 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.08.26  06:50:31
 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 Cr_pv 02Aug2007               
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Cr_pv 02Aug2007               
   VRHFIN =Cr : p6d5s1                                                          
   LEXCH  = PE                                                                  
   EATOM  =  1647.9177 eV,  121.1185 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cr_pv 02Aug2007                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.080    partial core radius                                     
   POMASS =   51.996; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.500; RWIGS  =    1.323    wigner-seitz radius (au A)           
   ENMAX  =  265.681; ENMIN  =  199.261 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  519.424                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.356    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.447    radius for radial grids                                 
   RDEPT  =    1.882    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -5880.4963   2.0000                                         
     2  0  0.50      -667.0865   2.0000                                         
     2  1  1.50      -560.6250   6.0000                                         
     3  0  0.50       -73.9860   2.0000                                         
     3  1  1.50       -45.4378   6.0000                                         
     3  2  2.50        -2.9137   5.0000                                         
     4  0  0.50        -4.0071   1.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -45.4377911     23  2.000                                             
     1      1.3605826     23  2.000                                             
     2     -2.9136672     23  2.300                                             
     2     -4.2742498     23  2.300                                             
     0     -4.0071320     23  2.300                                             
     0      9.4498803     23  2.300                                             
     3      2.7211652     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

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

  PAW_PBE Cr_pv 02Aug2007               :
 energy of atom  1       EATOM=-1647.9177
 kinetic energy error for atom=    0.0057 (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: Cr  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: Cr  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.479  0.262  0.750- 105 1.86  96 1.95  81 1.96  91 1.98 100 1.98   3 3.16
   2  0.250  0.500  0.751- 107 1.86  97 1.97  90 1.97 105 1.99  99 2.00  82 2.01
   3  0.259  0.262  0.750- 105 1.85  92 1.95 101 1.95  98 1.98  83 1.98   1 3.16
   4  0.521  0.738  0.250- 106 1.85  84 1.95  93 1.95 103 1.98  88 1.98   6 3.16
   5  0.750  0.499  0.248- 108 1.86 102 1.96  85 1.98 106 2.00  94 2.00  87 2.00
   6  0.742  0.737  0.250- 106 1.86 104 1.95  89 1.96  86 1.98  95 1.98   4 3.16
   7  0.623  0.322  0.561-  33 1.09
   8  0.052  0.622  0.561-  34 1.09
   9  0.323  0.054  0.561-  35 1.09
  10  0.376  0.679  0.059-  36 1.09
  11  0.946  0.378  0.062-  37 1.09
  12  0.678  0.945  0.061-  38 1.09
  13  0.677  0.377  0.438-  39 1.09
  14  0.378  0.945  0.438-  40 1.09
  15  0.944  0.676  0.438-  41 1.09
  16  0.323  0.621  0.937-  42 1.09
  17  0.623  0.055  0.939-  43 1.09
  18  0.056  0.321  0.940-  44 1.09
  19  0.377  0.678  0.438-  45 1.09
  20  0.948  0.373  0.438-  46 1.09
  21  0.677  0.945  0.439-  47 1.09
  22  0.624  0.320  0.941-  48 1.09
  23  0.054  0.623  0.937-  49 1.09
  24  0.323  0.054  0.939-  50 1.09
  25  0.323  0.623  0.561-  51 1.09
  26  0.622  0.054  0.561-  52 1.09
  27  0.057  0.319  0.561-  53 1.09
  28  0.676  0.378  0.063-  54 1.09
  29  0.378  0.945  0.061-  55 1.09
  30  0.944  0.680  0.059-  56 1.09
  31  0.191  0.678  0.703- 107 0.97
  32  0.875  0.319  0.289- 108 0.97
  33  0.570  0.400  0.534-   7 1.09  39 1.39  58 1.40
  34  0.029  0.568  0.533-   8 1.09  41 1.39  60 1.40
  35  0.400  0.030  0.534-   9 1.09  40 1.39  62 1.40
  36  0.429  0.600  0.033-  10 1.09  42 1.39  64 1.40
  37  0.970  0.431  0.034-  11 1.09  44 1.39  66 1.40
  38  0.600  0.969  0.034-  12 1.09  43 1.39  68 1.40
  39  0.600  0.430  0.466-  13 1.09  33 1.39  70 1.40
  40  0.430  0.970  0.466-  14 1.09  35 1.39  72 1.40
  41  0.970  0.598  0.465-  15 1.09  34 1.39  74 1.40
  42  0.400  0.569  0.966-  16 1.09  36 1.39  76 1.40
  43  0.570  0.030  0.966-  17 1.09  38 1.39  78 1.40
  44  0.031  0.400  0.966-  18 1.09  37 1.39  80 1.40
  45  0.430  0.600  0.466-  19 1.09  51 1.39  70 1.40
  46  0.972  0.427  0.465-  20 1.09  53 1.39  74 1.40
  47  0.600  0.970  0.466-  21 1.09  52 1.39  72 1.40
  48  0.570  0.398  0.967-  22 1.09  54 1.39  76 1.40
  49  0.030  0.571  0.965-  23 1.09  56 1.39  80 1.40
  50  0.401  0.030  0.966-  24 1.09  55 1.39  78 1.40
  51  0.401  0.570  0.534-  25 1.09  45 1.39  58 1.40
  52  0.570  0.030  0.534-  26 1.09  47 1.39  62 1.40
  53  0.032  0.397  0.534-  27 1.09  46 1.39  60 1.40
  54  0.599  0.430  0.035-  28 1.09  48 1.39  64 1.40
  55  0.431  0.969  0.034-  29 1.09  50 1.39  68 1.40
  56  0.969  0.602  0.033-  30 1.09  49 1.39  66 1.40
  57  0.437  0.438  0.641-  99 1.27  81 1.29  58 1.49
  58  0.470  0.470  0.568-  33 1.40  51 1.40  57 1.49
  59  0.127  0.436  0.640-  82 1.27 101 1.29  60 1.49
  60  0.061  0.468  0.568-  53 1.40  34 1.40  59 1.49
  61  0.436  0.127  0.640- 100 1.28  83 1.28  62 1.49
  62  0.470  0.060  0.568-  35 1.40  52 1.40  61 1.49
  63  0.563  0.564  0.139- 102 1.27  84 1.29  64 1.49
  64  0.529  0.531  0.068-  36 1.40  54 1.40  63 1.49
  65  0.872  0.565  0.139-  85 1.27 104 1.29  66 1.49
  66  0.939  0.532  0.067-  56 1.40  37 1.40  65 1.49
  67  0.565  0.871  0.140-  86 1.28 103 1.28  68 1.49
  68  0.531  0.939  0.069-  38 1.40  55 1.40  67 1.49
  69  0.564  0.563  0.359-  87 1.27  93 1.29  70 1.49
  70  0.530  0.530  0.431-  45 1.40  39 1.40  69 1.49
  71  0.564  0.871  0.360-  95 1.28  88 1.28  72 1.49
  72  0.530  0.939  0.431-  47 1.40  40 1.40  71 1.49
  73  0.875  0.559  0.359-  94 1.27  89 1.28  74 1.49
  74  0.941  0.527  0.431-  41 1.40  46 1.40  73 1.49
  75  0.436  0.435  0.861-  90 1.27  96 1.29  76 1.49
  76  0.470  0.468  0.932-  48 1.40  42 1.40  75 1.49
  77  0.436  0.128  0.860-  91 1.28  98 1.28  78 1.49
  78  0.470  0.061  0.932-  50 1.40  43 1.40  77 1.49
  79  0.128  0.437  0.860-  97 1.27  92 1.29  80 1.49
  80  0.061  0.470  0.932-  44 1.40  49 1.40  79 1.49
  81  0.502  0.344  0.669-  57 1.29   1 1.96
  82  0.155  0.502  0.665-  59 1.27   2 2.01
  83  0.343  0.156  0.668-  61 1.28   3 1.98
  84  0.498  0.658  0.168-  63 1.29   4 1.95
  85  0.844  0.499  0.164-  65 1.27   5 1.98
  86  0.658  0.842  0.168-  67 1.28   6 1.98
  87  0.656  0.496  0.333-  69 1.27   5 2.00
  88  0.499  0.844  0.332-  71 1.28   4 1.98
  89  0.846  0.653  0.331-  73 1.28   6 1.96
  90  0.343  0.500  0.836-  75 1.27   2 1.97
  91  0.501  0.157  0.832-  77 1.28   1 1.98
  92  0.156  0.343  0.832-  79 1.29   3 1.95
  93  0.497  0.655  0.330-  69 1.29   4 1.95
  94  0.851  0.491  0.331-  73 1.27   5 2.00
  95  0.657  0.843  0.332-  71 1.28   6 1.98
  96  0.503  0.343  0.831-  75 1.29   1 1.95
  97  0.153  0.503  0.833-  79 1.27   2 1.97
  98  0.343  0.156  0.832-  77 1.28   3 1.98
  99  0.345  0.505  0.668-  57 1.27   2 2.00
 100  0.501  0.155  0.669-  61 1.28   1 1.98
 101  0.152  0.344  0.670-  59 1.29   3 1.95
 102  0.656  0.498  0.166-  63 1.27   5 1.96
 103  0.500  0.843  0.168-  67 1.28   4 1.98
 104  0.846  0.657  0.169-  65 1.29   6 1.95
 105  0.330  0.339  0.742-   3 1.85   1 1.86   2 1.99
 106  0.670  0.659  0.258-   4 1.85   6 1.86   5 2.00
 107  0.175  0.650  0.750-  31 0.97   2 1.86
 108  0.823  0.348  0.247-  32 0.97   5 1.86
 

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
  0.034860 -0.020197  0.000008      1.000000
  0.000000  0.040449 -0.000009      1.000000
  0.034860  0.020251 -0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    300
   number of dos      NEDOS =    301   number of ions     NIONS =    108
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  17172
   dimension x,y,z NGX =   108 NGY =  108 NGZ =  128
   dimension x,y,z NGXF=   216 NGYF=  216 NGZF=  256
   support grid    NGXF=   216 NGYF=  216 NGZF=  256
   ions per type =               6  26  48  28
 NGX,Y,Z   is equivalent  to a cutoff of  12.52, 12.57, 12.33 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.04, 25.14, 24.66 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   107 NGY =  106 NGZ =  128
 SYSTEM =  unknown system                          
 POSCAR =  Cr  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.  26.67 26.56 32.09*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=  -0.470E-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 =  52.00  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  12.00  1.00  4.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     458.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.83E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      28.34       191.23
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.869161  1.642476 10.278396  0.755441
  Thomas-Fermi vector in A             =   1.987943
 
 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           71
 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 :     3060.48
      direct lattice vectors                 reciprocal lattice vectors
    14.343200000  0.000000000  0.000000000     0.069719449 -0.040394469  0.000016675
     7.162014606 12.361388048  0.000000000     0.000000000  0.080897064 -0.000017067
    -0.002018497  0.003641579 17.261399498     0.000000000  0.000000000  0.057932730

  length of vectors
    14.343200000 14.286300000 17.261400000     0.080576144  0.080897066  0.057932730


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     3060.48
      direct lattice vectors                 reciprocal lattice vectors
    14.343200000  0.000000000  0.000000000     0.069719449 -0.040394469  0.000016675
     7.162014606 12.361388048  0.000000000     0.000000000  0.080897064 -0.000017067
    -0.002018497  0.003641579 17.261399498     0.000000000  0.000000000  0.057932730

