
     84     -12.7647      1.00000
     85     -12.4351      1.00000
     86     -12.4160      1.00000
     87     -12.3844      1.00000
     88     -12.3736      1.00000
     89     -12.2978      1.00000
     90     -11.8474      1.00000
     91     -11.6868      1.00000
     92     -11.6723      1.00000
     93     -11.6563      1.00000
     94     -11.6471      1.00000
     95     -11.6173      1.00000
     96     -11.0510      1.00000
     97     -10.9398      1.00000
     98     -10.8957      1.00000
     99     -10.8638      1.00000
    100     -10.8302      1.00000
    101     -10.8004      1.00000
    102     -10.7782      1.00000
    103     -10.7528      1.00000
    104     -10.5724      1.00000
    105     -10.3996      1.00000
    106     -10.3754      1.00000
    107     -10.2907      1.00000
    108     -10.2821      1.00000
    109     -10.2360      1.00000
    110     -10.1666      1.00000
    111     -10.1275      1.00000
    112     -10.0753      1.00000
    113      -9.9854      1.00000
    114      -9.9741      1.00000
    115      -9.9500      1.00000
    116      -9.9189      1.00000
    117      -9.8553      1.00000
    118      -9.8245      1.00000
    119      -9.7203      1.00000
    120      -9.4501      1.00000
    121      -9.4254      1.00000
    122      -9.4063      1.00000
    123      -9.3534      1.00000
    124      -9.3297      1.00000
    125      -9.1249      1.00000
    126      -9.1221      1.00000
    127      -9.1176      1.00000
    128      -9.0333      1.00000
    129      -9.0018      1.00000
    130      -8.9944      1.00000
    131      -8.8449      1.00000
    132      -8.8376      1.00000
    133      -8.8184      1.00000
    134      -8.8144      1.00000
    135      -8.8050      1.00000
    136      -8.7843      1.00000
    137      -8.7825      1.00000
    138      -8.7759      1.00000
    139      -8.7370      1.00000
    140      -8.7316      1.00000
    141      -8.7153      1.00000
    142      -8.6810      1.00000
    143      -8.6793      1.00000
    144      -8.6623      1.00000
    145      -8.6591      1.00000
    146      -8.6500      1.00000
    147      -8.2613      1.00000
    148      -8.2524      1.00000
    149      -8.2420      1.00000
    150      -8.2283      1.00000
    151      -8.2215      1.00000
    152      -8.1982      1.00000
    153      -7.8869      1.00000
    154      -7.8603      1.00000
    155      -7.7112      1.00000
    156      -7.5182      1.00000
    157      -7.4079      1.00000
    158      -7.4007      1.00000
    159      -7.3809      1.00000
    160      -7.3678      1.00000
    161      -7.1094      1.00000
    162      -7.0986      1.00000
    163      -7.0439      1.00000
    164      -7.0269      1.00000
    165      -6.9914      1.00000
    166      -6.9459      1.00000
    167      -6.8866      1.00000
    168      -6.8766      1.00000
    169      -6.5814      1.00000
    170      -6.3944      1.00000
    171      -6.3832      1.00000
    172      -6.3371      1.00000
    173      -6.3008      1.00000
    174      -6.2703      1.00000
    175      -6.2626      1.00000
    176      -6.2026      1.00000
    177      -6.1903      1.00000
    178      -6.1890      1.00000
    179      -6.1733      1.00000
    180      -6.1596      1.00000
    181      -6.1507      1.00000
    182      -6.1259      1.00000
    183      -6.0430      1.00000
    184      -5.9593      1.00000
    185      -5.9514      1.00000
    186      -5.9172      1.00000
    187      -5.8596      1.00000
    188      -5.8260      1.00000
    189      -5.7890      1.00000
    190      -5.7767      1.00000
    191      -5.7405      1.00000
    192      -5.6888      1.00000
    193      -5.6798      1.00000
    194      -5.6303      1.00000
    195      -5.5724      1.00000
    196      -5.5690      1.00000
    197      -5.5211      1.00000
    198      -5.4271      1.00000
    199      -5.4023      1.00000
    200      -5.3911      1.00000
    201      -5.3447      1.00000
    202      -5.3305      1.00000
    203      -5.2326      1.00000
    204      -5.1796      1.00000
    205      -5.1727      1.00000
    206      -5.1003      1.00000
    207      -5.0695      1.00000
    208      -5.0410      1.00000
    209      -4.9946      1.00000
    210      -4.9691      1.00000
    211      -4.9463      1.00000
    212      -4.8843      1.00000
    213      -4.8480      1.00000
    214      -4.7947      1.00000
    215      -4.7758      1.00000
    216      -4.7587      1.00000
    217      -4.7309      1.00000
    218      -4.6482      1.00000
    219      -4.6067      1.00000
    220      -4.5392      1.00000
    221      -4.5305      1.00000
    222      -4.5052      1.00000
    223      -4.4570      1.00000
    224      -4.4529      1.00000
    225      -4.4327      1.00000
    226      -4.4295      1.00000
    227      -4.4057      1.00000
    228      -4.3973      1.00000
    229      -4.3916      1.00000
    230      -4.3684      1.00000
    231      -2.0896      1.00000
    232      -1.4224      1.00000
    233      -1.2615      0.00000
    234      -1.2432      0.00000
    235      -1.0455      0.00000
    236      -0.8728      0.00000
    237      -0.8375      0.00000
    238      -0.8225      0.00000
    239      -0.6805      0.00000
    240      -0.6399      0.00000
    241      -0.6212      0.00000
    242      -0.6053      0.00000
    243      -0.5274      0.00000
    244      -0.4648      0.00000
    245      -0.4492      0.00000
    246      -0.3809      0.00000
    247      -0.3762      0.00000
    248      -0.1936      0.00000
    249      -0.0802      0.00000
    250      -0.0500      0.00000
    251       0.0068      0.00000
    252       0.0381      0.00000
    253       0.1001      0.00000
    254       0.1111      0.00000
    255       0.5477      0.00000
    256       0.7360      0.00000
    257       0.7597      0.00000
    258       0.7719      0.00000
    259       0.7803      0.00000
    260       0.8447      0.00000
    261       0.8674      0.00000
    262       0.9263      0.00000
    263       0.9491      0.00000
    264       1.1491      0.00000
    265       1.1735      0.00000
    266       1.1936      0.00000
    267       1.2844      0.00000
    268       1.2941      0.00000
    269       1.3709      0.00000
    270       1.3862      0.00000
    271       1.4457      0.00000
    272       1.4721      0.00000
    273       1.5436      0.00000
    274       1.5998      0.00000
    275       1.6975      0.00000
    276       1.7098      0.00000
    277       1.7864      0.00000
    278       1.8248      0.00000
    279       1.9732      0.00000
    280       2.0554      0.00000
    281       2.0988      0.00000
    282       2.1332      0.00000
    283       2.2345      0.00000
    284       2.2449      0.00000
    285       2.3571      0.00000
    286       2.3663      0.00000
    287       2.3899      0.00000
    288       2.4268      0.00000
    289       2.4921      0.00000
    290       2.5790      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -60.2431      1.00000
      2     -60.2052      1.00000
      3     -60.1879      1.00000
      4     -60.0610      1.00000
      5     -59.6417      1.00000
      6     -59.5739      1.00000
      7     -36.7326      1.00000
      8     -36.6329      1.00000
      9     -36.6010      1.00000
     10     -36.5595      1.00000
     11     -36.4868      1.00000
     12     -36.4531      1.00000
     13     -36.4363      1.00000
     14     -36.4171      1.00000
     15     -36.3913      1.00000
     16     -36.3843      1.00000
     17     -36.2789      1.00000
     18     -36.1891      1.00000
     19     -36.1779      1.00000
     20     -36.1008      1.00000
     21     -36.0426      1.00000
     22     -35.9373      1.00000
     23     -35.6951      1.00000
     24     -35.6103      1.00000
     25     -25.1789      1.00000
     26     -25.1352      1.00000
     27     -25.0581      1.00000
     28     -25.0367      1.00000
     29     -25.0078      1.00000
     30     -25.0051      1.00000
     31     -24.9913      1.00000
     32     -24.9882      1.00000
     33     -24.9788      1.00000
     34     -24.9492      1.00000
     35     -24.9442      1.00000
     36     -24.9204      1.00000
     37     -22.8587      1.00000
     38     -22.8421      1.00000
     39     -22.8012      1.00000
     40     -22.7904      1.00000
     41     -22.7348      1.00000
     42     -22.7103      1.00000
     43     -22.6943      1.00000
     44     -22.6907      1.00000
     45     -22.6642      1.00000
     46     -22.6505      1.00000
     47     -22.6389      1.00000
     48     -22.6072      1.00000
     49     -21.5734      1.00000
     50     -21.5559      1.00000
     51     -21.5294      1.00000
     52     -21.0752      1.00000
     53     -20.5019      1.00000
     54     -19.4281      1.00000
     55     -19.4238      1.00000
     56     -19.4046      1.00000
     57     -19.4002      1.00000
     58     -19.3999      1.00000
     59     -19.3875      1.00000
     60     -17.1820      1.00000
     61     -17.1765      1.00000
     62     -17.1586      1.00000