  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
   0.03485972 -0.02019723  0.00000834       0.250
   0.00000000  0.04044853 -0.00000853       0.250
   0.03485972  0.02025130 -0.00000020       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) 
   0.47942968  0.26170117  0.74974396
   0.25018051  0.50003897  0.75083252
   0.25887981  0.26180466  0.74993456
   0.52089992  0.73753448  0.24990500
   0.75021596  0.49862262  0.24776786
   0.74162914  0.73676752  0.25009733
   0.62336561  0.32231224  0.56109413
   0.05226436  0.62230601  0.56126504
   0.32262767  0.05436022  0.56079288
   0.37599560  0.67869590  0.05948301
   0.94602381  0.37814875  0.06221859
   0.67781509  0.94489695  0.06099447
   0.67658072  0.37702531  0.43766903
   0.37753919  0.94505598  0.43837002
   0.94408907  0.67577157  0.43809426
   0.32313695  0.62085238  0.93719342
   0.62286221  0.05450530  0.93883639
   0.05610458  0.32143298  0.93976795
   0.37664866  0.67799050  0.43837060
   0.94835523  0.37290426  0.43820839
   0.67721779  0.94509383  0.43893428
   0.62355606  0.32000487  0.94071109
   0.05403057  0.62332313  0.93666971
   0.32311754  0.05439197  0.93908492
   0.32317603  0.62319262  0.56134209
   0.62237533  0.05421928  0.56140176
   0.05691104  0.31937327  0.56102925
   0.67625964  0.37772054  0.06310323
   0.37807033  0.94477959  0.06121752
   0.94441615  0.67977105  0.05938916
   0.19080843  0.67773612  0.70322687
   0.87504098  0.31865415  0.28900843
   0.57018463  0.40001948  0.53383852
   0.02918986  0.56846587  0.53349035
   0.40014451  0.02979814  0.53374293
   0.42929932  0.60040099  0.03304773
   0.97046359  0.43072315  0.03406618
   0.60029573  0.96941673  0.03395321
   0.59964933  0.43007585  0.46561173
   0.43040201  0.96957187  0.46569457
   0.96950414  0.59786775  0.46537073
   0.40005314  0.56871801  0.96551905
   0.56996821  0.02989408  0.96597382
   0.03104753  0.39964450  0.96639731
   0.42995463  0.60040296  0.46572643
   0.97196648  0.42662158  0.46548311
   0.59974904  0.96952890  0.46600856
   0.57014897  0.39824152  0.96718114
   0.02985137  0.57061926  0.96492524
   0.40066592  0.02983499  0.96609780
   0.40051780  0.57026004  0.53392252
   0.56950877  0.02971229  0.53408010
   0.03173706  0.39714608  0.53360795
   0.59936385  0.42987271  0.03475964
   0.43098350  0.96937058  0.03407545
   0.96941262  0.60160403  0.03270534
   0.43681775  0.43766019  0.64054424
   0.47045774  0.47003783  0.56841857
   0.12737262  0.43626978  0.63982066
   0.06086484  0.46782223  0.56785430
   0.43584618  0.12749530  0.64012770
   0.46954673  0.06018903  0.56844927
   0.56312166  0.56425244  0.13911097
   0.52902808  0.53105468  0.06784734
   0.87203959  0.56461093  0.13872050
   0.93935713  0.53187672  0.06740937
   0.56488375  0.87090466  0.13994114
   0.53100616  0.93873038  0.06851009
   0.56380267  0.56253732  0.35915164
   0.52976586  0.53046708  0.43130049
   0.56435518  0.87129774  0.35986422
   0.53044352  0.93895273  0.43138101
   0.87484195  0.55903138  0.35867138
   0.94072091  0.52701533  0.43086020
   0.43643127  0.43450580  0.86094815
   0.47040659  0.46752715  0.93240933
   0.43602896  0.12832361  0.86008959
   0.46996371  0.06051325  0.93153513
   0.12762911  0.43652607  0.86003397
   0.06084772  0.46951585  0.93156062
   0.50227850  0.34374663  0.66852343
   0.15494632  0.50215707  0.66498837
   0.34273533  0.15565548  0.66790992
   0.49757282  0.65755140  0.16804779
   0.84389889  0.49913755  0.16395658
   0.65795960  0.84227179  0.16793887
   0.65642823  0.49638418  0.33297590
   0.49910114  0.84371123  0.33174019
   0.84642168  0.65301770  0.33083470
   0.34277864  0.49953183  0.83568890
   0.50054033  0.15702842  0.83226218
   0.15635695  0.34250283  0.83193544
   0.49678177  0.65526050  0.32972877
   0.85094096  0.49149870  0.33058270
   0.65727063  0.84338922  0.33189545
   0.50332905  0.34266018  0.83056186
   0.15278292  0.50323055  0.83256227
   0.34334752  0.15602546  0.83170429
   0.34534839  0.50502385  0.66845333
   0.50129126  0.15458341  0.66854023
   0.15229181  0.34425660  0.67018842
   0.65574347  0.49807975  0.16556479
   0.49983992  0.84313085  0.16815786
   0.84612812  0.65684815  0.16891388
   0.33017177  0.33922550  0.74197170
   0.66956543  0.65948753  0.25776531
   0.17498845  0.65024158  0.75007939
   0.82319754  0.34835744  0.24673376
 
 position of ions in cartesian coordinates  (Angst):
   8.74935000  3.23772000 12.94163000
   7.16816000  6.18391000 12.96042000
   5.58670000  3.23900000 12.94492000
  12.75310000  9.11786000  4.31371000
  14.33114000  6.16457000  4.27682000
  15.91357000  9.10838000  4.31703000
  11.24833000  3.98627000  9.68527000
   5.20547000  7.69461000  9.68822000
   5.01571000  0.67401000  9.68007000
  10.25369000  8.38984000  1.02676000
  16.27719000  4.67467000  1.07398000
  16.48928000 11.68046000  1.05285000
  12.40371000  4.66215000  7.55478000
  12.18274000 11.68380000  7.56688000
  18.38026000  8.35507000  7.56212000
   9.07948000  7.67801000 16.17727000
   9.32231000  0.67718000 16.20563000
   3.10493000  3.97678000 16.22171000
  10.25724000  8.38250000  7.56689000
  16.27231000  4.61121000  7.56409000
  16.48136000 11.68427000  7.57662000
  11.23377000  3.95913000 16.23799000
   5.23733000  7.70855000 16.16823000
   5.02220000  0.67578000 16.20992000
   9.09756000  7.70557000  9.68955000
   9.31404000  0.67227000  9.69058000
   3.10251000  3.94994000  9.68415000
  12.40484000  4.66938000  1.08925000
  12.18914000 11.67901000  1.05670000
  18.41436000  8.40313000  1.02514000
   7.58934000  8.38032000 12.13868000
  14.83251000  3.94006000  4.98869000
  11.04214000  4.94674000  9.21480000
   4.48896000  7.02897000  9.20879000
   5.95169000  0.37029000  9.21315000
  10.45754000  7.42191000  0.57045000
  17.00433000  5.32446000  0.58803000
  15.55307000 11.98346000  0.58608000
  11.68016000  5.31803000  8.03711000
  13.11649000 11.98695000  8.03854000
  18.18679000  7.39217000  8.03295000
   9.80926000  7.03366000 16.66621000
   8.38732000  0.37305000 16.67406000
   3.30563000  4.94368000 16.68137000
  10.46608000  7.42351000  8.03909000
  16.99564000  5.27533000  8.03489000
  15.54516000 11.98642000  8.04396000
  11.02802000  4.92634000 16.69490000
   4.51300000  7.05716000 16.65596000
   5.95856000  0.37232000 16.67620000
   9.82784000  7.05115000  9.21625000
   8.38030000  0.36923000  9.21897000
   3.29850000  4.91122000  9.21082000
  11.67548000  5.31395000  0.60000000
  13.12426000 11.98289000  0.58819000
  18.21311000  7.43678000  0.56454000
   9.39860000  5.41242000 11.05669000
  10.11314000  5.81239000  9.81170000
   4.95021000  5.39523000 11.04420000
   4.22240000  5.78500000  9.80196000
   7.16326000  1.57835000 11.04950000
   7.16473000  0.74609000  9.81223000
  12.11787000  6.97545000  2.40125000
  11.39124000  6.56482000  1.17114000
  16.55131000  6.97988000  2.39451000
  17.28256000  6.57498000  1.16358000
  14.33939000 10.76610000  2.41558000
  14.33939000 11.60426000  1.18258000
  12.11491000  6.95505000  6.19946000
  11.39688000  6.55888000  7.44485000
  14.33418000 10.77176000  6.21176000
  14.33218000 11.60833000  7.44624000
  16.55110000  6.91171000  6.19117000
  17.26657000  6.51621000  7.43725000
   9.37002000  5.37423000 14.86117000
  10.09369000  5.78268000 16.09469000
   7.17137000  1.58939000 14.84635000
   7.17230000  0.75142000 16.07960000
   4.95528000  5.39920000 14.84539000
   4.23355000  5.80726000 16.08004000
   9.66485000  4.25162000 11.53965000
   5.81754000  6.20978000 11.47863000
   6.02938000  1.92655000 11.52906000
  11.84584000  8.12886000  2.90074000
  15.67871000  6.17063000  2.83012000
  15.46927000 10.41226000  2.89886000
  12.96972000  6.13721000  5.74763000
  13.20071000 10.43065000  5.72630000
  16.81665000  8.07341000  5.71067000
   8.49251000  6.17795000 14.42516000
   8.30231000  1.94412000 14.36601000
   4.69399000  4.23684000 14.36037000
  11.81776000  8.10113000  5.69158000
  15.72467000  6.07681000  5.70632000
  15.46706000 10.42667000  5.72898000
   9.67181000  4.23878000 14.33666000
   5.79386000  6.22366000 14.37119000
   6.04048000  1.93172000 14.35638000
   8.56904000  6.24523000 11.53844000
   8.29590000  1.91330000 11.53994000
   4.64857000  4.25793000 11.56839000
  12.97238000  6.15756000  2.85788000
  13.20748000 10.42288000  2.90264000
  16.84020000  8.12017000  2.91569000
   7.16376000  4.19600000 12.80747000
  14.32645000  8.15312000  4.44939000
   7.16542000  8.04062000 12.94742000
  14.30173000  4.30708000  4.25897000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   82419
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   82400
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:   82368
 k-point  4 :   0.5000 0.5000-0.0000  plane waves:   82374

 maximum and minimum number of plane-waves per node :      8284     8203

 maximum number of plane-waves:     82419
 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
 WARNING: aliasing errors must be expected set NGZ to 130 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

 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   197817. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      33264. kBytes
   fftplans  :       9787. kBytes
   grid      :      28232. kBytes
   one-center:        342. kBytes
   wavefun   :      96192. kBytes
 
     INWAV:  cpu time   12.1350: real time   12.1592
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 53   NGY = 53   NGZ = 65
  (NGX  =216   NGY  =216   NGZ  =256)
  gives a total of 182585 points

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


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


 Maximum index for augmentation-charges          682 (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    0.0052: real time    0.0054


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


    POTLOK:  cpu time    0.4453: real time    0.4473
    SETDIJ:  cpu time    0.0234: real time    0.0234
    TRIAL :  cpu time   15.3422: real time   15.4062
    CORREC:  cpu time    4.8914: real time    4.9132
    CHARGE:  cpu time    1.0378: real time    1.0408
    --------------------------------------------
      LOOP:  cpu time   21.7755: real time   21.8665

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7903739E+03  (-0.4535730E-07)
 number of electron     457.9999924 magnetization      17.9999996
 augmentation part       58.8728263 magnetization      10.9669786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       332.25629734
  Ewald energy   TEWEN  =     22960.13457146
  -Hartree energ DENC   =    -48670.91664101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1854.98230145
  PAW double counting   =     44039.41211931   -44433.00395365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6254.54239890
  atomic energy  EATOM  =     29381.30384297
  ---------------------------------------------------
  free energy    TOTEN  =      -790.37386102 eV

  energy without entropy =     -790.37386102  energy(sigma->0) =     -790.37386102


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




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


    POTLOK:  cpu time    0.4497: real time    0.4500
    SETDIJ:  cpu time    0.0233: real time    0.0233
    TRIAL :  cpu time   15.2561: real time   15.3319
    CORREC:  cpu time    4.8393: real time    4.8468
    CHARGE:  cpu time    1.0488: real time    1.0513
    --------------------------------------------
      LOOP:  cpu time   21.6180: real time   21.7042