     63     -17.1482      1.00000
     64     -17.1349      1.00000
     65     -17.1328      1.00000
     66     -16.5372      1.00000
     67     -16.5330      1.00000
     68     -16.5153      1.00000
     69     -16.5135      1.00000
     70     -16.5044      1.00000
     71     -16.4911      1.00000
     72     -14.6088      1.00000
     73     -14.5528      1.00000
     74     -14.5149      1.00000
     75     -14.4997      1.00000
     76     -14.4677      1.00000
     77     -14.4625      1.00000
     78     -13.0165      1.00000
     79     -13.0123      1.00000
     80     -12.9868      1.00000
     81     -12.9783      1.00000
     82     -12.9756      1.00000
     83     -12.9628      1.00000
     84     -12.6592      1.00000
     85     -12.5248      1.00000
     86     -12.4405      1.00000
     87     -12.3721      1.00000
     88     -12.3485      1.00000
     89     -12.3395      1.00000
     90     -11.7629      1.00000
     91     -11.7188      1.00000
     92     -11.6823      1.00000
     93     -11.6651      1.00000
     94     -11.6393      1.00000
     95     -11.6311      1.00000
     96     -11.0401      1.00000
     97     -11.0019      1.00000
     98     -10.9390      1.00000
     99     -10.8678      1.00000
    100     -10.8514      1.00000
    101     -10.7709      1.00000
    102     -10.6474      1.00000
    103     -10.6207      1.00000
    104     -10.5637      1.00000
    105     -10.5040      1.00000
    106     -10.4699      1.00000
    107     -10.4185      1.00000
    108     -10.3356      1.00000
    109     -10.1471      1.00000
    110     -10.0799      1.00000
    111     -10.0510      1.00000
    112     -10.0193      1.00000
    113      -9.9918      1.00000
    114      -9.9787      1.00000
    115      -9.9348      1.00000
    116      -9.9262      1.00000
    117      -9.8886      1.00000
    118      -9.8235      1.00000
    119      -9.8060      1.00000
    120      -9.4482      1.00000
    121      -9.4275      1.00000
    122      -9.3993      1.00000
    123      -9.3699      1.00000
    124      -9.3308      1.00000
    125      -9.1048      1.00000
    126      -9.0968      1.00000
    127      -9.0853      1.00000
    128      -9.0663      1.00000
    129      -9.0428      1.00000
    130      -9.0122      1.00000
    131      -8.8363      1.00000
    132      -8.8194      1.00000
    133      -8.8072      1.00000
    134      -8.7817      1.00000
    135      -8.7778      1.00000
    136      -8.7714      1.00000
    137      -8.7697      1.00000
    138      -8.7566      1.00000
    139      -8.7480      1.00000
    140      -8.7454      1.00000
    141      -8.7288      1.00000
    142      -8.6999      1.00000
    143      -8.6935      1.00000
    144      -8.6851      1.00000
    145      -8.6719      1.00000
    146      -8.6498      1.00000
    147      -8.2565      1.00000
    148      -8.2535      1.00000
    149      -8.2404      1.00000
    150      -8.2324      1.00000
    151      -8.2205      1.00000
    152      -8.2018      1.00000
    153      -7.8925      1.00000
    154      -7.8459      1.00000
    155      -7.7162      1.00000
    156      -7.4939      1.00000
    157      -7.4634      1.00000
    158      -7.4350      1.00000
    159      -7.3887      1.00000
    160      -7.2829      1.00000
    161      -7.1024      1.00000
    162      -7.0498      1.00000
    163      -7.0430      1.00000
    164      -7.0191      1.00000
    165      -7.0006      1.00000
    166      -6.9655      1.00000
    167      -6.9524      1.00000
    168      -6.8748      1.00000
    169      -6.5675      1.00000
    170      -6.3886      1.00000
    171      -6.3699      1.00000
    172      -6.3517      1.00000
    173      -6.3075      1.00000
    174      -6.2634      1.00000
    175      -6.2413      1.00000
    176      -6.2324      1.00000
    177      -6.1947      1.00000
    178      -6.1824      1.00000
    179      -6.1671      1.00000
    180      -6.1601      1.00000
    181      -6.1488      1.00000
    182      -6.1327      1.00000
    183      -6.0429      1.00000
    184      -5.9591      1.00000
    185      -5.9496      1.00000
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    188      -5.8231      1.00000
    189      -5.7916      1.00000
    190      -5.7792      1.00000
    191      -5.7433      1.00000
    192      -5.6868      1.00000
    193      -5.6795      1.00000
    194      -5.6351      1.00000
    195      -5.5724      1.00000
    196      -5.5662      1.00000
    197      -5.5178      1.00000
    198      -5.4271      1.00000
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    200      -5.3891      1.00000
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    270       1.4214      0.00000
    271       1.4341      0.00000
    272       1.4682      0.00000
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    274       1.6006      0.00000
    275       1.6523      0.00000
    276       1.7130      0.00000
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    280       1.9433      0.00000
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    287       2.3695      0.00000
    288       2.4533      0.00000
    289       2.4943      0.00000
    290       2.7760      0.00000

 k-point     3 :       0.0000    0.5000   -0.0000
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      2     -60.2052      1.00000
      3     -60.1879      1.00000
      4     -60.0610      1.00000
      5     -59.6417      1.00000
      6     -59.5739      1.00000
      7     -36.7326      1.00000
      8     -36.6329      1.00000
      9     -36.6010      1.00000
     10     -36.5595      1.00000
     11     -36.4868      1.00000
     12     -36.4531      1.00000
     13     -36.4363      1.00000
     14     -36.4171      1.00000
     15     -36.3913      1.00000
     16     -36.3843      1.00000
     17     -36.2789      1.00000
     18     -36.1891      1.00000
     19     -36.1780      1.00000
     20     -36.1008      1.00000
     21     -36.0426      1.00000
     22     -35.9373      1.00000
     23     -35.6951      1.00000
     24     -35.6103      1.00000
     25     -25.1790      1.00000
     26     -25.1353      1.00000
     27     -25.0582      1.00000
     28     -25.0367      1.00000
     29     -25.0078      1.00000
     30     -25.0051      1.00000
     31     -24.9913      1.00000
     32     -24.9883      1.00000
     33     -24.9788      1.00000
     34     -24.9493      1.00000
     35     -24.9442      1.00000
     36     -24.9204      1.00000
     37     -22.8587      1.00000
     38     -22.8421      1.00000
     39     -22.8012      1.00000
     40     -22.7904      1.00000
     41     -22.7348      1.00000
     42     -22.7104      1.00000
     43     -22.6944      1.00000
     44     -22.6907      1.00000
     45     -22.6642      1.00000
     46     -22.6505      1.00000
     47     -22.6389      1.00000
     48     -22.6072      1.00000
     49     -21.5734      1.00000
     50     -21.5559      1.00000
     51     -21.5295      1.00000
     52     -21.0752      1.00000
     53     -20.5019      1.00000
     54     -19.4283      1.00000
     55     -19.4237      1.00000
     56     -19.4050      1.00000
     57     -19.4002      1.00000
     58     -19.3994      1.00000
     59     -19.3877      1.00000
     60     -17.1860      1.00000
     61     -17.1691      1.00000
     62     -17.1621      1.00000
     63     -17.1482      1.00000
     64     -17.1358      1.00000
     65     -17.1318      1.00000
     66     -16.5373      1.00000
     67     -16.5329      1.00000
     68     -16.5154      1.00000
     69     -16.5135      1.00000
     70     -16.5042      1.00000
     71     -16.4912      1.00000
     72     -14.6124      1.00000
     73     -14.5446      1.00000
     74     -14.5121      1.00000
     75     -14.5088      1.00000
     76     -14.4731      1.00000
     77     -14.4553      1.00000
     78     -13.0189      1.00000
     79     -13.0096      1.00000
     80     -12.9888      1.00000
     81     -12.9763      1.00000
     82     -12.9712      1.00000
     83     -12.9672      1.00000
     84     -12.6611      1.00000
     85     -12.5244      1.00000
     86     -12.4411      1.00000
     87     -12.3738      1.00000
     88     -12.3588      1.00000
     89     -12.3247      1.00000
     90     -11.7644      1.00000
     91     -11.7188      1.00000
     92     -11.6850      1.00000
     93     -11.6625      1.00000
     94     -11.6412      1.00000
     95     -11.6288      1.00000
     96     -11.0389      1.00000
     97     -11.0027      1.00000
     98     -10.9402      1.00000
     99     -10.8651      1.00000
    100     -10.8503      1.00000
    101     -10.7747      1.00000
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    106     -10.4769      1.00000
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    108     -10.3372      1.00000
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    110     -10.0865      1.00000
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    263       1.0240      0.00000