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4822505E-07  (-0.4672182E-07)
 number of electron     457.9999924 magnetization      17.9999996
 augmentation part       58.8728340 magnetization      10.9669915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       332.25629734
  Ewald energy   TEWEN  =     22960.13457146
  -Hartree energ DENC   =    -48670.92045663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1854.98234010
  PAW double counting   =     44039.47365019   -44433.06535694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6254.53874956
  atomic energy  EATOM  =     29381.30384297
  ---------------------------------------------------
  free energy    TOTEN  =      -790.37386107 eV

  energy without entropy =     -790.37386107  energy(sigma->0) =     -790.37386107


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


  average scaling for gradient   0.9776


 average (electrostatic) potential at core
  the test charge radii are     1.0025  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -79.2239       2 -78.9832       3 -79.2586       4 -79.2606       5 -78.9908
       6 -79.2225       7 -40.1845       8 -40.0962       9 -40.3442      10 -40.1482
      11 -39.9907      12 -40.3433      13 -40.0739      14 -40.3430      15 -40.1888
      16 -39.9872      17 -40.3416      18 -40.1455      19 -40.1994      20 -40.1992
      21 -40.3309      22 -40.1410      23 -39.9931      24 -40.3498      25 -40.1907
      26 -40.3276      27 -40.2056      28 -39.9790      29 -40.3484      30 -40.1459
      31 -41.1187      32 -41.1130      33 -57.0404      34 -57.0131      35 -57.2286
      36 -56.9943      37 -56.9456      38 -57.2450      39 -56.9999      40 -57.2281
      41 -57.0471      42 -56.9421      43 -57.2442      44 -56.9940      45 -57.0469
      46 -57.0583      47 -57.2228      48 -56.9901      49 -56.9512      50 -57.2474
      51 -57.0454      52 -57.2213      53 -57.0573      54 -56.9405      55 -57.2469
      56 -56.9967      57 -59.9337      58 -57.3514      59 -59.8710      60 -57.3412
      61 -60.1408      62 -57.5546      63 -59.9053      64 -57.2943      65 -59.8863
      66 -57.2981      67 -60.1916      68 -57.5902      69 -59.8606      70 -57.3288
      71 -60.1419      72 -57.5554      73 -59.9460      74 -57.3617      75 -59.8820
      76 -57.2924      77 -60.1911      78 -57.5903      79 -59.9017      80 -57.2996
      81 -78.8311      82 -78.5944      83 -78.9663      84 -78.8495      85 -78.6440
      86 -79.0259      87 -78.5807      88 -78.9688      89 -78.8383      90 -78.6449
      91 -79.0266      92 -78.8426      93 -78.7892      94 -78.7095      95 -78.9626
      96 -78.8298      97 -78.6704      98 -79.0277      99 -78.6953     100 -78.9616
     101 -78.7945     102 -78.6782     103 -79.0293     104 -78.8346     105 -78.3326
     106 -78.3313     107 -76.6184     108 -76.6124
 
 
 