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    280       1.9214      0.00000
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    287       2.3691      0.00000
    288       2.4672      0.00000
    289       2.4973      0.00000
    290       2.7231      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
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      2     -60.2052      1.00000
      3     -60.1879      1.00000
      4     -60.0610      1.00000
      5     -59.6417      1.00000
      6     -59.5739      1.00000
      7     -36.7326      1.00000
      8     -36.6329      1.00000
      9     -36.6010      1.00000
     10     -36.5595      1.00000
     11     -36.4868      1.00000
     12     -36.4531      1.00000
     13     -36.4363      1.00000
     14     -36.4171      1.00000
     15     -36.3913      1.00000
     16     -36.3843      1.00000
     17     -36.2789      1.00000
     18     -36.1891      1.00000
     19     -36.1780      1.00000
     20     -36.1008      1.00000
     21     -36.0426      1.00000
     22     -35.9373      1.00000
     23     -35.6951      1.00000
     24     -35.6103      1.00000
     25     -25.1789      1.00000
     26     -25.1352      1.00000
     27     -25.0582      1.00000
     28     -25.0367      1.00000
     29     -25.0079      1.00000
     30     -25.0051      1.00000
     31     -24.9912      1.00000
     32     -24.9883      1.00000
     33     -24.9788      1.00000
     34     -24.9492      1.00000
     35     -24.9442      1.00000
     36     -24.9204      1.00000
     37     -22.8587      1.00000
     38     -22.8421      1.00000
     39     -22.8012      1.00000
     40     -22.7904      1.00000
     41     -22.7348      1.00000
     42     -22.7103      1.00000
     43     -22.6943      1.00000
     44     -22.6908      1.00000
     45     -22.6642      1.00000
     46     -22.6505      1.00000
     47     -22.6389      1.00000
     48     -22.6072      1.00000
     49     -21.5734      1.00000
     50     -21.5559      1.00000
     51     -21.5295      1.00000
     52     -21.0752      1.00000
     53     -20.5019      1.00000
     54     -19.4284      1.00000
     55     -19.4236      1.00000
     56     -19.4046      1.00000
     57     -19.4002      1.00000
     58     -19.3999      1.00000
     59     -19.3876      1.00000
     60     -17.1830      1.00000
     61     -17.1713      1.00000
     62     -17.1647      1.00000
     63     -17.1458      1.00000
     64     -17.1354      1.00000
     65     -17.1329      1.00000
     66     -16.5374      1.00000
     67     -16.5328      1.00000
     68     -16.5154      1.00000
     69     -16.5136      1.00000
     70     -16.5044      1.00000
     71     -16.4911      1.00000
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     78     -13.0211      1.00000
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     80     -12.9924      1.00000
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     84     -12.6486      1.00000
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     86     -12.4133      1.00000
     87     -12.4065      1.00000
     88     -12.3733      1.00000
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     91     -11.7067      1.00000
     92     -11.6911      1.00000
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     96     -11.0275      1.00000
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    189      -5.7911      1.00000
    190      -5.7759      1.00000
    191      -5.7394      1.00000
    192      -5.6905      1.00000
    193      -5.6809      1.00000
    194      -5.6308      1.00000
    195      -5.5725      1.00000
    196      -5.5698      1.00000
    197      -5.5218      1.00000
    198      -5.4277      1.00000
    199      -5.4016      1.00000
    200      -5.3886      1.00000
    201      -5.3471      1.00000
    202      -5.3298      1.00000
    203      -5.2299      1.00000
    204      -5.1816      1.00000
    205      -5.1731      1.00000
    206      -5.0981      1.00000
    207      -5.0738      1.00000
    208      -5.0364      1.00000
    209      -5.0000      1.00000
    210      -4.9725      1.00000
    211      -4.9462      1.00000
    212      -4.8717      1.00000
    213      -4.8602      1.00000
    214      -4.7859      1.00000
    215      -4.7776      1.00000
    216      -4.7378      1.00000
    217      -4.6824      1.00000
    218      -4.6495      1.00000
    219      -4.6096      1.00000
    220      -4.6016      1.00000
    221      -4.5253      1.00000
    222      -4.4880      1.00000
    223      -4.4518      1.00000
    224      -4.4504      1.00000
    225      -4.4381      1.00000
    226      -4.4199      1.00000
    227      -4.4165      1.00000
    228      -4.4078      1.00000
    229      -4.4011      1.00000
    230      -4.3783      1.00000
    231      -1.9432      1.00000
    232      -1.7496      1.00000
    233      -1.2590      0.00000
    234      -1.0236      0.00000
    235      -0.9840      0.00000
    236      -0.8945      0.00000
    237      -0.8355      0.00000
    238      -0.8216      0.00000
    239      -0.7164      0.00000
    240      -0.6537      0.00000
    241      -0.6270      0.00000
    242      -0.6210      0.00000
    243      -0.5264      0.00000
    244      -0.4869      0.00000
    245      -0.4338      0.00000
    246      -0.4039      0.00000
    247      -0.3499      0.00000
    248      -0.1933      0.00000
    249      -0.0694      0.00000
    250      -0.0452      0.00000
    251       0.0126      0.00000
    252       0.0316      0.00000
    253       0.0674      0.00000
    254       0.1206      0.00000
    255       0.5593      0.00000
    256       0.7303      0.00000
    257       0.7667      0.00000
    258       0.7943      0.00000
    259       0.8008      0.00000
    260       0.8053      0.00000
    261       0.8356      0.00000
    262       0.9717      0.00000
    263       1.0159      0.00000
    264       1.1213      0.00000
    265       1.1524      0.00000
    266       1.2220      0.00000
    267       1.2939      0.00000
    268       1.3190      0.00000
    269       1.3739      0.00000
    270       1.4246      0.00000
    271       1.4508      0.00000
    272       1.4880      0.00000
    273       1.4899      0.00000
    274       1.5712      0.00000
    275       1.6312      0.00000
    276       1.7130      0.00000
    277       1.7682      0.00000
    278       1.8674      0.00000
    279       1.9238      0.00000
    280       1.9402      0.00000
    281       2.0311      0.00000
    282       2.0621      0.00000
    283       2.1160      0.00000
    284       2.1513      0.00000
    285       2.2207      0.00000
    286       2.3197      0.00000
    287       2.3892      0.00000
    288       2.4418      0.00000
    289       2.5160      0.00000
    290       2.7948      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
 -2.291 -26.151   0.003  -0.002  -0.005  -0.003   0.000   0.005
-26.151  13.080  -0.001   0.001   0.002   0.000  -0.000  -0.001
  0.003  -0.001 -29.689   0.000   0.056  12.134   0.000  -0.035
 -0.002   0.001   0.000 -29.683   0.025   0.000  12.132  -0.017
 -0.005   0.002   0.056   0.025 -29.765  -0.035  -0.017  12.183
 -0.003   0.000  12.134   0.000  -0.035   4.246   0.000   0.018
  0.000  -0.000   0.000  12.132  -0.017   0.000   4.250   0.007
  0.005  -0.001  -0.035  -0.017  12.183   0.018   0.007   4.223
  0.046   0.002  -0.007   0.001   0.012   0.005  -0.001  -0.006
  0.001  -0.001  -0.000  -0.003   0.001   0.000   0.001  -0.001
  0.022  -0.001  -0.005   0.000   0.006   0.003   0.000  -0.004
  0.018   0.005   0.001   0.002  -0.001  -0.001   0.002   0.000
 -0.030  -0.004   0.006  -0.001  -0.002  -0.002   0.000   0.003
  0.057   0.001  -0.009   0.001   0.015   0.006  -0.001  -0.008
  0.001  -0.001  -0.000  -0.004   0.001   0.000   0.001  -0.001
  0.027  -0.001  -0.007   0.000   0.008   0.004   0.000  -0.005
  0.023   0.005   0.001   0.002  -0.002  -0.001   0.002   0.000
 -0.037  -0.004   0.007  -0.001  -0.003  -0.003   0.000   0.004
 pseudopotential strength for first ion, spin component:           2
 -2.281 -26.178   0.003  -0.002  -0.005  -0.003   0.000   0.005
-26.178  13.101  -0.001   0.001   0.003   0.001  -0.000  -0.001
  0.003  -0.001 -29.708   0.002   0.043  12.148  -0.001  -0.026
 -0.002   0.001   0.002 -29.715   0.023  -0.001  12.155  -0.016
 -0.005   0.003   0.043   0.023 -29.787  -0.026  -0.016  12.198
 -0.003   0.001  12.148  -0.001  -0.026   4.239   0.001   0.015
  0.000  -0.000  -0.001  12.155  -0.016   0.001   4.240   0.006
  0.005  -0.001  -0.026  -0.016  12.198   0.015   0.006   4.216
  0.037  -0.000  -0.006   0.001   0.013   0.005  -0.001  -0.007
  0.002  -0.000  -0.000  -0.003   0.001   0.000   0.001  -0.001
  0.017  -0.002  -0.006   0.000   0.006   0.003   0.000  -0.003
  0.017   0.004   0.001   0.001  -0.001  -0.001   0.002   0.000
 -0.030  -0.004   0.006  -0.001  -0.002  -0.002   0.000   0.003
  0.045  -0.001  -0.008   0.001   0.016   0.006  -0.001  -0.009
  0.003  -0.001  -0.000  -0.004   0.001   0.000   0.001  -0.001
  0.021  -0.003  -0.007   0.000   0.007   0.004   0.000  -0.004
  0.021   0.005   0.001   0.001  -0.002  -0.001   0.002   0.000
 -0.037  -0.005   0.007  -0.001  -0.003  -0.002   0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.991  -0.104   0.000  -0.000  -0.001   0.000  -0.000  -0.000   0.008  -0.002   0.003   0.008  -0.008  -0.009   0.002  -0.003
 -0.104   1.345   0.000  -0.001  -0.001  -0.038   0.004   0.091  -0.268  -0.076  -0.155   0.047   0.044   0.144   0.039   0.071
  0.000   0.000   1.971  -0.000   0.000  -0.067  -0.000  -0.001   0.030  -0.005   0.024  -0.002  -0.028  -0.027   0.004  -0.022
 -0.000  -0.001  -0.000   1.971  -0.000  -0.000  -0.068   0.000  -0.002   0.016  -0.003  -0.005   0.001   0.002  -0.014   0.002
 -0.001  -0.001   0.000  -0.000   1.971  -0.001   0.000  -0.066  -0.055  -0.003  -0.032  -0.002   0.020   0.049   0.002   0.028
  0.000  -0.038  -0.067  -0.000  -0.001   0.177  -0.003  -0.008   0.217  -0.028   0.191  -0.009  -0.223  -0.136   0.022  -0.122
 -0.000   0.004  -0.000  -0.068   0.000  -0.003   0.165   0.004  -0.013   0.136   0.001  -0.061   0.021   0.005  -0.087  -0.005
 -0.000   0.091  -0.001   0.000  -0.066  -0.008   0.004   0.175  -0.421  -0.022  -0.251   0.004   0.163   0.271   0.008   0.159
  0.008  -0.268   0.030  -0.002  -0.055   0.217  -0.013  -0.421   5.790  -0.064   2.607   0.070  -1.974  -3.629   0.065  -1.821
 -0.002  -0.076  -0.005   0.016  -0.003  -0.028   0.136  -0.022  -0.064   6.740  -0.006   2.418   0.148   0.066  -4.425   0.023
  0.003  -0.155   0.024  -0.003  -0.032   0.191   0.001  -0.251   2.607  -0.006   3.638   0.038  -1.494  -1.822   0.023  -2.196
  0.008   0.047  -0.002  -0.005  -0.002  -0.009  -0.061   0.004   0.070   2.418   0.038   3.539   0.121  -0.084  -1.725  -0.060
 -0.008   0.044  -0.028   0.001   0.020  -0.223   0.021   0.163  -1.974   0.148  -1.494   0.121   3.426   1.389  -0.135   1.066
 -0.009   0.144  -0.027   0.002   0.049  -0.136   0.005   0.271  -3.629   0.066  -1.822  -0.084   1.389   2.357  -0.053   1.201
  0.002   0.039   0.004  -0.014   0.002   0.022  -0.087   0.008   0.065  -4.425   0.023  -1.725  -0.135  -0.053   2.946  -0.029
 -0.003   0.071  -0.022   0.002   0.028  -0.122  -0.005   0.159  -1.821   0.023  -2.196  -0.060   1.066   1.201  -0.029   1.507
 -0.008  -0.001   0.002   0.004   0.002   0.003   0.031   0.012  -0.083  -1.725  -0.062  -2.165  -0.033   0.072   1.224   0.061
  0.009  -0.034   0.025  -0.001  -0.018   0.143  -0.007  -0.116   1.390  -0.136   1.064  -0.033  -2.051  -0.989   0.109  -0.720
 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   0.002  -0.000   0.001   0.000   0.000  -0.002   0.000  -0.001
 -0.000  -0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.002  -0.000   0.000   0.003  -0.000   0.001
 -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   0.001  -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   0.001  -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   0.001
  0.002  -0.003  -0.001  -0.000  -0.000  -0.000  -0.000  -0.001   0.003   0.000   0.002  -0.000  -0.001  -0.007  -0.001   0.004
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.002   0.000   0.002  -0.000  -0.001  -0.003   0.000
  0.001  -0.002   0.000   0.000   0.000   0.001  -0.000   0.000   0.002   0.000   0.000  -0.001  -0.001   0.004   0.000  -0.010
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.002  -0.001   0.002   0.000   0.001  -0.001  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.001   0.000   0.001   0.001   0.000  -0.000
 -0.002   0.003   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.007  -0.001   0.004   0.001   0.001  -0.001  -0.000   0.009
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.003   0.000  -0.001   0.000  -0.000   0.003   0.001
 -0.001   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.004   0.000  -0.010  -0.000  -0.000   0.009   0.001  -0.011
 -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.001  -0.001  -0.001  -0.003  -0.001   0.001   0.001  -0.002
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.002  -0.000  -0.002  -0.001  -0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.199   6.248   1.763  10.210
  2        2.200   6.248   1.771  10.220
  3        2.224   6.249   1.902  10.375
  4        2.188   6.212   1.864  10.264
  5        2.193   6.218   1.866  10.276
  6        2.195   6.247   1.764  10.206
  7        0.641   0.047   0.000   0.688
  8        0.642   0.047   0.000   0.689
  9        0.642   0.047   0.000   0.689
 10        0.643   0.047   0.000   0.690
 11        0.643   0.047   0.000   0.689
 12        0.642   0.047   0.000   0.689
 13        0.643   0.047   0.000   0.690
 14        0.643   0.047   0.000   0.689
 15        0.641   0.047   0.000   0.688
 16        0.641   0.047   0.000   0.688
 17        0.644   0.047   0.000   0.690
 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        0.642   0.047   0.000   0.689
 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        0.641   0.047   0.000   0.688
 27        0.642   0.047   0.000   0.689
 28        0.643   0.047   0.000   0.690
 29        0.643   0.047   0.000   0.689
 30        0.643   0.047   0.000   0.690
 31        0.614   0.122   0.000   0.736
 32        0.615   0.122   0.000   0.737
 33        0.614   0.123   0.000   0.737
 34        0.871   1.770   0.000   2.640
 35        0.871   1.770   0.000   2.641
 36        0.870   1.768   0.000   2.638
 37        0.870   1.770   0.000   2.640
 38        0.870   1.769   0.000   2.639
 39        0.871   1.769   0.000   2.640
 40        0.870   1.769   0.000   2.640
 41        0.869   1.768   0.000   2.637
 42        0.871   1.770   0.000   2.641
 43        0.871   1.770   0.000   2.640
 44        0.870   1.769   0.000   2.639
 45        0.870   1.769   0.000   2.639
 46        0.870   1.770   0.000   2.640
 47        0.870   1.768   0.000   2.638
 48        0.871   1.769   0.000   2.640
 49        0.871   1.770   0.000   2.641
 50        0.871   1.769   0.000   2.640
 51        0.870   1.767   0.000   2.637
 52        0.870   1.770   0.000   2.640
 53        0.871   1.769   0.000   2.639
 54        0.870   1.768   0.000   2.638
 55        0.870   1.770   0.000   2.640
 56        0.870   1.768   0.000   2.637
 57        0.871   1.770   0.000   2.641
 58        0.856   1.706   0.000   2.562
 59        0.865   1.780   0.000   2.645
 60        0.857   1.700   0.000   2.557
 61        0.865   1.778   0.000   2.643
 62        0.857   1.698   0.000   2.556
 63        0.864   1.777   0.000   2.641
 64        0.857   1.697   0.000   2.555
 65        0.865   1.782   0.000   2.647
 66        0.856   1.697   0.000   2.553
 67        0.865   1.777   0.000   2.642
 68        0.855   1.697   0.000   2.552
 69        0.864   1.775   0.000   2.639
 70        0.857   1.697   0.000   2.555
 71        0.864   1.782   0.000   2.646
 72        0.855   1.697   0.000   2.552
 73        0.864   1.776   0.000   2.640
 74        0.857   1.697   0.000   2.554
 75        0.865   1.777   0.000   2.642
 76        0.857   1.706   0.000   2.563
 77        0.866   1.778   0.000   2.644
 78        0.857   1.697   0.000   2.553
 79        0.864   1.776   0.000   2.640
 80        0.856   1.701   0.000   2.557
 81        0.865   1.779   0.000   2.644
 82        1.569   3.595   0.000   5.165
 83        1.569   3.595   0.000   5.164
 84        1.570   3.581   0.000   5.151
 85        1.569   3.583   0.000   5.152
 86        1.568   3.586   0.000   5.154
 87        1.569   3.590   0.000   5.159
 88        1.569   3.583   0.000   5.152
 89        1.568   3.585   0.000   5.153
 90        1.569   3.590   0.000   5.159
 91        1.569   3.596   0.000   5.165
 92        1.568   3.591   0.000   5.159
 93        1.570   3.582   0.000   5.152
 94        1.569   3.583   0.000   5.152
 95        1.569   3.586   0.000   5.154
 96        1.569   3.590   0.000   5.159
 97        1.569   3.594   0.000   5.163
 98        1.569   3.595   0.000   5.164
 99        1.570   3.583   0.000   5.153
100        1.568   3.595   0.000   5.163
101        1.569   3.594   0.000   5.163
102        1.570   3.582   0.000   5.152
103        1.569   3.583   0.000   5.152
104        1.568   3.584   0.000   5.152
105        1.568   3.589   0.000   5.157
106        1.580   3.457   0.000   5.037
107        1.576   3.492   0.000   5.069
108        1.568   3.547   0.000   5.115
109        1.566   3.552   0.000   5.118
110        1.566   3.551   0.000   5.118
------------------------------------------------
tot      117.507 226.816  10.930 355.253
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000  -0.040  -0.041
  2       -0.000  -0.000  -0.024  -0.025
  3        0.001   0.001   0.087   0.089
  4        0.003   0.006   0.487   0.496
  5        0.003   0.006   0.454   0.463
  6       -0.000   0.001  -0.115  -0.115
  7        0.000  -0.000   0.000   0.000
  8       -0.000   0.000   0.000  -0.000
  9       -0.000   0.000   0.000  -0.000
 10       -0.000   0.000   0.000  -0.000
 11        0.000  -0.000   0.000   0.000
 12        0.000  -0.000   0.000   0.000
 13       -0.000   0.000   0.000  -0.000
 14        0.000  -0.000   0.000   0.000
 15        0.000  -0.000   0.000   0.000
 16        0.000  -0.000   0.000   0.000