 E-fermi :  -1.9572     XC(G=0):  -4.0941     alpha+bet : -2.9382


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -47.1215      1.00000
      2     -47.1198      1.00000
      3     -47.0740      1.00000
      4     -47.0736      1.00000
      5     -47.0665      1.00000
      6     -47.0650      1.00000
      7     -47.0526      1.00000
      8     -47.0520      1.00000
      9     -47.0103      1.00000
     10     -47.0089      1.00000
     11     -46.9894      1.00000
     12     -46.9892      1.00000
     13     -46.7335      1.00000
     14     -46.7247      1.00000
     15     -46.6623      1.00000
     16     -46.6557      1.00000
     17     -46.5091      1.00000
     18     -46.5010      1.00000
     19     -25.4920      1.00000
     20     -25.4893      1.00000
     21     -25.3544      1.00000
     22     -25.3514      1.00000
     23     -25.2393      1.00000
     24     -25.2335      1.00000
     25     -25.1875      1.00000
     26     -25.1800      1.00000
     27     -25.1204      1.00000
     28     -25.1164      1.00000
     29     -25.0783      1.00000
     30     -25.0728      1.00000
     31     -23.2192      1.00000
     32     -23.2177      1.00000
     33     -23.0986      1.00000
     34     -23.0973      1.00000
     35     -23.0391      1.00000
     36     -23.0329      1.00000
     37     -22.9336      1.00000
     38     -22.9240      1.00000
     39     -22.9000      1.00000
     40     -22.8973      1.00000
     41     -22.8724      1.00000
     42     -22.8688      1.00000
     43     -21.0911      1.00000
     44     -21.0877      1.00000
     45     -20.4731      1.00000
     46     -20.4646      1.00000
     47     -19.8020      1.00000
     48     -19.7804      1.00000
     49     -19.6063      1.00000
     50     -19.5955      1.00000
     51     -19.5493      1.00000
     52     -19.5475      1.00000
     53     -17.5179      1.00000
     54     -17.4725      1.00000
     55     -17.2855      1.00000
     56     -17.2687      1.00000
     57     -17.2366      1.00000
     58     -17.2332      1.00000
     59     -16.8782      1.00000
     60     -16.8628      1.00000
     61     -16.6967      1.00000
     62     -16.6871      1.00000
     63     -16.6317      1.00000
     64     -16.6295      1.00000
     65     -14.8667      1.00000
     66     -14.7390      1.00000
     67     -14.6110      1.00000
     68     -14.5481      1.00000
     69     -14.5056      1.00000
     70     -14.4951      1.00000
     71     -13.3745      1.00000
     72     -13.3477      1.00000
     73     -13.1836      1.00000
     74     -13.1667      1.00000
     75     -13.1181      1.00000
     76     -13.1101      1.00000
     77     -13.0014      1.00000
     78     -12.6632      1.00000
     79     -12.5737      1.00000
     80     -12.5158      1.00000
     81     -12.4272      1.00000
     82     -12.4175      1.00000
     83     -12.1073      1.00000
     84     -11.9818      1.00000
     85     -11.8536      1.00000
     86     -11.8103      1.00000
     87     -11.7461      1.00000
     88     -11.7406      1.00000
     89     -11.2698      1.00000
     90     -11.1182      1.00000
     91     -11.1012      1.00000
     92     -11.0886      1.00000
     93     -10.9916      1.00000
     94     -10.9618      1.00000
     95     -10.8421      1.00000
     96     -10.8192      1.00000
     97     -10.7658      1.00000
     98     -10.5989      1.00000
     99     -10.5543      1.00000
    100     -10.5402      1.00000
    101     -10.4973      1.00000
    102     -10.4039      1.00000
    103     -10.3893      1.00000
    104     -10.3221      1.00000
    105     -10.2295      1.00000
    106     -10.1999      1.00000
    107     -10.1591      1.00000
    108     -10.0910      1.00000
    109      -9.9515      1.00000
    110      -9.9321      1.00000
    111      -9.8838      1.00000
    112      -9.8406      1.00000
    113      -9.6665      1.00000
    114      -9.6324      1.00000
    115      -9.3891      1.00000
    116      -9.3405      1.00000
    117      -9.3264      1.00000
    118      -9.2837      1.00000
    119      -9.2244      1.00000
    120      -9.1666      1.00000
    121      -9.1571      1.00000
    122      -9.1357      1.00000
    123      -9.1342      1.00000
    124      -9.1144      1.00000
    125      -9.0574      1.00000
    126      -9.0098      1.00000
    127      -8.9897      1.00000
    128      -8.9639      1.00000
    129      -8.9368      1.00000
    130      -8.9326      1.00000
    131      -8.9222      1.00000
    132      -8.9177      1.00000
    133      -8.8447      1.00000
    134      -8.8322      1.00000
    135      -8.8209      1.00000
    136      -8.7986      1.00000
    137      -8.5768      1.00000
    138      -8.5664      1.00000
    139      -8.4328      1.00000
    140      -8.4157      1.00000
    141      -8.3943      1.00000
    142      -8.3425      1.00000
    143      -8.3214      1.00000
    144      -8.2925      1.00000
    145      -8.2229      1.00000
    146      -7.9916      1.00000
    147      -7.9643      1.00000
    148      -7.8485      1.00000
    149      -7.7977      1.00000
    150      -7.5909      1.00000
    151      -7.5268      1.00000
    152      -7.4893      1.00000
    153      -7.4363      1.00000
    154      -7.4271      1.00000
    155      -7.3756      1.00000
    156      -7.2306      1.00000
    157      -7.2208      1.00000
    158      -7.1964      1.00000
    159      -7.1443      1.00000
    160      -7.0441      1.00000
    161      -6.7297      1.00000
    162      -6.7015      1.00000
    163      -6.6331      1.00000
    164      -6.6139      1.00000
    165      -6.5922      1.00000
    166      -6.5616      1.00000
    167      -6.5429      1.00000
    168      -6.5320      1.00000
    169      -6.5027      1.00000
    170      -6.4796      1.00000
    171      -6.3782      1.00000
    172      -6.3562      1.00000
    173      -6.3176      1.00000
    174      -6.2923      1.00000
    175      -6.2852      1.00000
    176      -6.2130      1.00000
    177      -6.1575      1.00000
    178      -6.0721      1.00000
    179      -6.0292      1.00000
    180      -6.0239      1.00000
    181      -5.9078      1.00000
    182      -5.9010      1.00000
    183      -5.8798      1.00000
    184      -5.8423      1.00000
    185      -5.7860      1.00000
    186      -5.7461      1.00000
    187      -5.6684      1.00000
    188      -5.6460      1.00000
    189      -5.4386      1.00000
    190      -5.4305      1.00000
    191      -5.4254      1.00000
    192      -5.3710      1.00000
    193      -5.3642      1.00000
    194      -5.3420      1.00000
    195      -5.2732      1.00000
    196      -5.2498      1.00000
    197      -5.2378      1.00000
    198      -5.2019      1.00000
    199      -5.1637      1.00000
    200      -5.1521      1.00000
    201      -5.1506      1.00000
    202      -5.1116      1.00000
    203      -5.0668      1.00000
    204      -4.9678      1.00000
    205      -4.8965      1.00000
    206      -4.8273      1.00000
    207      -4.8223      1.00000
    208      -4.7935      1.00000
    209      -4.7529      1.00000
    210      -4.7365      1.00000
    211      -4.6068      1.00000
    212      -4.6034      1.00000
    213      -4.5916      1.00000
    214      -4.5777      1.00000
    215      -4.5742      1.00000
    216      -4.5423      1.00000
    217      -4.5367      1.00000
    218      -4.4832      1.00000
    219      -4.1678      1.00000
    220      -4.1117      1.00000
    221      -3.7351      1.00000
    222      -3.4948      1.00000
    223      -3.4738      1.00000
    224      -3.4061      1.00000
    225      -3.3963      1.00000
    226      -3.3798      1.00000
    227      -3.2985      1.00000
    228      -3.2897      1.00000
    229      -3.0005      1.00000
    230      -2.9330      1.00000
    231      -2.8318      1.00000
    232      -2.7848      1.00000
    233      -2.7822      1.00000
    234      -2.7477      1.00000
    235      -2.4309      1.00000
    236      -2.3842      1.00000
    237      -2.0672      1.00000
    238      -2.0385      1.00000
    239      -1.5440      0.00000
    240      -1.5217      0.00000
    241      -1.0999      0.00000
    242      -0.9863      0.00000
    243      -0.8616      0.00000
    244      -0.8443      0.00000
    245      -0.7759      0.00000
    246      -0.7516      0.00000
    247      -0.7223      0.00000
    248      -0.6612      0.00000
    249      -0.5963      0.00000
    250      -0.5398      0.00000
    251      -0.3679      0.00000
    252      -0.2537      0.00000
    253      -0.2417      0.00000
    254      -0.1875      0.00000
    255       0.3942      0.00000
    256       0.4102      0.00000
    257       0.5636      0.00000
    258       0.5936      0.00000
    259       0.6135      0.00000
    260       0.6325      0.00000
    261       0.6355      0.00000
    262       0.6996      0.00000
    263       0.7045      0.00000
    264       0.7538      0.00000
    265       1.0011      0.00000
    266       1.0648      0.00000
    267       1.0731      0.00000
    268       1.1014      0.00000
    269       1.2003      0.00000
    270       1.5048      0.00000
    271       1.7273      0.00000
    272       1.8566      0.00000
    273       1.9311      0.00000
    274       2.0201      0.00000
    275       2.1117      0.00000
    276       2.1576      0.00000
    277       2.2192      0.00000
    278       2.2304      0.00000
    279       2.3379      0.00000
    280       2.3474      0.00000
    281       2.4182      0.00000
    282       2.4706      0.00000
    283       2.5010      0.00000
    284       2.6188      0.00000
    285       2.6516      0.00000
    286       2.6727      0.00000
    287       2.6946      0.00000
    288       2.7112      0.00000
    289       2.7231      0.00000
    290       2.8466      0.00000
    291       2.8881      0.00000
    292       2.9068      0.00000
    293       2.9580      0.00000
    294       2.9978      0.00000
    295       3.0465      0.00000
    296       3.1547      0.00000
    297       3.2129      0.00000
    298       3.3467      0.00000
    299       3.3781      0.00000
    300       3.5654      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -47.1215      1.00000
      2     -47.1198      1.00000
      3     -47.0740      1.00000
      4     -47.0736      1.00000
      5     -47.0665      1.00000
      6     -47.0650      1.00000
      7     -47.0526      1.00000
      8     -47.0520      1.00000
      9     -47.0103      1.00000
     10     -47.0089      1.00000
     11     -46.9894      1.00000
     12     -46.9892      1.00000
     13     -46.7335      1.00000
     14     -46.7247      1.00000
     15     -46.6623      1.00000
     16     -46.6557      1.00000
     17     -46.5091      1.00000
     18     -46.5010      1.00000
     19     -25.4920      1.00000
     20     -25.4893      1.00000
     21     -25.3544      1.00000
     22     -25.3514      1.00000
     23     -25.2391      1.00000
     24     -25.2337      1.00000
     25     -25.1873      1.00000
     26     -25.1801      1.00000
     27     -25.1204      1.00000
     28     -25.1164      1.00000
     29     -25.0783      1.00000
     30     -25.0728      1.00000
     31     -23.2192      1.00000
     32     -23.2176      1.00000
     33     -23.0985      1.00000
     34     -23.0973      1.00000
     35     -23.0391      1.00000
     36     -23.0329      1.00000
     37     -22.9336      1.00000
     38     -22.9240      1.00000
     39     -22.9000      1.00000
     40     -22.8973      1.00000
     41     -22.8724      1.00000
     42     -22.8688      1.00000
     43     -21.0910      1.00000
     44     -21.0877      1.00000
     45     -20.4731      1.00000
     46     -20.4646      1.00000
     47     -19.8020      1.00000
     48     -19.7804      1.00000
     49     -19.6063      1.00000
     50     -19.5955      1.00000
     51     -19.5486      1.00000
     52     -19.5482      1.00000
     53     -17.5174      1.00000
     54     -17.4724      1.00000
     55     -17.2819      1.00000
     56     -17.2719      1.00000
     57     -17.2365      1.00000
     58     -17.2344      1.00000
     59     -16.8782      1.00000
     60     -16.8628      1.00000
     61     -16.6966      1.00000
     62     -16.6872      1.00000
     63     -16.6311      1.00000
     64     -16.6302      1.00000
     65     -14.8551      1.00000
     66     -14.7382      1.00000
     67     -14.5971      1.00000
     68     -14.5790      1.00000
     69     -14.5025      1.00000
     70     -14.4988      1.00000
     71     -13.3761      1.00000
     72     -13.3480      1.00000
     73     -13.1837      1.00000
     74     -13.1708      1.00000
     75     -13.1189      1.00000
     76     -13.1147      1.00000
     77     -12.9330      1.00000
     78     -12.6617      1.00000
     79     -12.6320      1.00000
     80     -12.5385      1.00000
     81     -12.4252      1.00000
     82     -12.4199      1.00000
     83     -12.0648      1.00000
     84     -11.9811      1.00000
     85     -11.8487      1.00000
     86     -11.8299      1.00000
     87     -11.7482      1.00000
     88     -11.7433      1.00000
     89     -11.2608      1.00000
     90     -11.2052      1.00000
     91     -11.1094      1.00000
     92     -11.0966      1.00000
     93     -10.8758      1.00000
     94     -10.8449      1.00000
     95     -10.8301      1.00000
     96     -10.8110      1.00000
     97     -10.7525      1.00000
     98     -10.7111      1.00000
     99     -10.6665      1.00000
    100     -10.5558      1.00000
    101     -10.5544      1.00000
    102     -10.4122      1.00000
    103     -10.2921      1.00000
    104     -10.2374      1.00000
    105     -10.2190      1.00000
    106     -10.1885      1.00000
    107     -10.1418      1.00000
    108     -10.1191      1.00000
    109      -9.9638      1.00000
    110      -9.9574      1.00000
    111      -9.8901      1.00000
    112      -9.8720      1.00000
    113      -9.6684      1.00000
    114      -9.6293      1.00000
    115      -9.3785      1.00000
    116      -9.3143      1.00000
    117      -9.3070      1.00000
    118      -9.2824      1.00000
    119      -9.2683      1.00000
    120      -9.1987      1.00000
    121      -9.1649      1.00000
    122      -9.1303      1.00000
    123      -9.1082      1.00000
    124      -9.1007      1.00000
    125      -9.0396      1.00000
    126      -9.0159      1.00000
    127      -8.9846      1.00000
    128      -8.9704      1.00000
    129      -8.9308      1.00000
    130      -8.9238      1.00000
    131      -8.9119      1.00000
    132      -8.9083      1.00000
    133      -8.8480      1.00000
    134      -8.8462      1.00000
    135      -8.8284      1.00000
    136      -8.8249      1.00000
    137      -8.5770      1.00000
    138      -8.5663      1.00000
    139      -8.4228      1.00000
    140      -8.4042      1.00000
    141      -8.3942      1.00000
    142      -8.3402      1.00000
    143      -8.3312      1.00000
    144      -8.3186      1.00000
    145      -8.1490      1.00000
    146      -8.1213      1.00000
    147      -7.9575      1.00000
    148      -7.8000      1.00000
    149      -7.6775      1.00000
    150      -7.6555      1.00000
    151      -7.5568      1.00000
    152      -7.5404      1.00000
    153      -7.4300      1.00000
    154      -7.3687      1.00000
    155      -7.3336      1.00000
    156      -7.2844      1.00000
    157      -7.2177      1.00000
    158      -7.2041      1.00000
    159      -7.1222      1.00000
    160      -7.0984      1.00000
    161      -6.6813      1.00000
    162      -6.6748      1.00000
    163      -6.6560      1.00000
    164      -6.6085      1.00000
    165      -6.5952      1.00000
    166      -6.5613      1.00000
    167      -6.5461      1.00000
    168      -6.5299      1.00000
    169      -6.5235      1.00000
    170      -6.4858      1.00000
    171      -6.3845      1.00000
    172      -6.3715      1.00000
    173      -6.3166      1.00000
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    177      -6.1084      1.00000
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    194      -5.3550      1.00000
    195      -5.2563      1.00000
    196      -5.2307      1.00000
    197      -5.2235      1.00000
    198      -5.2011      1.00000
    199      -5.1935      1.00000
    200      -5.1567      1.00000
    201      -5.1190      1.00000
    202      -5.1036      1.00000
    203      -5.0666      1.00000
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    205      -4.9225      1.00000
    206      -4.8398      1.00000
    207      -4.8206      1.00000
    208      -4.7982      1.00000
    209      -4.7668      1.00000
    210      -4.7443      1.00000
    211      -4.6044      1.00000
    212      -4.5972      1.00000
    213      -4.5909      1.00000
    214      -4.5841      1.00000
    215      -4.5718      1.00000
    216      -4.5617      1.00000
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    232      -2.7893      1.00000
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    288       2.8463      0.00000
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    290       2.8696      0.00000
    291       2.9341      0.00000
    292       3.0871      0.00000
    293       3.1208      0.00000
    294       3.1277      0.00000
    295       3.1771      0.00000
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    297       3.2458      0.00000
    298       3.3037      0.00000
    299       3.3572      0.00000
    300       3.4754      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
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      2     -47.1198      1.00000
      3     -47.0740      1.00000
      4     -47.0736      1.00000
      5     -47.0665      1.00000
      6     -47.0650      1.00000
      7     -47.0526      1.00000
      8     -47.0520      1.00000
      9     -47.0103      1.00000
     10     -47.0089      1.00000
     11     -46.9894      1.00000
     12     -46.9892      1.00000
     13     -46.7335      1.00000
     14     -46.7247      1.00000
     15     -46.6623      1.00000
     16     -46.6557      1.00000
     17     -46.5091      1.00000
     18     -46.5010      1.00000
     19     -25.4920      1.00000
     20     -25.4894      1.00000
     21     -25.3544      1.00000
     22     -25.3514      1.00000
     23     -25.2393      1.00000
     24     -25.2335      1.00000
     25     -25.1875      1.00000
     26     -25.1800      1.00000
     27     -25.1204      1.00000
     28     -25.1164      1.00000
     29     -25.0783      1.00000
     30     -25.0728      1.00000
     31     -23.2192      1.00000
     32     -23.2177      1.00000
     33     -23.0985      1.00000
     34     -23.0973      1.00000
     35     -23.0391      1.00000
     36     -23.0329      1.00000
     37     -22.9336      1.00000
     38     -22.9240      1.00000
     39     -22.9000      1.00000
     40     -22.8973      1.00000
     41     -22.8724      1.00000
     42     -22.8688      1.00000
     43     -21.0910      1.00000
     44     -21.0877      1.00000
     45     -20.4731      1.00000
     46     -20.4646      1.00000
     47     -19.8020      1.00000
     48     -19.7804      1.00000
     49     -19.6063      1.00000
     50     -19.5955      1.00000
     51     -19.5494      1.00000
     52     -19.5475      1.00000
     53     -17.5170      1.00000
     54     -17.4723      1.00000
     55     -17.2866      1.00000
     56     -17.2687      1.00000
     57     -17.2367      1.00000
     58     -17.2332      1.00000
     59     -16.8782      1.00000
     60     -16.8628      1.00000
     61     -16.6967      1.00000
     62     -16.6871      1.00000
     63     -16.6317      1.00000
     64     -16.6295      1.00000
     65     -14.8457      1.00000
     66     -14.7376      1.00000
     67     -14.6399      1.00000
     68     -14.5476      1.00000
     69     -14.5056      1.00000
     70     -14.4954      1.00000
     71     -13.3767      1.00000
     72     -13.3481      1.00000
     73     -13.1909      1.00000
     74     -13.1684      1.00000
     75     -13.1218      1.00000
     76     -13.1111      1.00000
     77     -12.8645      1.00000
     78     -12.7425      1.00000
     79     -12.6601      1.00000
     80     -12.5023      1.00000
     81     -12.4269      1.00000
     82     -12.4181      1.00000
     83     -12.0502      1.00000
     84     -11.9807      1.00000
     85     -11.8642      1.00000
     86     -11.8208      1.00000
     87     -11.7467      1.00000
     88     -11.7428      1.00000
     89     -11.2732      1.00000
     90     -11.2174      1.00000
     91     -11.0776      1.00000
     92     -11.0341      1.00000
     93     -10.9131      1.00000
     94     -10.8847      1.00000
     95     -10.8470      1.00000
     96     -10.8314      1.00000
     97     -10.7334      1.00000
     98     -10.6852      1.00000
     99     -10.6751      1.00000
    100     -10.5929      1.00000
    101     -10.4986      1.00000
    102     -10.4234      1.00000
    103     -10.2699      1.00000
    104     -10.2653      1.00000
    105     -10.2298      1.00000
    106     -10.2281      1.00000
    107     -10.1036      1.00000
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    110      -9.9323      1.00000
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    113      -9.6762      1.00000
    114      -9.6289      1.00000
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    120      -9.2427      1.00000
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    123      -9.0885      1.00000
    124      -9.0843      1.00000
    125      -9.0293      1.00000
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    127      -8.9911      1.00000
    128      -8.9737      1.00000
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    150      -7.6107      1.00000
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    254      -0.1926      0.00000
    255       0.4000      0.00000
    256       0.4194      0.00000
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    258       0.5962      0.00000
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    266       1.0075      0.00000
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    269       1.2898      0.00000
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    275       1.9437      0.00000
    276       2.0750      0.00000
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    278       2.2172      0.00000
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    280       2.3431      0.00000
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    292       3.0465      0.00000
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    296       3.2021      0.00000
    297       3.2830      0.00000
    298       3.3262      0.00000
    299       3.3333      0.00000
    300       3.3909      0.00000