 17       -0.000   0.000   0.000  -0.000
 18       -0.000   0.000   0.000  -0.000
 19       -0.000   0.000   0.000  -0.000
 20        0.000  -0.000   0.000   0.000
 21        0.000  -0.000   0.000   0.000
 22        0.000  -0.000   0.000   0.000
 23       -0.000   0.000   0.000  -0.000
 24       -0.000   0.000   0.000  -0.000
 25        0.000  -0.000   0.000   0.000
 26       -0.000   0.000   0.000  -0.000
 27       -0.000   0.000   0.000  -0.000
 28       -0.000   0.000   0.000  -0.000
 29        0.000  -0.000   0.000   0.000
 30        0.000  -0.000   0.000   0.000
 31        0.000   0.000   0.000   0.000
 32        0.001   0.000   0.000   0.001
 33       -0.000   0.000   0.000   0.000
 34       -0.000  -0.005   0.000  -0.006
 35        0.000   0.002   0.000   0.002
 36        0.000   0.002   0.000   0.002
 37        0.000   0.006   0.000   0.007
 38       -0.000  -0.002   0.000  -0.003
 39       -0.000  -0.002   0.000  -0.003
 40        0.000   0.007   0.000   0.007
 41       -0.000  -0.003   0.000  -0.003
 42       -0.000  -0.002   0.000  -0.002
 43       -0.000  -0.004   0.000  -0.005
 44        0.000   0.002   0.000   0.002
 45        0.000   0.003   0.000   0.003
 46        0.000   0.007   0.000   0.007
 47       -0.000  -0.002   0.000  -0.002
 48       -0.000  -0.003   0.000  -0.003
 49       -0.000  -0.004   0.000  -0.005
 50        0.000   0.003   0.000   0.003
 51        0.000   0.002   0.000   0.002
 52       -0.000  -0.005   0.000  -0.006
 53        0.000   0.002   0.000   0.002
 54        0.000   0.002   0.000   0.002
 55        0.000   0.006   0.000   0.007
 56       -0.000  -0.003   0.000  -0.003
 57       -0.000  -0.002   0.000  -0.002
 58       -0.001  -0.013   0.000  -0.014
 59        0.001   0.008   0.000   0.008
 60        0.000   0.007   0.000   0.007
 61       -0.000  -0.003   0.000  -0.003
 62        0.000   0.004   0.000   0.004
 63       -0.000  -0.004   0.000  -0.004
 64        0.004   0.024   0.000   0.027
 65       -0.001  -0.007   0.000  -0.008
 66       -0.000  -0.005   0.000  -0.005
 67        0.000   0.003   0.000   0.003
 68       -0.000  -0.007   0.000  -0.007
 69        0.000   0.002   0.000   0.002
 70        0.004   0.024   0.000   0.028
 71       -0.001  -0.008   0.000  -0.009
 72       -0.000  -0.008   0.000  -0.008
 73        0.000   0.002   0.000   0.002
 74       -0.000  -0.004   0.000  -0.004
 75        0.000   0.002   0.000   0.003
 76       -0.001  -0.009   0.000  -0.010
 77        0.001   0.007   0.000   0.008
 78        0.000   0.005   0.000   0.005
 79       -0.000  -0.004   0.000  -0.004
 80        0.001   0.008   0.000   0.009
 81       -0.000  -0.003   0.000  -0.003
 82        0.000   0.002   0.000   0.003
 83       -0.000   0.000   0.000   0.000
 84       -0.000  -0.004   0.000  -0.004
 85       -0.000  -0.008   0.000  -0.008
 86        0.000  -0.006   0.000  -0.006
 87        0.000   0.005   0.000   0.006
 88       -0.000  -0.007   0.000  -0.007
 89        0.000  -0.009   0.000  -0.009
 90        0.000   0.004   0.000   0.004
 91        0.000   0.002   0.000   0.002
 92        0.000  -0.000   0.000   0.000
 93       -0.000  -0.004   0.000  -0.004
 94       -0.000  -0.008   0.000  -0.009
 95        0.000  -0.006   0.000  -0.006
 96        0.000   0.006   0.000   0.006
 97        0.000   0.002   0.000   0.002
 98       -0.000  -0.000   0.000  -0.000
 99       -0.000  -0.004   0.000  -0.004
100        0.000   0.002   0.000   0.002
101        0.000  -0.000   0.000  -0.000
102       -0.000  -0.004   0.000  -0.004
103       -0.000  -0.007   0.000  -0.007
104        0.000  -0.008   0.000  -0.008
105        0.000   0.005   0.000   0.005
106       -0.000  -0.004   0.000  -0.005
107       -0.001  -0.011   0.000  -0.011
108        0.000   0.001   0.000   0.001
109        0.001   0.006   0.000   0.006
110        0.000   0.001   0.000   0.001
------------------------------------------------
tot        0.014  -0.018   0.850   0.846
 
    FORLOC:  cpu time    0.0727: real time    0.0727
    FORNL :  cpu time   15.3717: real time   15.3753
    STRESS:  cpu time   26.5870: real time   26.5932
    FORCOR:  cpu time    0.4735: real time    0.4748
    OFIELD:  cpu time    0.0011: real time    0.0011

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -6.32810

 E6    (eV) :    -4.3017
 E8    (eV) :    -2.0264
 % E8        : 32.02
    FORVDW:  cpu time    0.5546: real time    0.5551

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   334.47519   334.47519   334.47519
  Ewald    3252.09906  2992.83249 15803.85037   171.18081  -109.73666   -79.35899
  Hartree 12052.56836 11889.86068 24046.21300    85.78036   -46.08789   -28.67106
  E(xc)   -2052.77053 -2053.32677 -2053.41297     0.50542    -0.35043    -0.22379
  Local  -21070.65349-20657.65758-45769.92596  -256.31251   141.75038    94.26287
  n-local -1135.54317 -1128.56837 -1108.01332    -5.85897     2.26426     0.36553
  augment   543.67573   542.07138   550.82412     2.06686     0.01613     1.09425
  Kinetic  8079.08768  8081.88542  8197.62390     3.04367    12.28321    12.62782
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.56861    -3.55998    -4.56714    -0.01843     0.00157    -0.00199
  -------------------------------------------------------------------------------------
  Total      -0.62978    -1.98754    -2.93281     0.38722     0.14058     0.09465
  in kB      -0.32690    -1.03166    -1.52231     0.20099     0.07297     0.04913
  external pressure =       -0.96 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
 -----------------------------------------------------------------------------------------------
   -.607E+03 0.354E+03 0.106E+02   0.608E+03 -.355E+03 -.103E+02   -.138E+01 0.588E+00 -.263E+00
   0.170E+02 -.701E+03 -.924E+01   -.164E+02 0.703E+03 0.904E+01   -.584E+00 -.155E+01 0.200E+00
   0.765E+03 0.447E+03 -.623E+01   -.762E+03 -.445E+03 0.617E+01   -.317E+01 -.182E+01 0.690E-01
   0.791E+03 -.436E+03 0.881E+00   -.787E+03 0.435E+03 -.904E+00   -.410E+01 0.153E+01 0.279E-01
   0.285E+02 0.901E+03 0.299E+00   -.277E+02 -.897E+03 -.279E+00   -.830E+00 -.425E+01 -.162E-01
   -.629E+03 -.384E+03 -.131E+02   0.630E+03 0.384E+03 0.128E+02   -.106E+01 -.709E-01 0.301E+00
   -.563E+02 0.728E+02 0.410E+00   0.574E+02 -.779E+02 0.225E+01   -.114E+01 0.514E+01 -.266E+01
   -.347E+02 -.828E+02 -.217E+01   0.386E+02 0.863E+02 0.486E+01   -.389E+01 -.351E+01 -.270E+01
   0.946E+02 0.836E+01 -.716E+01   -.997E+02 -.680E+01 0.973E+01   0.504E+01 -.156E+01 -.257E+01
   0.506E+02 -.782E+02 -.932E+01   -.517E+02 0.834E+02 0.118E+02   0.101E+01 -.521E+01 -.251E+01
   0.393E+02 0.864E+02 -.959E+01   -.431E+02 -.899E+02 0.123E+02   0.387E+01 0.350E+01 -.270E+01
   -.894E+02 -.118E+02 -.371E+01   0.944E+02 0.103E+02 0.637E+01   -.502E+01 0.155E+01 -.267E+01
   -.417E+02 0.835E+02 0.952E+01   0.456E+02 -.870E+02 -.120E+02   -.398E+01 0.352E+01 0.252E+01
   0.942E+02 -.670E+01 0.729E+01   -.992E+02 0.495E+01 -.983E+01   0.498E+01 0.176E+01 0.254E+01
   -.530E+02 -.728E+02 0.115E+01   0.542E+02 0.780E+02 -.368E+01   -.110E+01 -.521E+01 0.253E+01
   0.350E+02 -.850E+02 -.571E+00   -.389E+02 0.885E+02 -.207E+01   0.390E+01 -.354E+01 0.264E+01
   -.895E+02 0.846E+01 0.567E+00   0.945E+02 -.675E+01 -.306E+01   -.501E+01 -.172E+01 0.250E+01
   0.531E+02 0.791E+02 0.478E+01   -.542E+02 -.843E+02 -.723E+01   0.108E+01 0.522E+01 0.246E+01
   0.520E+02 -.774E+02 0.111E+02   -.531E+02 0.826E+02 -.137E+02   0.110E+01 -.514E+01 0.262E+01
   0.402E+02 0.860E+02 0.913E+01   -.441E+02 -.895E+02 -.118E+02   0.392E+01 0.348E+01 0.264E+01
   -.899E+02 -.114E+02 0.354E+01   0.949E+02 0.991E+01 -.614E+01   -.507E+01 0.153E+01 0.260E+01
   -.549E+02 0.735E+02 -.162E+01   0.560E+02 -.787E+02 -.949E+00   -.107E+01 0.517E+01 0.258E+01
   -.345E+02 -.831E+02 0.362E+01   0.383E+02 0.867E+02 -.636E+01   -.385E+01 -.352E+01 0.275E+01
   0.945E+02 0.867E+01 0.718E+01   -.995E+02 -.709E+01 -.979E+01   0.502E+01 -.158E+01 0.261E+01
   0.367E+02 -.841E+02 0.217E+01   -.406E+02 0.876E+02 0.323E+00   0.397E+01 -.349E+01 -.250E+01
   -.894E+02 0.909E+01 -.549E+00   0.944E+02 -.736E+01 0.314E+01   -.501E+01 -.174E+01 -.259E+01
   0.535E+02 0.788E+02 -.538E+01   -.546E+02 -.840E+02 0.787E+01   0.110E+01 0.520E+01 -.250E+01
   -.410E+02 0.838E+02 -.107E+02   0.449E+02 -.873E+02 0.133E+02   -.393E+01 0.352E+01 -.259E+01
   0.943E+02 -.667E+01 -.684E+01   -.994E+02 0.495E+01 0.934E+01   0.502E+01 0.173E+01 -.250E+01
   -.522E+02 -.731E+02 0.934E-01   0.533E+02 0.783E+02 0.235E+01   -.106E+01 -.522E+01 -.245E+01
   -.614E+02 -.133E+03 0.485E+02   0.667E+02 0.137E+03 -.528E+02   -.526E+01 -.470E+01 0.431E+01
   -.148E+03 -.887E+01 0.377E+02   0.155E+03 0.639E+01 -.411E+02   -.715E+01 0.248E+01 0.341E+01
   -.102E+03 0.991E+02 -.595E+02   0.105E+03 -.105E+03 0.649E+02   -.313E+01 0.554E+01 -.535E+01
   -.131E+03 0.153E+03 0.234E+02   0.132E+03 -.155E+03 -.228E+02   -.610E+00 0.180E+01 -.579E+00
   -.637E+02 -.177E+03 0.101E+02   0.649E+02 0.178E+03 -.956E+01   -.121E+01 -.138E+01 -.575E+00
   0.213E+03 0.302E+02 0.370E+01   -.215E+03 -.298E+02 -.320E+01   0.165E+01 -.314E+00 -.493E+00
   0.118E+03 -.165E+03 -.120E+02   -.119E+03 0.167E+03 0.124E+02   0.568E+00 -.163E+01 -.427E+00
   0.807E+02 0.200E+03 -.330E+01   -.819E+02 -.201E+03 0.383E+01   0.117E+01 0.125E+01 -.520E+00
   -.186E+03 -.336E+02 0.474E+01   0.188E+03 0.333E+02 -.409E+01   -.178E+01 0.354E+00 -.641E+00
   -.826E+02 0.185E+03 0.123E+02   0.837E+02 -.187E+03 -.127E+02   -.115E+01 0.136E+01 0.452E+00
   0.212E+03 -.245E+02 -.120E+01   -.214E+03 0.241E+02 0.729E+00   0.164E+01 0.391E+00 0.457E+00
   -.118E+03 -.147E+03 -.906E+01   0.119E+03 0.149E+03 0.850E+01   -.591E+00 -.178E+01 0.552E+00
   0.676E+02 -.190E+03 -.242E+02   -.688E+02 0.191E+03 0.236E+02   0.123E+01 -.134E+01 0.587E+00
   -.187E+03 0.282E+02 -.126E+02   0.189E+03 -.279E+02 0.122E+02   -.160E+01 -.316E+00 0.422E+00
   0.130E+03 0.173E+03 -.839E+01   -.130E+03 -.175E+03 0.794E+01   0.564E+00 0.165E+01 0.447E+00
   0.121E+03 -.164E+03 0.153E+02   -.121E+03 0.165E+03 -.158E+02   0.539E+00 -.161E+01 0.510E+00
   0.828E+02 0.199E+03 0.276E+01   -.840E+02 -.201E+03 -.327E+01   0.116E+01 0.124E+01 0.505E+00
   -.187E+03 -.332E+02 -.447E+01   0.189E+03 0.329E+02 0.390E+01   -.187E+01 0.311E+00 0.558E+00
   -.128E+03 0.156E+03 -.266E+02   0.129E+03 -.157E+03 0.260E+02   -.532E+00 0.164E+01 0.537E+00
   -.630E+02 -.178E+03 -.638E+01   0.642E+02 0.180E+03 0.575E+01   -.124E+01 -.141E+01 0.618E+00
   0.212E+03 0.307E+02 -.354E+01   -.214E+03 -.304E+02 0.304E+01   0.169E+01 -.333E+00 0.492E+00
   0.703E+02 -.189E+03 0.261E+02   -.714E+02 0.190E+03 -.256E+02   0.107E+01 -.119E+01 -.428E+00
   -.187E+03 0.289E+02 0.135E+02   0.188E+03 -.284E+02 -.129E+02   -.187E+01 -.419E+00 -.559E+00
   0.131E+03 0.173E+03 0.795E+01   -.131E+03 -.175E+03 -.748E+01   0.560E+00 0.165E+01 -.472E+00
   -.807E+02 0.187E+03 -.149E+02   0.819E+02 -.188E+03 0.154E+02   -.114E+01 0.132E+01 -.476E+00
   0.213E+03 -.243E+02 0.217E+01   -.215E+03 0.239E+02 -.169E+01   0.165E+01 0.398E+00 -.465E+00
   -.117E+03 -.148E+03 0.117E+02   0.118E+03 0.149E+03 -.113E+02   -.536E+00 -.161E+01 -.457E+00
   -.186E+03 -.109E+03 0.196E+03   0.189E+03 0.111E+03 -.201E+03   -.329E+01 -.198E+01 0.556E+01
   -.801E+02 -.476E+02 0.787E+02   0.807E+02 0.478E+02 -.796E+02   -.595E+00 -.264E+00 0.897E+00
   0.213E+03 -.824E+02 0.185E+03   -.217E+03 0.841E+02 -.190E+03   0.359E+01 -.180E+01 0.523E+01
   0.905E+02 -.263E+02 0.609E+02   -.911E+02 0.267E+02 -.618E+02   0.600E+00 -.355E+00 0.883E+00
   0.329E+02 0.226E+03 0.185E+03   -.331E+02 -.230E+03 -.191E+03   0.211E+00 0.403E+01 0.519E+01
   0.201E+02 0.914E+02 0.601E+02   -.200E+02 -.922E+02 -.610E+02   -.471E-01 0.706E+00 0.882E+00
   0.198E+03 0.114E+03 0.169E+03   -.202E+03 -.116E+03 -.174E+03   0.357E+01 0.204E+01 0.522E+01
   0.759E+02 0.434E+02 0.405E+02   -.766E+02 -.437E+02 -.415E+02   0.661E+00 0.378E+00 0.966E+00
   -.176E+03 0.138E+03 0.181E+03   0.179E+03 -.140E+03 -.187E+03   -.316E+01 0.208E+01 0.521E+01
   -.678E+02 0.616E+02 0.570E+02   0.683E+02 -.619E+02 -.578E+02   -.499E+00 0.326E+00 0.772E+00
   0.332E+02 -.223E+03 0.182E+03   -.335E+02 0.226E+03 -.187E+03   0.262E+00 -.380E+01 0.524E+01
   0.205E+02 -.891E+02 0.562E+02   -.206E+02 0.897E+02 -.570E+02   0.129E-01 -.597E+00 0.770E+00
   0.199E+03 0.113E+03 -.168E+03   -.202E+03 -.115E+03 0.173E+03   0.353E+01 0.202E+01 -.524E+01
   0.762E+02 0.440E+02 -.408E+02   -.769E+02 -.444E+02 0.417E+02   0.620E+00 0.412E+00 -.953E+00
   0.313E+02 -.223E+03 -.182E+03   -.317E+02 0.227E+03 0.187E+03   0.375E+00 -.396E+01 -.537E+01
   0.192E+02 -.896E+02 -.560E+02   -.192E+02 0.903E+02 0.569E+02   -.261E-01 -.682E+00 -.907E+00
   -.174E+03 0.139E+03 -.182E+03   0.177E+03 -.142E+03 0.187E+03   -.321E+01 0.213E+01 -.519E+01
   -.663E+02 0.625E+02 -.560E+02   0.669E+02 -.628E+02 0.568E+02   -.540E+00 0.321E+00 -.802E+00
   -.185E+03 -.105E+03 -.198E+03   0.188E+03 0.107E+03 0.204E+03   -.317E+01 -.180E+01 -.536E+01
   -.792E+02 -.449E+02 -.791E+02   0.797E+02 0.452E+02 0.799E+02   -.498E+00 -.305E+00 -.757E+00
   0.271E+02 0.227E+03 -.184E+03   -.272E+02 -.231E+03 0.190E+03   0.143E+00 0.402E+01 -.518E+01
   0.174E+02 0.916E+02 -.594E+02   -.175E+02 -.923E+02 0.602E+02   0.269E-01 0.681E+00 -.859E+00
   0.213E+03 -.843E+02 -.184E+03   -.217E+03 0.861E+02 0.189E+03   0.375E+01 -.185E+01 -.530E+01
   0.910E+02 -.281E+02 -.599E+02   -.917E+02 0.284E+02 0.608E+02   0.633E+00 -.391E+00 -.938E+00
   -.430E+03 0.565E+02 0.250E+03   0.445E+03 -.896E+02 -.243E+03   -.152E+02 0.330E+02 -.735E+01
   0.170E+03 -.389E+03 0.240E+03   -.147E+03 0.419E+03 -.233E+03   -.224E+02 -.306E+02 -.736E+01
   0.397E+03 0.360E+03 0.199E+03   -.436E+03 -.357E+03 -.191E+03   0.384E+02 -.304E+01 -.761E+01
   0.487E+03 -.150E+03 0.200E+03   -.501E+03 0.186E+03 -.193E+03   0.148E+02 -.353E+02 -.713E+01
   -.108E+03 0.501E+03 0.207E+03   0.850E+02 -.530E+03 -.200E+03   0.231E+02 0.295E+02 -.741E+01
   -.257E+03 -.359E+03 0.228E+03   0.294E+03 0.357E+03 -.220E+03   -.376E+02 0.186E+01 -.815E+01
   0.119E+03 0.498E+03 -.199E+03   -.961E+02 -.529E+03 0.192E+03   -.228E+02 0.308E+02 0.706E+01
   0.379E+03 -.339E+03 -.211E+03   -.416E+03 0.333E+03 0.203E+03   0.370E+02 0.626E+01 0.740E+01
   -.425E+03 -.503E+02 -.237E+03   0.441E+03 0.847E+02 0.230E+03   -.167E+02 -.344E+02 0.754E+01
   -.156E+03 -.400E+03 -.251E+03   0.134E+03 0.430E+03 0.244E+03   0.216E+02 -.304E+02 0.725E+01
   -.263E+03 0.345E+03 -.234E+03   0.300E+03 -.340E+03 0.226E+03   -.374E+02 -.445E+01 0.807E+01
   0.501E+03 0.171E+03 -.211E+03   -.516E+03 -.206E+03 0.205E+03   0.154E+02 0.355E+02 0.653E+01
   0.488E+03 -.151E+03 -.198E+03   -.503E+03 0.186E+03 0.191E+03   0.148E+02 -.351E+02 0.718E+01
   -.105E+03 0.503E+03 -.207E+03   0.824E+02 -.533E+03 0.199E+03   0.231E+02 0.296E+02 0.744E+01
   -.258E+03 -.363E+03 -.233E+03   0.295E+03 0.361E+03 0.225E+03   -.368E+02 0.169E+01 0.782E+01
   -.433E+03 0.658E+02 -.246E+03   0.449E+03 -.993E+02 0.238E+03   -.161E+02 0.335E+02 0.779E+01
   0.180E+03 -.392E+03 -.237E+03   -.159E+03 0.422E+03 0.229E+03   -.214E+02 -.299E+02 0.800E+01
   0.388E+03 0.355E+03 -.208E+03   -.426E+03 -.351E+03 0.201E+03   0.382E+02 -.383E+01 0.697E+01
   -.164E+03 -.406E+03 0.242E+03   0.143E+03 0.436E+03 -.234E+03   0.210E+02 -.297E+02 -.821E+01
   -.255E+03 0.334E+03 0.247E+03   0.293E+03 -.329E+03 -.240E+03   -.379E+02 -.502E+01 -.689E+01
   0.507E+03 0.166E+03 0.203E+03   -.523E+03 -.201E+03 -.196E+03   0.161E+02 0.350E+02 -.724E+01
   0.116E+03 0.499E+03 0.199E+03   -.932E+02 -.529E+03 -.192E+03   -.228E+02 0.307E+02 -.704E+01
   0.382E+03 -.342E+03 0.211E+03   -.419E+03 0.336E+03 -.204E+03   0.372E+02 0.579E+01 -.709E+01
   -.430E+03 -.465E+02 0.230E+03   0.447E+03 0.804E+02 -.222E+03   -.167E+02 -.340E+02 -.814E+01
   -.887E+02 -.534E+02 -.713E+00   0.999E+02 0.604E+02 0.678E+00   -.112E+02 -.697E+01 0.340E-01
   -.667E+02 -.410E+02 0.477E+01   0.764E+02 0.466E+02 -.498E+01   -.967E+01 -.560E+01 0.211E+00
   0.247E+02 -.704E+03 -.264E+02   -.494E+02 0.702E+03 0.470E+02   0.247E+02 0.240E+01 -.206E+02
   -.599E+03 -.364E+03 -.169E+02   0.583E+03 0.384E+03 0.327E+02   0.167E+02 -.202E+02 -.158E+02
   -.620E+03 0.331E+03 0.405E+02   0.622E+03 -.314E+03 -.666E+02   -.242E+01 -.163E+02 0.261E+02
 -----------------------------------------------------------------------------------------------
   0.937E+01 0.501E+02 0.793E+01   0.227E-12 0.341E-12 0.128E-12   -.941E+01 -.501E+02 -.788E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.13484      3.04830     12.99716         0.006181      0.005856      0.002237
      7.15595      6.43484     13.03653        -0.003313     -0.004424      0.004372
      5.72250      3.30975     13.03110        -0.001475      0.004081      0.006082
     12.81134      9.14655      4.33912        -0.008300     -0.007572      0.004771
     14.28420      6.57386      4.34122        -0.008052     -0.007905      0.003597
     16.35233      9.49984      4.35791         0.009544     -0.007531      0.002473
     11.17577      4.02367      9.73210         0.001311      0.000366      0.000154
      5.21644      7.72966      9.79357         0.001800      0.000577     -0.000562
      4.98025      0.62263      9.75439        -0.001393     -0.000893     -0.003313
     10.18282      8.39529      1.07696        -0.003746     -0.000735      0.000989
     16.22745      4.71465      1.09597        -0.002520     -0.000825     -0.002171
     16.49002     11.79956      1.06854         0.000179      0.005220      0.000262
     12.33013      4.67802      7.61165         0.001979      0.000001     -0.003107
     12.18063     11.72261      7.64455        -0.000336     -0.000765     -0.000478
     18.36804      8.42043      7.66834         0.000806      0.001553      0.000330
      9.02864      7.71976     16.33104        -0.002950     -0.002894     -0.001195
      9.32566      0.68488     16.31254         0.000409      0.002795      0.003294
      3.08353      4.01758     16.33776        -0.001003     -0.001113      0.001531
     10.15240      8.39350      7.57113        -0.002862      0.001530     -0.001821
     16.21239      4.69635      7.60920        -0.001922      0.000670      0.001974
     16.48547     11.81645      7.62900        -0.000133      0.002914     -0.001606