 k-point     4 :       0.5000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -47.1215      1.00000
      2     -47.1198      1.00000
      3     -47.0740      1.00000
      4     -47.0736      1.00000
      5     -47.0665      1.00000
      6     -47.0650      1.00000
      7     -47.0526      1.00000
      8     -47.0520      1.00000
      9     -47.0103      1.00000
     10     -47.0089      1.00000
     11     -46.9894      1.00000
     12     -46.9892      1.00000
     13     -46.7335      1.00000
     14     -46.7247      1.00000
     15     -46.6623      1.00000
     16     -46.6557      1.00000
     17     -46.5091      1.00000
     18     -46.5010      1.00000
     19     -25.4920      1.00000
     20     -25.4893      1.00000
     21     -25.3544      1.00000
     22     -25.3514      1.00000
     23     -25.2391      1.00000
     24     -25.2337      1.00000
     25     -25.1873      1.00000
     26     -25.1801      1.00000
     27     -25.1204      1.00000
     28     -25.1164      1.00000
     29     -25.0783      1.00000
     30     -25.0728      1.00000
     31     -23.2192      1.00000
     32     -23.2176      1.00000
     33     -23.0985      1.00000
     34     -23.0973      1.00000
     35     -23.0391      1.00000
     36     -23.0329      1.00000
     37     -22.9336      1.00000
     38     -22.9240      1.00000
     39     -22.9000      1.00000
     40     -22.8973      1.00000
     41     -22.8724      1.00000
     42     -22.8688      1.00000
     43     -21.0910      1.00000
     44     -21.0877      1.00000
     45     -20.4731      1.00000
     46     -20.4646      1.00000
     47     -19.8020      1.00000
     48     -19.7804      1.00000
     49     -19.6063      1.00000
     50     -19.5955      1.00000
     51     -19.5486      1.00000
     52     -19.5482      1.00000
     53     -17.5174      1.00000
     54     -17.4724      1.00000
     55     -17.2814      1.00000
     56     -17.2725      1.00000
     57     -17.2364      1.00000
     58     -17.2345      1.00000
     59     -16.8782      1.00000
     60     -16.8628      1.00000
     61     -16.6966      1.00000
     62     -16.6872      1.00000
     63     -16.6311      1.00000
     64     -16.6302      1.00000
     65     -14.8553      1.00000
     66     -14.7382      1.00000
     67     -14.5926      1.00000
     68     -14.5836      1.00000
     69     -14.5023      1.00000
     70     -14.4989      1.00000
     71     -13.3760      1.00000
     72     -13.3480      1.00000
     73     -13.1802      1.00000
     74     -13.1746      1.00000
     75     -13.1171      1.00000
     76     -13.1164      1.00000
     77     -12.9337      1.00000
     78     -12.6617      1.00000
     79     -12.6270      1.00000
     80     -12.5429      1.00000
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     84     -11.9811      1.00000
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     86     -11.8385      1.00000
     87     -11.7473      1.00000
     88     -11.7440      1.00000
     89     -11.2616      1.00000
     90     -11.2028      1.00000
     91     -11.1115      1.00000
     92     -11.0967      1.00000
     93     -10.8720      1.00000
     94     -10.8439      1.00000
     95     -10.8339      1.00000
     96     -10.8127      1.00000
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    158      -7.2097      1.00000
    159      -7.1191      1.00000
    160      -7.1020      1.00000
    161      -6.6798      1.00000
    162      -6.6763      1.00000
    163      -6.6556      1.00000
    164      -6.6076      1.00000
    165      -6.5948      1.00000
    166      -6.5617      1.00000
    167      -6.5468      1.00000
    168      -6.5301      1.00000
    169      -6.5244      1.00000
    170      -6.4856      1.00000
    171      -6.3790      1.00000
    172      -6.3770      1.00000
    173      -6.3138      1.00000
    174      -6.3115      1.00000
    175      -6.2402      1.00000
    176      -6.2372      1.00000
    177      -6.1102      1.00000
    178      -6.1024      1.00000
    179      -6.0284      1.00000
    180      -6.0249      1.00000
    181      -5.9055      1.00000
    182      -5.9022      1.00000
    183      -5.8690      1.00000
    184      -5.8564      1.00000
    185      -5.7751      1.00000
    186      -5.7588      1.00000
    187      -5.6623      1.00000
    188      -5.6542      1.00000
    189      -5.4398      1.00000
    190      -5.4205      1.00000
    191      -5.4178      1.00000
    192      -5.3844      1.00000
    193      -5.3709      1.00000
    194      -5.3565      1.00000
    195      -5.2534      1.00000
    196      -5.2305      1.00000
    197      -5.2248      1.00000
    198      -5.1988      1.00000
    199      -5.1968      1.00000
    200      -5.1568      1.00000
    201      -5.1167      1.00000
    202      -5.1053      1.00000
    203      -5.0665      1.00000
    204      -4.9336      1.00000
    205      -4.9230      1.00000
    206      -4.8312      1.00000
    207      -4.8208      1.00000
    208      -4.8053      1.00000
    209      -4.7699      1.00000
    210      -4.7446      1.00000
    211      -4.6002      1.00000
    212      -4.5972      1.00000
    213      -4.5904      1.00000
    214      -4.5866      1.00000
    215      -4.5718      1.00000
    216      -4.5622      1.00000
    217      -4.5146      1.00000
    218      -4.5110      1.00000
    219      -4.1609      1.00000
    220      -4.1345      1.00000
    221      -3.6229      1.00000
    222      -3.4914      1.00000
    223      -3.4823      1.00000
    224      -3.4683      1.00000
    225      -3.4023      1.00000
    226      -3.3995      1.00000
    227      -3.2949      1.00000
    228      -3.2906      1.00000
    229      -2.9683      1.00000
    230      -2.9628      1.00000
    231      -2.7999      1.00000
    232      -2.7918      1.00000
    233      -2.7820      1.00000
    234      -2.7657      1.00000
    235      -2.4306      1.00000
    236      -2.3840      1.00000
    237      -2.0669      1.00000
    238      -2.0385      1.00000
    239      -1.5410      0.00000
    240      -1.5257      0.00000
    241      -1.0849      0.00000
    242      -0.9829      0.00000
    243      -0.8393      0.00000
    244      -0.8383      0.00000
    245      -0.7971      0.00000
    246      -0.7902      0.00000
    247      -0.6881      0.00000
    248      -0.6825      0.00000
    249      -0.5787      0.00000
    250      -0.5656      0.00000
    251      -0.3477      0.00000
    252      -0.2762      0.00000
    253      -0.2237      0.00000
    254      -0.2129      0.00000
    255       0.3963      0.00000
    256       0.4134      0.00000
    257       0.5935      0.00000
    258       0.5949      0.00000
    259       0.6007      0.00000
    260       0.6097      0.00000
    261       0.6616      0.00000
    262       0.6637      0.00000
    263       0.7436      0.00000
    264       0.7963      0.00000
    265       1.0293      0.00000
    266       1.0369      0.00000
    267       1.0960      0.00000
    268       1.1405      0.00000
    269       1.3111      0.00000
    270       1.3595      0.00000
    271       1.7364      0.00000
    272       1.7536      0.00000
    273       1.7916      0.00000
    274       1.8851      0.00000
    275       1.9384      0.00000
    276       2.0142      0.00000
    277       2.2311      0.00000
    278       2.2569      0.00000
    279       2.2679      0.00000
    280       2.3564      0.00000
    281       2.5187      0.00000
    282       2.5861      0.00000
    283       2.6409      0.00000
    284       2.6660      0.00000
    285       2.6899      0.00000
    286       2.7554      0.00000
    287       2.8140      0.00000
    288       2.8453      0.00000
    289       2.8615      0.00000
    290       2.8757      0.00000
    291       2.9316      0.00000
    292       3.0905      0.00000
    293       3.1161      0.00000
    294       3.1297      0.00000
    295       3.1758      0.00000
    296       3.2315      0.00000
    297       3.2498      0.00000
    298       3.3112      0.00000
    299       3.3734      0.00000
    300       3.4483      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -44.1840      1.00000
      2     -44.1833      1.00000
      3     -44.1481      1.00000
      4     -44.1474      1.00000
      5     -44.0828      1.00000
      6     -44.0787      1.00000
      7     -44.0539      1.00000
      8     -44.0508      1.00000
      9     -44.0389      1.00000
     10     -44.0388      1.00000
     11     -43.9802      1.00000
     12     -43.9766      1.00000
     13     -43.9690      1.00000
     14     -43.9677      1.00000
     15     -43.9556      1.00000
     16     -43.9509      1.00000
     17     -43.7850      1.00000
     18     -43.7784      1.00000
     19     -25.4750      1.00000
     20     -25.4722      1.00000
     21     -25.3381      1.00000
     22     -25.3351      1.00000
     23     -25.2199      1.00000
     24     -25.2141      1.00000
     25     -25.1675      1.00000
     26     -25.1603      1.00000
     27     -25.1041      1.00000
     28     -25.0999      1.00000
     29     -25.0619      1.00000
     30     -25.0560      1.00000
     31     -23.2154      1.00000
     32     -23.2139      1.00000
     33     -23.0958      1.00000
     34     -23.0945      1.00000
     35     -23.0302      1.00000
     36     -23.0240      1.00000
     37     -22.9265      1.00000
     38     -22.9173      1.00000
     39     -22.8958      1.00000
     40     -22.8925      1.00000
     41     -22.8666      1.00000
     42     -22.8626      1.00000
     43     -21.0378      1.00000
     44     -21.0354      1.00000
     45     -20.3896      1.00000
     46     -20.3850      1.00000
     47     -19.7985      1.00000
     48     -19.7769      1.00000
     49     -19.6033      1.00000
     50     -19.5924      1.00000
     51     -19.5455      1.00000
     52     -19.5437      1.00000
     53     -17.5135      1.00000
     54     -17.4688      1.00000
     55     -17.2816      1.00000
     56     -17.2655      1.00000
     57     -17.2332      1.00000
     58     -17.2296      1.00000
     59     -16.8725      1.00000
     60     -16.8574      1.00000
     61     -16.6917      1.00000
     62     -16.6821      1.00000
     63     -16.6260      1.00000
     64     -16.6238      1.00000
     65     -14.8405      1.00000
     66     -14.7219      1.00000
     67     -14.5917      1.00000
     68     -14.5323      1.00000
     69     -14.4892      1.00000
     70     -14.4818      1.00000
     71     -13.3688      1.00000
     72     -13.3430      1.00000
     73     -13.1782      1.00000
     74     -13.1623      1.00000
     75     -13.1129      1.00000
     76     -13.1050      1.00000
     77     -12.9218      1.00000
     78     -12.6058      1.00000
     79     -12.5199      1.00000
     80     -12.4575      1.00000
     81     -12.3692      1.00000
     82     -12.3641      1.00000
     83     -12.0685      1.00000
     84     -11.9592      1.00000
     85     -11.8290      1.00000
     86     -11.7856      1.00000
     87     -11.7249      1.00000
     88     -11.7146      1.00000
     89     -11.2163      1.00000
     90     -11.0518      1.00000
     91     -11.0201      1.00000
     92     -11.0081      1.00000
     93     -10.9264      1.00000
     94     -10.8726      1.00000
     95     -10.7826      1.00000
     96     -10.7535      1.00000
     97     -10.6748      1.00000
     98     -10.5024      1.00000
     99     -10.4674      1.00000
    100     -10.4463      1.00000
    101     -10.4213      1.00000
    102     -10.3423      1.00000
    103     -10.2842      1.00000
    104     -10.2604      1.00000
    105     -10.1474      1.00000
    106     -10.1042      1.00000
    107     -10.0732      1.00000
    108     -10.0139      1.00000
    109      -9.8990      1.00000
    110      -9.8768      1.00000
    111      -9.8386      1.00000
    112      -9.7959      1.00000
    113      -9.5701      1.00000
    114      -9.5130      1.00000
    115      -9.3077      1.00000
    116      -9.2618      1.00000
    117      -9.2581      1.00000
    118      -9.1870      1.00000
    119      -9.1394      1.00000
    120      -9.1337      1.00000
    121      -9.1262      1.00000
    122      -9.0912      1.00000
    123      -9.0884      1.00000
    124      -9.0638      1.00000
    125      -9.0111      1.00000
    126      -8.9723      1.00000
    127      -8.9588      1.00000
    128      -8.9384      1.00000
    129      -8.9143      1.00000
    130      -8.9045      1.00000
    131      -8.8908      1.00000
    132      -8.8501      1.00000
    133      -8.8222      1.00000
    134      -8.8160      1.00000
    135      -8.7991      1.00000
    136      -8.7254      1.00000
    137      -8.5748      1.00000
    138      -8.5645      1.00000
    139      -8.4124      1.00000
    140      -8.3928      1.00000
    141      -8.3375      1.00000
    142      -8.3184      1.00000
    143      -8.1794      1.00000
    144      -8.0344      1.00000
    145      -7.9698      1.00000
    146      -7.8819      1.00000
    147      -7.7667      1.00000
    148      -7.7356      1.00000
    149      -7.6455      1.00000
    150      -7.5307      1.00000
    151      -7.4710      1.00000
    152      -7.3920      1.00000
    153      -7.3321      1.00000
    154      -7.3101      1.00000
    155      -7.2572      1.00000
    156      -7.1524      1.00000
    157      -7.1433      1.00000
    158      -7.0946      1.00000
    159      -7.0893      1.00000
    160      -7.0147      1.00000
    161      -6.5515      1.00000
    162      -6.5327      1.00000
    163      -6.4971      1.00000
    164      -6.4509      1.00000
    165      -6.3969      1.00000
    166      -6.3847      1.00000
    167      -6.3468      1.00000
    168      -6.3360      1.00000
    169      -6.2927      1.00000
    170      -6.2793      1.00000
    171      -6.2334      1.00000
    172      -6.2015      1.00000
    173      -6.1916      1.00000
    174      -6.1728      1.00000
    175      -6.0417      1.00000
    176      -6.0166      1.00000
    177      -5.9322      1.00000
    178      -5.9085      1.00000
    179      -5.8193      1.00000
    180      -5.8130      1.00000
    181      -5.8090      1.00000
    182      -5.7675      1.00000
    183      -5.7504      1.00000
    184      -5.7430      1.00000
    185      -5.6545      1.00000
    186      -5.6189      1.00000
    187      -5.5734      1.00000
    188      -5.5518      1.00000
    189      -5.4095      1.00000
    190      -5.3798      1.00000
    191      -5.3495      1.00000
    192      -5.3339      1.00000
    193      -5.2856      1.00000
    194      -5.2829      1.00000
    195      -5.2047      1.00000
    196      -5.1484      1.00000
    197      -5.1410      1.00000
    198      -5.1119      1.00000
    199      -5.0597      1.00000
    200      -5.0488      1.00000
    201      -4.9975      1.00000
    202      -4.9353      1.00000
    203      -4.9233      1.00000
    204      -4.8476      1.00000