     11.15606      3.97858     16.35729        -0.000285     -0.001722     -0.000445
      5.20159      7.76468     16.22876        -0.000647     -0.002279      0.001596
      5.02272      0.62486     16.26948         0.001353     -0.002133      0.002236
      8.98860      7.73419      9.68353        -0.000505     -0.003092      0.000780
      9.28366      0.70165      9.74835        -0.000827      0.002044     -0.004403
      3.07271      3.99874      9.72460        -0.002483      0.000327     -0.001579
     12.30634      4.64965      1.10567        -0.000246     -0.001057      0.002691
     12.18732     11.72529      1.01595         0.001556      0.000051     -0.000460
     18.35188      8.45562      0.99250        -0.000182     -0.000369     -0.002219
      7.80333      8.80153     12.51242        -0.006029      0.004173      0.002529
     18.81925     10.00774      3.91666         0.007801      0.000923      0.004327
     11.05898      1.48111     13.60871        -0.024055     -0.013471      0.010906
     10.95893      4.97538      9.24819         0.000581     -0.001498     -0.005579
      4.49730      7.07420      9.30417         0.000092     -0.000529     -0.002282
      5.92106      0.33904      9.28369        -0.000231      0.001467     -0.005980
     10.37765      7.42730      0.61701        -0.001593     -0.002241     -0.002745
     16.94267      5.37111      0.60190        -0.003658      0.004735      0.001816
     15.55532     12.08119      0.58504         0.001273      0.002555     -0.004094
     11.59514      5.33662      8.07239         0.001712      0.000243     -0.004270
     13.11210     12.04326      8.10985        -0.000040     -0.004479     -0.001526
     18.15688      7.45528      8.12725        -0.000709      0.001520      0.000365
      9.74794      7.05700     16.81106        -0.000563     -0.002491     -0.002151
      8.38900      0.37121     16.77174         0.000861      0.005099      0.001061
      3.29125      4.98829     16.78653        -0.001066     -0.000734      0.005859
     10.36358      7.43833      8.05006        -0.004683     -0.000960      0.000930
     16.93726      5.35027      8.09272        -0.003733      0.003165     -0.002076
     15.54469     12.09561      8.10209        -0.000506      0.000137      0.002582
     10.95132      4.94022     16.82617         0.001483     -0.000214     -0.003493
      4.49130      7.10601     16.72745        -0.002529     -0.001901     -0.002075
      5.95881      0.33758     16.74718         0.004221     -0.000399      0.003204
      9.72518      7.07598      9.22415         0.001213     -0.005758      0.001753
      8.35339      0.38535      9.27762        -0.001844      0.004389     -0.001770
      3.28310      4.96564      9.26873        -0.000747      0.000831     -0.005388
     11.57997      5.30924      0.63283        -0.000104     -0.001807     -0.002896
     13.12453     12.04044      0.55830         0.003401     -0.002991      0.001203
     18.14614      7.48436      0.54420         0.000607     -0.002348     -0.000087
      9.35108      5.46007     11.08853         0.001519     -0.002559      0.004059
     10.02116      5.84417      9.84333         0.003289     -0.003388      0.006053
      4.91671      5.41992     11.11502         0.002240     -0.000895      0.003004
      4.21087      5.82450      9.88840        -0.000766      0.000456     -0.000145
      7.13446      1.56650     11.10294         0.001147      0.005867     -0.005219
      7.13094      0.74194      9.88201        -0.001052      0.001003     -0.000793
     12.03943      6.98231      2.41927        -0.000052      0.001809      0.001747
     11.31046      6.56099      1.22268        -0.002663     -0.002094     -0.000354
     16.55988      7.05083      2.42059         0.001092      0.006342     -0.000713
     17.23135      6.62249      1.18129        -0.002180      0.003761      0.002036
     14.35585     10.88305      2.41443         0.005101      0.001833     -0.000482
     14.33931     11.68573      1.17824         0.003016     -0.003887      0.000069
     12.03531      6.98900      6.26037        -0.002671      0.003089     -0.002436
     11.31071      6.57534      7.46055        -0.002864      0.002559      0.001109
     14.35959     10.88827      6.27020         0.005294     -0.000050     -0.001903
     14.33440     11.69375      7.50088         0.001116      0.001068     -0.004012
     16.54423      7.03385      6.27540        -0.001749      0.003001      0.000801
     17.22759      6.59770      7.50700         0.001153      0.003146     -0.003219
      9.35158      5.41870     14.96955         0.003446     -0.002222     -0.006122
     10.02676      5.81037     16.21617        -0.001986     -0.002221      0.000747
      7.18445      1.55478     14.93172         0.000229     -0.001505      0.001555
      7.17487      0.73347     16.15496        -0.000705      0.002444      0.001384
      4.91124      5.43185     14.93398        -0.001326     -0.002334      0.000151
      4.20955      5.84927     16.15381         0.000532     -0.003992      0.002815
      9.62770      4.31527     11.60428         0.001994     -0.001017      0.002167
      5.77650      6.22780     11.61101         0.004654     -0.001788     -0.002192
      6.00788      1.92145     11.62683         0.002661      0.001319     -0.003749
     11.81796      8.15149      2.91985        -0.001667      0.003388      0.001546
     15.65579      6.28174      2.92891        -0.004714      0.004899     -0.001341
     15.49379     10.59755      2.93381         0.002367      0.003016      0.004142
     12.93038      6.20491      5.75744        -0.003514      0.002682      0.000369
     13.24861     10.46897      5.76562         0.005644     -0.003575     -0.002912
     16.85521      8.17372      5.78316        -0.000633      0.002824     -0.001913
      8.50168      6.23276     14.46062         0.002250      0.002177      0.002748
      8.31109      1.90006     14.42669        -0.001273      0.001616      0.000114
      4.68666      4.25987     14.44098         0.000148     -0.004175     -0.001135
     11.81309      8.15728      5.75502        -0.002638      0.000742     -0.004659
     15.64271      6.26446      5.76275        -0.003806      0.008206     -0.004126
     15.50232     10.60118      5.75316         0.000578      0.000885     -0.004153
      9.64543      4.28451     14.44644         0.003596     -0.001501      0.000228
      5.76473      6.23912     14.41577         0.004599     -0.000481      0.002249
      6.05633      1.93082     14.42801         0.001659     -0.002472     -0.001704
      8.50995      6.27416     11.61871         0.001795      0.000754     -0.000080
      8.26231      1.93317     11.58361         0.002477      0.001833     -0.002780
      4.67503      4.25971     11.62880         0.000731     -0.001364      0.002177
     12.93550      6.19937      2.92181        -0.001921      0.001300      0.001617
     13.23666     10.47432      2.91279         0.008126     -0.001862     -0.000751
     16.88130      8.18373      2.92654         0.000409      0.000430      0.004238
      7.21930      4.17882     13.02488         0.003449      0.000562     -0.000945
     14.53114      8.41195      4.33226         0.005042      0.004526      0.000737
      7.18083      8.25976     13.02384         0.000268     -0.001459      0.000002
     17.98814     10.30535      4.31771         0.004652      0.005200     -0.000456
     10.70337      2.12528     12.97744        -0.001187     -0.007987      0.004292
 -----------------------------------------------------------------------------------
    total drift:                               -0.042201     -0.006574      0.043989


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -814.60013937 eV

  energy  without entropy=     -814.60013937  energy(sigma->0) =     -814.60013937
 


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


    POTLOK:  cpu time    0.9011: real time    0.9013


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


 stress matrix after NEB project (eV)
     -0.62978      0.38722      0.09465
      0.38722     -1.98754      0.14058
      0.09465      0.14058     -2.93281
  FORCES: max atom, RMS     0.029649    0.005845
  FORCE total and by dimension    0.061303    0.024055
  Stress total and by dimension    3.647690    2.932810
 writing wavefunctions
     LOOP+:  cpu time  145.0018: real time  145.1736
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.199   6.248   1.763  10.210
  2        2.200   6.248   1.771  10.220
  3        2.224   6.249   1.902  10.375
  4        2.188   6.212   1.864  10.264
  5        2.193   6.218   1.866  10.276
  6        2.195   6.247   1.764  10.206
  7        0.641   0.047   0.000   0.688
  8        0.642   0.047   0.000   0.689
  9        0.642   0.047   0.000   0.689
 10        0.643   0.047   0.000   0.690
 11        0.643   0.047   0.000   0.689
 12        0.642   0.047   0.000   0.689
 13        0.643   0.047   0.000   0.690
 14        0.643   0.047   0.000   0.689
 15        0.641   0.047   0.000   0.688
 16        0.641   0.047   0.000   0.688
 17        0.644   0.047   0.000   0.690
 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        0.642   0.047   0.000   0.689
 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        0.641   0.047   0.000   0.688
 27        0.642   0.047   0.000   0.689
 28        0.643   0.047   0.000   0.690
 29        0.643   0.047   0.000   0.689
 30        0.643   0.047   0.000   0.690
 31        0.614   0.122   0.000   0.736
 32        0.615   0.122   0.000   0.737
 33        0.614   0.123   0.000   0.737
 34        0.871   1.770   0.000   2.640
 35        0.871   1.770   0.000   2.641
 36        0.870   1.768   0.000   2.638
 37        0.870   1.770   0.000   2.640
 38        0.870   1.769   0.000   2.639
 39        0.871   1.769   0.000   2.640
 40        0.870   1.769   0.000   2.640
 41        0.869   1.768   0.000   2.637
 42        0.871   1.770   0.000   2.641
 43        0.871   1.770   0.000   2.640
 44        0.870   1.769   0.000   2.639
 45        0.870   1.769   0.000   2.639
 46        0.870   1.770   0.000   2.640
 47        0.870   1.768   0.000   2.638
 48        0.871   1.769   0.000   2.640
 49        0.871   1.770   0.000   2.641
 50        0.871   1.769   0.000   2.640
 51        0.870   1.767   0.000   2.637
 52        0.870   1.770   0.000   2.640
 53        0.871   1.769   0.000   2.639
 54        0.870   1.768   0.000   2.638
 55        0.870   1.770   0.000   2.640
 56        0.870   1.768   0.000   2.637
 57        0.871   1.770   0.000   2.641
 58        0.856   1.706   0.000   2.562
 59        0.865   1.780   0.000   2.645
 60        0.857   1.700   0.000   2.557
 61        0.865   1.778   0.000   2.643
 62        0.857   1.698   0.000   2.556
 63        0.864   1.777   0.000   2.641
 64        0.857   1.697   0.000   2.555
 65        0.865   1.782   0.000   2.647
 66        0.856   1.697   0.000   2.553
 67        0.865   1.777   0.000   2.642
 68        0.855   1.697   0.000   2.552
 69        0.864   1.775   0.000   2.639
 70        0.857   1.697   0.000   2.555
 71        0.864   1.782   0.000   2.646
 72        0.855   1.697   0.000   2.552
 73        0.864   1.776   0.000   2.640
 74        0.857   1.697   0.000   2.554
 75        0.865   1.777   0.000   2.642
 76        0.857   1.706   0.000   2.563
 77        0.866   1.778   0.000   2.644
 78        0.857   1.697   0.000   2.553
 79        0.864   1.776   0.000   2.640
 80        0.856   1.701   0.000   2.557
 81        0.865   1.779   0.000   2.644
 82        1.569   3.595   0.000   5.165
 83        1.569   3.595   0.000   5.164
 84        1.570   3.581   0.000   5.151
 85        1.569   3.583   0.000   5.152
 86        1.568   3.586   0.000   5.154
 87        1.569   3.590   0.000   5.159
 88        1.569   3.583   0.000   5.152
 89        1.568   3.585   0.000   5.153
 90        1.569   3.590   0.000   5.159
 91        1.569   3.596   0.000   5.165
 92        1.568   3.591   0.000   5.159
 93        1.570   3.582   0.000   5.152
 94        1.569   3.583   0.000   5.152
 95        1.569   3.586   0.000   5.154
 96        1.569   3.590   0.000   5.159
 97        1.569   3.594   0.000   5.163
 98        1.569   3.595   0.000   5.164
 99        1.570   3.583   0.000   5.153
100        1.568   3.595   0.000   5.163
101        1.569   3.594   0.000   5.163
102        1.570   3.582   0.000   5.152
103        1.569   3.583   0.000   5.152
104        1.568   3.584   0.000   5.152
105        1.568   3.589   0.000   5.157
106        1.580   3.457   0.000   5.037
107        1.576   3.492   0.000   5.069
108        1.568   3.547   0.000   5.115
109        1.566   3.552   0.000   5.118
110        1.566   3.551   0.000   5.118
------------------------------------------------
tot      117.507 226.816  10.930 355.253
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000  -0.040  -0.041
  2       -0.000  -0.000  -0.024  -0.025
  3        0.001   0.001   0.087   0.089
  4        0.003   0.006   0.487   0.496
  5        0.003   0.006   0.454   0.463
  6       -0.000   0.001  -0.115  -0.115
  7        0.000  -0.000   0.000   0.000
  8       -0.000   0.000   0.000  -0.000
  9       -0.000   0.000   0.000  -0.000
 10       -0.000   0.000   0.000  -0.000
 11        0.000  -0.000   0.000   0.000
 12        0.000  -0.000   0.000   0.000
 13       -0.000   0.000   0.000  -0.000
 14        0.000  -0.000   0.000   0.000
 15        0.000  -0.000   0.000   0.000
 16        0.000  -0.000   0.000   0.000
 17       -0.000   0.000   0.000  -0.000
 18       -0.000   0.000   0.000  -0.000
 19       -0.000   0.000   0.000  -0.000
 20        0.000  -0.000   0.000   0.000
 21        0.000  -0.000   0.000   0.000
 22        0.000  -0.000   0.000   0.000
 23       -0.000   0.000   0.000  -0.000
 24       -0.000   0.000   0.000  -0.000
 25        0.000  -0.000   0.000   0.000
 26       -0.000   0.000   0.000  -0.000
 27       -0.000   0.000   0.000  -0.000
 28       -0.000   0.000   0.000  -0.000
 29        0.000  -0.000   0.000   0.000
 30        0.000  -0.000   0.000   0.000
 31        0.000   0.000   0.000   0.000
 32        0.001   0.000   0.000   0.001
 33       -0.000   0.000   0.000   0.000
 34       -0.000  -0.005   0.000  -0.006
 35        0.000   0.002   0.000   0.002
 36        0.000   0.002   0.000   0.002
 37        0.000   0.006   0.000   0.007
 38       -0.000  -0.002   0.000  -0.003
 39       -0.000  -0.002   0.000  -0.003
 40        0.000   0.007   0.000   0.007
 41       -0.000  -0.003   0.000  -0.003
 42       -0.000  -0.002   0.000  -0.002
 43       -0.000  -0.004   0.000  -0.005
 44        0.000   0.002   0.000   0.002
 45        0.000   0.003   0.000   0.003
 46        0.000   0.007   0.000   0.007
 47       -0.000  -0.002   0.000  -0.002
 48       -0.000  -0.003   0.000  -0.003
 49       -0.000  -0.004   0.000  -0.005
 50        0.000   0.003   0.000   0.003
 51        0.000   0.002   0.000   0.002
 52       -0.000  -0.005   0.000  -0.006
 53        0.000   0.002   0.000   0.002
 54        0.000   0.002   0.000   0.002
 55        0.000   0.006   0.000   0.007
 56       -0.000  -0.003   0.000  -0.003
 57       -0.000  -0.002   0.000  -0.002
 58       -0.001  -0.013   0.000  -0.014
 59        0.001   0.008   0.000   0.008
 60        0.000   0.007   0.000   0.007
 61       -0.000  -0.003   0.000  -0.003
 62        0.000   0.004   0.000   0.004
 63       -0.000  -0.004   0.000  -0.004
 64        0.004   0.024   0.000   0.027
 65       -0.001  -0.007   0.000  -0.008
 66       -0.000  -0.005   0.000  -0.005
 67        0.000   0.003   0.000   0.003
 68       -0.000  -0.007   0.000  -0.007
 69        0.000   0.002   0.000   0.002
 70        0.004   0.024   0.000   0.028
 71       -0.001  -0.008   0.000  -0.009
 72       -0.000  -0.008   0.000  -0.008
 73        0.000   0.002   0.000   0.002
 74       -0.000  -0.004   0.000  -0.004
 75        0.000   0.002   0.000   0.003
 76       -0.001  -0.009   0.000  -0.010
 77        0.001   0.007   0.000   0.008
 78        0.000   0.005   0.000   0.005
 79       -0.000  -0.004   0.000  -0.004
 80        0.001   0.008   0.000   0.009
 81       -0.000  -0.003   0.000  -0.003
 82        0.000   0.002   0.000   0.003
 83       -0.000   0.000   0.000   0.000
 84       -0.000  -0.004   0.000  -0.004
 85       -0.000  -0.008   0.000  -0.008
 86        0.000  -0.006   0.000  -0.006
 87        0.000   0.005   0.000   0.006
 88       -0.000  -0.007   0.000  -0.007
 89        0.000  -0.009   0.000  -0.009
 90        0.000   0.004   0.000   0.004
 91        0.000   0.002   0.000   0.002
 92        0.000  -0.000   0.000   0.000
 93       -0.000  -0.004   0.000  -0.004
 94       -0.000  -0.008   0.000  -0.009
 95        0.000  -0.006   0.000  -0.006
 96        0.000   0.006   0.000   0.006
 97        0.000   0.002   0.000   0.002
 98       -0.000  -0.000   0.000  -0.000
 99       -0.000  -0.004   0.000  -0.004
100        0.000   0.002   0.000   0.002
101        0.000  -0.000   0.000  -0.000
102       -0.000  -0.004   0.000  -0.004
103       -0.000  -0.007   0.000  -0.007
104        0.000  -0.008   0.000  -0.008
105        0.000   0.005   0.000   0.005
106       -0.000  -0.004   0.000  -0.005
107       -0.001  -0.011   0.000  -0.011
108        0.000   0.001   0.000   0.001
109        0.001   0.006   0.000   0.006
110        0.000   0.001   0.000   0.001
------------------------------------------------
tot        0.014  -0.018   0.850   0.846
 

 total amount of memory used by VASP on root node   199462. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      33812. kBytes
   fftplans  :      10678. kBytes
   grid      :      30865. kBytes
   one-center:        342. kBytes
   wavefun   :      93765. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      229.491
                            User time (sec):      227.244
                          System time (sec):        2.247
                         Elapsed time (sec):      231.273
  
                   Maximum memory used (kb):      397920.
                   Average memory used (kb):           0.
  
                          Minor page faults:       100593
                          Major page faults:            8
                 Voluntary context switches:         7181