    205      -4.8382      1.00000
    206      -4.8058      1.00000
    207      -4.7628      1.00000
    208      -4.7498      1.00000
    209      -4.7337      1.00000
    210      -4.6731      1.00000
    211      -4.5893      1.00000
    212      -4.5839      1.00000
    213      -4.5674      1.00000
    214      -4.5430      1.00000
    215      -4.5184      1.00000
    216      -4.4669      1.00000
    217      -4.3934      1.00000
    218      -4.3873      1.00000
    219      -3.6552      1.00000
    220      -3.6345      1.00000
    221      -1.8603      0.00000
    222      -1.2489      0.00000
    223      -1.1046      0.00000
    224      -1.0545      0.00000
    225      -1.0310      0.00000
    226      -0.8254      0.00000
    227      -0.7590      0.00000
    228      -0.7162      0.00000
    229      -0.6506      0.00000
    230      -0.5996      0.00000
    231      -0.5448      0.00000
    232      -0.4042      0.00000
    233      -0.3790      0.00000
    234      -0.2529      0.00000
    235      -0.1878      0.00000
    236      -0.1088      0.00000
    237      -0.0757      0.00000
    238       0.0935      0.00000
    239       0.1063      0.00000
    240       0.1736      0.00000
    241       0.1803      0.00000
    242       0.2028      0.00000
    243       0.2114      0.00000
    244       0.2973      0.00000
    245       0.4187      0.00000
    246       0.4517      0.00000
    247       0.4647      0.00000
    248       0.5227      0.00000
    249       0.5935      0.00000
    250       0.6526      0.00000
    251       0.6669      0.00000
    252       0.7178      0.00000
    253       0.7846      0.00000
    254       0.9363      0.00000
    255       0.9491      0.00000
    256       0.9607      0.00000
    257       0.9937      0.00000
    258       1.0190      0.00000
    259       1.1099      0.00000
    260       1.1309      0.00000
    261       1.1578      0.00000
    262       1.2468      0.00000
    263       1.2633      0.00000
    264       1.3669      0.00000
    265       1.3862      0.00000
    266       1.3984      0.00000
    267       1.5098      0.00000
    268       1.5182      0.00000
    269       1.8174      0.00000
    270       1.8900      0.00000
    271       1.9389      0.00000
    272       2.0050      0.00000
    273       2.0409      0.00000
    274       2.1221      0.00000
    275       2.1902      0.00000
    276       2.2301      0.00000
    277       2.2374      0.00000
    278       2.2772      0.00000
    279       2.3492      0.00000
    280       2.3719      0.00000
    281       2.4420      0.00000
    282       2.5590      0.00000
    283       2.5795      0.00000
    284       2.6637      0.00000
    285       2.7046      0.00000
    286       2.7382      0.00000
    287       2.7629      0.00000
    288       2.7818      0.00000
    289       2.7832      0.00000
    290       2.9387      0.00000
    291       3.0019      0.00000
    292       3.0208      0.00000
    293       3.0404      0.00000
    294       3.0764      0.00000
    295       3.1360      0.00000
    296       3.2106      0.00000
    297       3.2348      0.00000
    298       3.3591      0.00000
    299       3.3878      0.00000
    300       3.5963      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -44.1840      1.00000
      2     -44.1833      1.00000
      3     -44.1481      1.00000
      4     -44.1474      1.00000
      5     -44.0828      1.00000
      6     -44.0787      1.00000
      7     -44.0539      1.00000
      8     -44.0508      1.00000
      9     -44.0389      1.00000
     10     -44.0388      1.00000
     11     -43.9802      1.00000
     12     -43.9766      1.00000
     13     -43.9690      1.00000
     14     -43.9677      1.00000
     15     -43.9556      1.00000
     16     -43.9509      1.00000
     17     -43.7850      1.00000
     18     -43.7784      1.00000
     19     -25.4749      1.00000
     20     -25.4722      1.00000
     21     -25.3381      1.00000
     22     -25.3351      1.00000
     23     -25.2197      1.00000
     24     -25.2144      1.00000
     25     -25.1673      1.00000
     26     -25.1605      1.00000
     27     -25.1041      1.00000
     28     -25.0999      1.00000
     29     -25.0619      1.00000
     30     -25.0560      1.00000
     31     -23.2154      1.00000
     32     -23.2139      1.00000
     33     -23.0958      1.00000
     34     -23.0945      1.00000
     35     -23.0302      1.00000
     36     -23.0241      1.00000
     37     -22.9265      1.00000
     38     -22.9172      1.00000
     39     -22.8958      1.00000
     40     -22.8925      1.00000
     41     -22.8666      1.00000
     42     -22.8626      1.00000
     43     -21.0377      1.00000
     44     -21.0355      1.00000
     45     -20.3896      1.00000
     46     -20.3850      1.00000
     47     -19.7985      1.00000
     48     -19.7769      1.00000
     49     -19.6032      1.00000
     50     -19.5924      1.00000
     51     -19.5449      1.00000
     52     -19.5444      1.00000
     53     -17.5131      1.00000
     54     -17.4687      1.00000
     55     -17.2785      1.00000
     56     -17.2683      1.00000
     57     -17.2330      1.00000
     58     -17.2308      1.00000
     59     -16.8725      1.00000
     60     -16.8574      1.00000
     61     -16.6917      1.00000
     62     -16.6822      1.00000
     63     -16.6254      1.00000
     64     -16.6244      1.00000
     65     -14.8310      1.00000
     66     -14.7213      1.00000
     67     -14.5769      1.00000
     68     -14.5609      1.00000
     69     -14.4877      1.00000
     70     -14.4840      1.00000
     71     -13.3699      1.00000
     72     -13.3432      1.00000
     73     -13.1776      1.00000
     74     -13.1657      1.00000
     75     -13.1128      1.00000
     76     -13.1092      1.00000
     77     -12.8609      1.00000
     78     -12.6040      1.00000
     79     -12.5689      1.00000
     80     -12.4845      1.00000
     81     -12.3703      1.00000
     82     -12.3644      1.00000
     83     -12.0340      1.00000
     84     -11.9584      1.00000
     85     -11.8186      1.00000
     86     -11.8029      1.00000
     87     -11.7241      1.00000
     88     -11.7195      1.00000
     89     -11.2010      1.00000
     90     -11.1302      1.00000
     91     -11.0351      1.00000
     92     -11.0287      1.00000
     93     -10.8107      1.00000
     94     -10.7716      1.00000
     95     -10.7576      1.00000
     96     -10.7428      1.00000
     97     -10.6630      1.00000
     98     -10.6167      1.00000
     99     -10.5893      1.00000
    100     -10.4723      1.00000
    101     -10.4657      1.00000
    102     -10.3003      1.00000
    103     -10.2227      1.00000
    104     -10.1560      1.00000
    105     -10.1510      1.00000
    106     -10.0969      1.00000
    107     -10.0705      1.00000
    108     -10.0454      1.00000
    109      -9.9049      1.00000
    110      -9.8966      1.00000
    111      -9.8401      1.00000
    112      -9.8253      1.00000
    113      -9.5676      1.00000
    114      -9.5171      1.00000
    115      -9.2965      1.00000
    116      -9.2356      1.00000
    117      -9.2220      1.00000
    118      -9.2086      1.00000
    119      -9.1908      1.00000
    120      -9.1315      1.00000
    121      -9.1202      1.00000
    122      -9.1090      1.00000
    123      -9.0812      1.00000
    124      -9.0537      1.00000
    125      -8.9867      1.00000
    126      -8.9642      1.00000
    127      -8.9487      1.00000
    128      -8.9391      1.00000
    129      -8.9093      1.00000
    130      -8.9061      1.00000
    131      -8.8828      1.00000
    132      -8.8802      1.00000
    133      -8.8257      1.00000
    134      -8.8238      1.00000
    135      -8.7662      1.00000
    136      -8.7629      1.00000
    137      -8.5751      1.00000
    138      -8.5645      1.00000
    139      -8.4077      1.00000
    140      -8.3991      1.00000
    141      -8.3290      1.00000
    142      -8.3278      1.00000
    143      -8.1641      1.00000
    144      -8.0533      1.00000
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    149      -7.5142      1.00000
    150      -7.5022      1.00000
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    152      -7.4498      1.00000
    153      -7.3816      1.00000
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    196      -5.1366      1.00000
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    200      -5.0743      1.00000
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    286       2.8060      0.00000
    287       2.8948      0.00000
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    295       3.2525      0.00000
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    297       3.3191      0.00000
    298       3.3863      0.00000
    299       3.4609      0.00000
    300       3.4907      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -44.1840      1.00000
      2     -44.1833      1.00000
      3     -44.1481      1.00000
      4     -44.1474      1.00000
      5     -44.0828      1.00000
      6     -44.0787      1.00000
      7     -44.0539      1.00000
      8     -44.0508      1.00000
      9     -44.0389      1.00000
     10     -44.0388      1.00000
     11     -43.9802      1.00000
     12     -43.9766      1.00000
     13     -43.9690      1.00000
     14     -43.9677      1.00000
     15     -43.9556      1.00000
     16     -43.9509      1.00000
     17     -43.7850      1.00000
     18     -43.7784      1.00000
     19     -25.4749      1.00000
     20     -25.4723      1.00000
     21     -25.3381      1.00000
     22     -25.3351      1.00000
     23     -25.2198      1.00000
     24     -25.2142      1.00000
     25     -25.1675      1.00000
     26     -25.1603      1.00000
     27     -25.1041      1.00000
     28     -25.0999      1.00000
     29     -25.0619      1.00000
     30     -25.0560      1.00000
     31     -23.2154      1.00000
     32     -23.2139      1.00000
     33     -23.0958      1.00000
     34     -23.0945      1.00000
     35     -23.0302      1.00000
     36     -23.0240      1.00000
     37     -22.9265      1.00000
     38     -22.9173      1.00000
     39     -22.8958      1.00000
     40     -22.8925      1.00000
     41     -22.8666      1.00000
     42     -22.8626      1.00000
     43     -21.0377      1.00000
     44     -21.0355      1.00000
     45     -20.3895      1.00000
     46     -20.3850      1.00000
     47     -19.7985      1.00000
     48     -19.7769      1.00000
     49     -19.6033      1.00000
     50     -19.5924      1.00000
     51     -19.5455      1.00000
     52     -19.5437      1.00000
     53     -17.5127      1.00000
     54     -17.4686      1.00000
     55     -17.2825      1.00000
     56     -17.2656      1.00000
     57     -17.2334      1.00000
     58     -17.2296      1.00000
     59     -16.8725      1.00000
     60     -16.8574      1.00000
     61     -16.6917      1.00000
     62     -16.6821      1.00000
     63     -16.6260      1.00000
     64     -16.6238      1.00000
     65     -14.8231      1.00000
     66     -14.7207      1.00000
     67     -14.6156      1.00000
     68     -14.5319      1.00000
     69     -14.4892      1.00000
     70     -14.4820      1.00000
     71     -13.3704      1.00000
     72     -13.3433      1.00000
     73     -13.1829      1.00000
     74     -13.1636      1.00000
     75     -13.1156      1.00000
     76     -13.1058      1.00000
     77     -12.8021      1.00000
     78     -12.6718      1.00000
     79     -12.6023      1.00000
     80     -12.4468      1.00000
     81     -12.3703      1.00000
     82     -12.3643      1.00000
     83     -12.0217      1.00000
     84     -11.9579      1.00000
     85     -11.8352      1.00000
     86     -11.7924      1.00000
     87     -11.7244      1.00000
     88     -11.7171      1.00000
     89     -11.2078      1.00000
     90     -11.1400      1.00000
     91     -11.0120      1.00000
     92     -10.9792      1.00000
     93     -10.8476      1.00000
     94     -10.7986      1.00000
     95     -10.7748      1.00000
     96     -10.7517      1.00000
     97     -10.6454      1.00000
     98     -10.6098      1.00000
     99     -10.5868      1.00000
    100     -10.4920      1.00000
    101     -10.4332      1.00000
    102     -10.3137      1.00000
    103     -10.2073      1.00000
    104     -10.1879      1.00000
    105     -10.1595      1.00000
    106     -10.1069      1.00000
    107     -10.0329      1.00000
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    110      -9.8865      1.00000
    111      -9.8735      1.00000
    112      -9.7815      1.00000
    113      -9.5683      1.00000
    114      -9.5221      1.00000
    115      -9.2852      1.00000
    116      -9.2422      1.00000
    117      -9.2224      1.00000
    118      -9.1865      1.00000
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    120      -9.1660      1.00000
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    122      -9.1114      1.00000
    123      -9.0732      1.00000
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    128      -8.9333      1.00000
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    232      -0.4256      0.00000
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    236      -0.1032      0.00000
    237      -0.0840      0.00000
    238       0.1199      0.00000
    239       0.1365      0.00000
    240       0.1743      0.00000
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    242       0.2117      0.00000
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    256       0.9649      0.00000
    257       0.9823      0.00000
    258       1.0221      0.00000
    259       1.1107      0.00000
    260       1.1941      0.00000
    261       1.2535      0.00000
    262       1.2946      0.00000
    263       1.3104      0.00000
    264       1.3354      0.00000
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    266       1.3935      0.00000
    267       1.4473      0.00000
    268       1.4893      0.00000
    269       1.7060      0.00000
    270       1.8077      0.00000
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    272       1.9142      0.00000
    273       1.9427      0.00000
    274       2.0415      0.00000
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    276       2.1409      0.00000
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    278       2.3204      0.00000
    279       2.3596      0.00000
    280       2.4064      0.00000
    281       2.6651      0.00000
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    288       2.8941      0.00000
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    290       2.9715      0.00000
    291       3.0711      0.00000
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    295       3.2368      0.00000
    296       3.2399      0.00000
    297       3.3231      0.00000
    298       3.3645      0.00000
    299       3.4178      0.00000
    300       3.4765      0.00000

 k-point     4 :       0.5000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -44.1840      1.00000
      2     -44.1833      1.00000
      3     -44.1481      1.00000
      4     -44.1474      1.00000
      5     -44.0828      1.00000
      6     -44.0787      1.00000
      7     -44.0539      1.00000
      8     -44.0508      1.00000
      9     -44.0389      1.00000
     10     -44.0388      1.00000
     11     -43.9802      1.00000
     12     -43.9766      1.00000
     13     -43.9690      1.00000
     14     -43.9677      1.00000
     15     -43.9556      1.00000
     16     -43.9509      1.00000
     17     -43.7850      1.00000
     18     -43.7784      1.00000
     19     -25.4749      1.00000
     20     -25.4722      1.00000
     21     -25.3381      1.00000
     22     -25.3351      1.00000
     23     -25.2197      1.00000
     24     -25.2144      1.00000
     25     -25.1673      1.00000
     26     -25.1605      1.00000
     27     -25.1041      1.00000
     28     -25.0999      1.00000
     29     -25.0619      1.00000
     30     -25.0560      1.00000
     31     -23.2154      1.00000
     32     -23.2139      1.00000
     33     -23.0958      1.00000
     34     -23.0945      1.00000
     35     -23.0302      1.00000
     36     -23.0241      1.00000
     37     -22.9265      1.00000
     38     -22.9172      1.00000
     39     -22.8958      1.00000
     40     -22.8925      1.00000
     41     -22.8666      1.00000
     42     -22.8626      1.00000
     43     -21.0377      1.00000
     44     -21.0355      1.00000
     45     -20.3896      1.00000
     46     -20.3850      1.00000
     47     -19.7985      1.00000
     48     -19.7769      1.00000
     49     -19.6032      1.00000
     50     -19.5924      1.00000
     51     -19.5449      1.00000
     52     -19.5444      1.00000
     53     -17.5131      1.00000
     54     -17.4687      1.00000
     55     -17.2780      1.00000
     56     -17.2688      1.00000
     57     -17.2328      1.00000
     58     -17.2309      1.00000
     59     -16.8725      1.00000
     60     -16.8574      1.00000
     61     -16.6916      1.00000
     62     -16.6822      1.00000
     63     -16.6254      1.00000
     64     -16.6245      1.00000
     65     -14.8311      1.00000
     66     -14.7213      1.00000
     67     -14.5720      1.00000
     68     -14.5658      1.00000
     69     -14.4875      1.00000
     70     -14.4841      1.00000
     71     -13.3699      1.00000
     72     -13.3432      1.00000
     73     -13.1752      1.00000
     74     -13.1684      1.00000
     75     -13.1110      1.00000
     76     -13.1109      1.00000
     77     -12.8616      1.00000
     78     -12.6041      1.00000
     79     -12.5634      1.00000
     80     -12.4895      1.00000
     81     -12.3693      1.00000
     82     -12.3651      1.00000
     83     -12.0342      1.00000
     84     -11.9584      1.00000
     85     -11.8121      1.00000
     86     -11.8092      1.00000
     87     -11.7234      1.00000
     88     -11.7200      1.00000
     89     -11.2017      1.00000
     90     -11.1281      1.00000
     91     -11.0370      1.00000
     92     -11.0288      1.00000
     93     -10.8065      1.00000
     94     -10.7731      1.00000
     95     -10.7614      1.00000
     96     -10.7420      1.00000
     97     -10.6627      1.00000
     98     -10.6192      1.00000
     99     -10.5851      1.00000
    100     -10.4746      1.00000
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    106     -10.0940      1.00000
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    128      -8.9411      1.00000
    129      -8.9112      1.00000
    130      -8.9091      1.00000
    131      -8.8865      1.00000
    132      -8.8727      1.00000
    133      -8.8275      1.00000
    134      -8.8224      1.00000
    135      -8.7682      1.00000
    136      -8.7615      1.00000
    137      -8.5751      1.00000
    138      -8.5645      1.00000
    139      -8.4068      1.00000
    140      -8.4000      1.00000
    141      -8.3287      1.00000
    142      -8.3281      1.00000
    143      -8.1660      1.00000
    144      -8.0469      1.00000
    145      -7.9399      1.00000
    146      -7.8909      1.00000
    147      -7.8315      1.00000
    148      -7.7617      1.00000
    149      -7.5087      1.00000
    150      -7.5079      1.00000
    151      -7.4605      1.00000
    152      -7.4531      1.00000
    153      -7.3814      1.00000
    154      -7.2960      1.00000
    155      -7.2110      1.00000
    156      -7.1718      1.00000
    157      -7.1471      1.00000
    158      -7.1146      1.00000
    159      -7.0640      1.00000
    160      -7.0568      1.00000
    161      -6.5508      1.00000
    162      -6.5331      1.00000
    163      -6.4592      1.00000
    164      -6.4266      1.00000
    165      -6.4216      1.00000
    166      -6.3877      1.00000
    167      -6.3525      1.00000
    168      -6.3519      1.00000
    169      -6.2901      1.00000
    170      -6.2884      1.00000
    171      -6.2277      1.00000
    172      -6.2071      1.00000
    173      -6.1815      1.00000
    174      -6.1775      1.00000
    175      -6.0306      1.00000
    176      -6.0272      1.00000
    177      -5.9270      1.00000
    178      -5.9096      1.00000
    179      -5.8203      1.00000
    180      -5.8132      1.00000
    181      -5.7946      1.00000
    182      -5.7834      1.00000
    183      -5.7507      1.00000
    184      -5.7438      1.00000
    185      -5.6446      1.00000
    186      -5.6298      1.00000
    187      -5.5674      1.00000
    188      -5.5594      1.00000
    189      -5.4060      1.00000
    190      -5.3603      1.00000
    191      -5.3518      1.00000
    192      -5.3367      1.00000
    193      -5.3114      1.00000
    194      -5.2941      1.00000
    195      -5.1956      1.00000
    196      -5.1369      1.00000
    197      -5.1132      1.00000
    198      -5.1016      1.00000
    199      -5.0850      1.00000
    200      -5.0747      1.00000
    201      -4.9736      1.00000
    202      -4.9192      1.00000
    203      -4.9094      1.00000
    204      -4.8579      1.00000
    205      -4.8541      1.00000
    206      -4.8022      1.00000
    207      -4.7605      1.00000
    208      -4.7296      1.00000
    209      -4.7238      1.00000
    210      -4.7125      1.00000
    211      -4.5800      1.00000
    212      -4.5793      1.00000
    213      -4.5681      1.00000
    214      -4.5606      1.00000
    215      -4.4970      1.00000
    216      -4.4931      1.00000
    217      -4.3918      1.00000
    218      -4.3894      1.00000
    219      -3.6482      1.00000
    220      -3.6429      1.00000
    221      -1.7572      0.00000
    222      -1.4606      0.00000
    223      -1.2068      0.00000
    224      -1.0369      0.00000
    225      -0.8036      0.00000
    226      -0.7930      0.00000
    227      -0.7838      0.00000
    228      -0.6843      0.00000
    229      -0.6601      0.00000
    230      -0.5814      0.00000
    231      -0.5100      0.00000
    232      -0.3981      0.00000
    233      -0.3959      0.00000
    234      -0.3661      0.00000
    235      -0.2216      0.00000
    236      -0.0924      0.00000
    237      -0.0857      0.00000
    238       0.0958      0.00000
    239       0.1573      0.00000
    240       0.1599      0.00000
    241       0.1918      0.00000
    242       0.1972      0.00000
    243       0.2490      0.00000
    244       0.2664      0.00000
    245       0.4206      0.00000
    246       0.4438      0.00000
    247       0.4928      0.00000
    248       0.5020      0.00000
    249       0.6138      0.00000
    250       0.6157      0.00000
    251       0.6793      0.00000
    252       0.6858      0.00000
    253       0.8028      0.00000
    254       0.9361      0.00000
    255       0.9411      0.00000
    256       0.9628      0.00000
    257       0.9734      0.00000
    258       1.0708      0.00000
    259       1.0855      0.00000
    260       1.1717      0.00000
    261       1.2455      0.00000
    262       1.2684      0.00000
    263       1.3366      0.00000
    264       1.3698      0.00000
    265       1.3917      0.00000
    266       1.4116      0.00000
    267       1.4440      0.00000
    268       1.4504      0.00000
    269       1.7519      0.00000
    270       1.7706      0.00000
    271       1.8233      0.00000
    272       1.9432      0.00000
    273       1.9729      0.00000
    274       2.0415      0.00000
    275       2.0470      0.00000
    276       2.1259      0.00000
    277       2.2613      0.00000
    278       2.2715      0.00000
    279       2.3210      0.00000
    280       2.4452      0.00000
    281       2.5969      0.00000
    282       2.6349      0.00000
    283       2.7150      0.00000
    284       2.7555      0.00000
    285       2.7620      0.00000
    286       2.8065      0.00000
    287       2.9062      0.00000
    288       2.9154      0.00000
    289       2.9196      0.00000
    290       2.9514      0.00000
    291       3.0139      0.00000
    292       3.1100      0.00000
    293       3.2003      0.00000
    294       3.2048      0.00000
    295       3.2533      0.00000
    296       3.2885      0.00000
    297       3.3165      0.00000
    298       3.4106      0.00000
    299       3.4533      0.00000
    300       3.4864      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
-42.367   0.006  -0.013  11.816  -0.003   0.007  -0.002  -0.002
  0.006 -42.328   0.008  -0.003  11.799  -0.003  -0.001   0.008
 -0.013   0.008 -42.360   0.007  -0.003  11.812  -0.004  -0.001
 11.816  -0.003   0.007   3.737   0.001  -0.005  -0.005   0.001
 -0.003  11.799  -0.003   0.001   3.742   0.001   0.001   0.001
  0.007  -0.003  11.812  -0.005   0.001   3.742   0.007   0.001
 -0.002  -0.001  -0.004  -0.005   0.001   0.007  -8.139   0.008
 -0.002   0.008  -0.001   0.001   0.001   0.001   0.008  -8.044
 -0.001  -0.004  -0.005  -0.002   0.001   0.005   0.093   0.003
 -0.001  -0.011  -0.001   0.001  -0.001  -0.000   0.000   0.105
 -0.014   0.001  -0.001   0.002  -0.000  -0.005  -0.073  -0.005
 -0.002  -0.001  -0.004  -0.005   0.001   0.007  -8.593   0.008
 -0.002   0.009  -0.001   0.001   0.000   0.001   0.008  -8.498
 -0.001  -0.004  -0.005  -0.002   0.001   0.005   0.092   0.003
 -0.001  -0.012  -0.001   0.001  -0.001  -0.000   0.000   0.105
 -0.014   0.001  -0.001   0.002  -0.000  -0.004  -0.073  -0.005
 -0.004   0.001   0.004  -0.006   0.000   0.008   0.003  -0.002
 -0.007   0.002   0.008  -0.013   0.000   0.019   0.007  -0.003
 pseudopotential strength for first ion, spin component:           2
-40.633   0.014  -0.061  10.876  -0.007   0.032  -0.000  -0.004
  0.014 -40.601   0.008  -0.007  10.863  -0.003   0.000   0.007
 -0.061   0.008 -40.589   0.032  -0.003  10.853   0.006   0.000
 10.876  -0.007   0.032   4.108   0.002  -0.012  -0.004   0.002
 -0.007  10.863  -0.003   0.002   4.113   0.001  -0.000   0.001
  0.032  -0.003  10.853  -0.012   0.001   4.118  -0.001  -0.000
 -0.000   0.000   0.006  -0.004  -0.000  -0.001  -6.565  -0.003
 -0.004   0.007   0.000   0.002   0.001  -0.000  -0.003  -6.687
 -0.004  -0.003  -0.006   0.000   0.001   0.004  -0.130   0.002
  0.000  -0.005  -0.005  -0.000  -0.004   0.002   0.013  -0.228
 -0.008  -0.000   0.005  -0.002   0.000  -0.007   0.131  -0.006
 -0.000   0.000   0.006  -0.004  -0.000  -0.001  -7.021  -0.003
 -0.004   0.007   0.000   0.002   0.001  -0.000  -0.003  -7.142
 -0.004  -0.003  -0.006   0.000   0.001   0.004  -0.130   0.002
  0.000  -0.005  -0.005  -0.000  -0.004   0.002   0.013  -0.228
 -0.008  -0.000   0.005  -0.002   0.000  -0.006   0.131  -0.006
 -0.005   0.002   0.002  -0.005  -0.000   0.008   0.016  -0.004
 -0.010   0.003   0.005  -0.012  -0.000   0.019   0.034  -0.008
 total augmentation occupancy for first ion, spin component:           1
  1.989   0.000  -0.001  -0.047   0.000  -0.004  -0.003   0.001   0.001  -0.001  -0.009   0.008  -0.000   0.003   0.001   0.007
  0.000   1.988  -0.000   0.000  -0.049  -0.000  -0.002   0.003  -0.001  -0.013   0.001   0.001  -0.005   0.001   0.013  -0.001
 -0.001  -0.000   1.990  -0.004  -0.000  -0.042  -0.007  -0.001  -0.004   0.002  -0.002  -0.002   0.001  -0.001  -0.001   0.006
 -0.047   0.000  -0.004   0.159  -0.002   0.028   0.152   0.018   0.141  -0.037  -0.210  -0.192  -0.018  -0.161   0.039   0.225
  0.000  -0.049  -0.000  -0.002   0.175   0.004  -0.029   0.036  -0.028  -0.119   0.012   0.031  -0.021   0.030   0.117  -0.012
 -0.004  -0.000  -0.042   0.028   0.004   0.130  -0.419  -0.039  -0.250   0.051   0.111   0.483   0.040   0.293  -0.051  -0.162
 -0.003  -0.002  -0.007   0.152  -0.029  -0.419   5.390   0.155   0.083  -0.206   0.171  -4.873  -0.204  -0.964   0.260   0.580
  0.001   0.003  -0.001   0.018   0.036  -0.039   0.155   5.641   0.016  -0.310  -0.161  -0.205  -5.903  -0.027  -1.029   0.145
  0.001  -0.001  -0.004   0.141  -0.028  -0.250   0.083   0.016   5.435  -0.062   0.038  -0.953  -0.026  -4.201   0.107   0.463
 -0.001  -0.013   0.002  -0.037  -0.119   0.051  -0.206  -0.310  -0.062   6.151   0.329   0.259  -1.034   0.106  -4.970  -0.309
 -0.009   0.001  -0.002  -0.210   0.012   0.111   0.171  -0.161   0.038   0.329   4.937   0.582   0.146   0.471  -0.309  -3.667
  0.008   0.001  -0.002  -0.192   0.031   0.483  -4.873  -0.205  -0.953   0.259   0.582   5.207   0.243   1.621  -0.304  -1.147
 -0.000  -0.005   0.001  -0.018  -0.021   0.040  -0.204  -5.903  -0.026  -1.034   0.146   0.243   6.793   0.036   2.024  -0.137
  0.003   0.001  -0.001  -0.161   0.030   0.293  -0.964  -0.027  -4.201   0.106   0.471   1.621   0.036   3.977  -0.141  -0.847
  0.001   0.013  -0.001   0.039   0.117  -0.051   0.260  -1.029   0.107  -4.970  -0.309  -0.304   2.024  -0.141   4.798   0.299
  0.007  -0.001   0.006   0.225  -0.012  -0.162   0.580   0.145   0.463  -0.309  -3.667  -1.147  -0.137  -0.847   0.299   3.403
  0.057  -0.007  -0.067   0.080  -0.001  -0.106  -0.384  -0.002   0.069  -0.059   0.122   0.346  -0.004   0.064   0.109  -0.132
 -0.030   0.004   0.036  -0.003   0.000   0.004   0.047   0.034  -0.103  -0.026  -0.016  -0.044  -0.028   0.030   0.002   0.023
 total augmentation occupancy for first ion, spin component:           2
 -0.001   0.000  -0.000  -0.005   0.000  -0.000   0.001  -0.001  -0.001   0.001   0.001  -0.001   0.001   0.000  -0.000  -0.001
  0.000  -0.002  -0.000   0.000  -0.005  -0.000   0.001   0.001  -0.000   0.001  -0.001  -0.001  -0.000  -0.000  -0.001   0.001
 -0.000  -0.000  -0.001  -0.000  -0.000  -0.005   0.003   0.001  -0.002  -0.002   0.003  -0.001  -0.000   0.002   0.002  -0.003
 -0.005   0.000  -0.000   0.011  -0.000   0.003  -0.017   0.005   0.001  -0.007  -0.015   0.014  -0.003   0.004   0.004   0.004
  0.000  -0.005  -0.000  -0.000   0.012   0.000  -0.002   0.013  -0.004  -0.007   0.002   0.001  -0.008   0.002   0.002  -0.001
 -0.000  -0.000  -0.005   0.003   0.000   0.007  -0.008  -0.009   0.005   0.015  -0.039  -0.008   0.005  -0.011  -0.009   0.028
  0.001   0.001   0.003  -0.017  -0.002  -0.008   1.888  -0.033  -1.571   0.011   1.268  -0.663   0.012   0.956   0.008  -0.743
 -0.001   0.001   0.001   0.005   0.013  -0.009  -0.033   0.688  -0.018  -2.483  -0.102   0.013  -0.018   0.013   1.504   0.074
 -0.001  -0.000  -0.002   0.001  -0.004   0.005  -1.571  -0.018   3.155   0.073   0.902   0.966   0.014  -1.446  -0.044  -0.548
  0.001   0.001  -0.002  -0.007  -0.007   0.015   0.011  -2.483   0.073   3.411   0.172   0.003   1.499  -0.046  -1.667  -0.125
  0.001  -0.001   0.003  -0.015   0.002  -0.039   1.268  -0.102   0.902   0.172   2.996  -0.739   0.075  -0.540  -0.127  -1.316
 -0.001  -0.001  -0.001   0.014   0.001  -0.008  -0.663   0.013   0.966   0.003  -0.739   0.082  -0.008  -0.634  -0.005   0.479
  0.001  -0.000  -0.000  -0.003  -0.008   0.005   0.012  -0.018   0.014   1.499   0.075  -0.008  -0.288  -0.010  -0.965  -0.051
  0.000  -0.000   0.002   0.004   0.002  -0.011   0.956   0.013  -1.446  -0.046  -0.540  -0.634  -0.010   0.616   0.030   0.357
 -0.000  -0.001   0.002   0.004   0.002  -0.009   0.008   1.504  -0.044  -1.667  -0.127  -0.005  -0.965   0.030   0.768   0.084
 -0.001   0.001  -0.003   0.004  -0.001   0.028  -0.743   0.074  -0.548  -0.125  -1.316   0.479  -0.051   0.357   0.084   0.521
  0.001   0.001  -0.006  -0.005   0.001   0.013  -0.272  -0.031   0.197   0.078   0.078   0.218   0.019  -0.055  -0.050  -0.084
 -0.000  -0.000   0.002   0.003   0.000  -0.006   0.064   0.021  -0.110  -0.045  -0.022  -0.068  -0.011   0.036   0.025   0.031


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.286   6.311   4.092  10.689
  2        0.300   6.353   4.031  10.684
  3        0.288   6.313   4.095  10.696
  4        0.289   6.314   4.095  10.697
  5        0.300   6.353   4.029  10.683
  6        0.286   6.310   4.092  10.688
  7        0.642   0.047   0.000   0.689
  8        0.640   0.047   0.000   0.688
  9        0.642   0.047   0.000   0.689
 10        0.642   0.047   0.000   0.689
 11        0.639   0.048   0.000   0.686
 12        0.641   0.047   0.000   0.688
 13        0.640   0.047   0.000   0.687
 14        0.642   0.047   0.000   0.689
 15        0.642   0.047   0.000   0.689
 16        0.639   0.048   0.000   0.686
 17        0.641   0.047   0.000   0.688
 18        0.642   0.047   0.000   0.689
 19        0.642   0.047   0.000   0.689
 20        0.642   0.047   0.000   0.689
 21        0.641   0.047   0.000   0.689
 22        0.642   0.047   0.000   0.689
 23        0.639   0.048   0.000   0.686
 24        0.641   0.047   0.000   0.688
 25        0.643   0.047   0.000   0.690
 26        0.641   0.047   0.000   0.689
 27        0.642   0.047   0.000   0.689
 28        0.639   0.048   0.000   0.686
 29        0.641   0.047   0.000   0.688
 30        0.642   0.047   0.000   0.689
 31        0.627   0.119   0.000   0.746
 32        0.627   0.119   0.000   0.746
 33        0.871   1.770   0.000   2.642
 34        0.872   1.770   0.000   2.642
 35        0.871   1.769   0.000   2.640
 36        0.871   1.771   0.000   2.642
 37        0.872   1.770   0.000   2.642
 38        0.871   1.768   0.000   2.639
 39        0.872   1.770   0.000   2.642
 40        0.871   1.769   0.000   2.640
 41        0.871   1.770   0.000   2.642
 42        0.872   1.770   0.000   2.642
 43        0.871   1.768   0.000   2.639
 44        0.871   1.771   0.000   2.642
 45        0.871   1.771   0.000   2.642
 46        0.871   1.770   0.000   2.641
 47        0.871   1.769   0.000   2.640
 48        0.871   1.771   0.000   2.643
 49        0.872   1.769   0.000   2.641
 50        0.871   1.768   0.000   2.639
 51        0.872   1.770   0.000   2.642
 52        0.871   1.769   0.000   2.640
 53        0.871   1.771   0.000   2.642
 54        0.872   1.770   0.000   2.642
 55        0.871   1.768   0.000   2.639
 56        0.871   1.771   0.000   2.642
 57        0.862   1.698   0.000   2.560
 58        0.867   1.773   0.000   2.641
 59        0.862   1.699   0.000   2.562
 60        0.868   1.772   0.000   2.640
 61        0.862   1.695   0.000   2.557
 62        0.866   1.771   0.000   2.638
 63        0.863   1.702   0.000   2.565
 64        0.868   1.776   0.000   2.643
 65        0.863   1.702   0.000   2.565
 66        0.868   1.774   0.000   2.642
 67        0.862   1.696   0.000   2.558
 68        0.866   1.771   0.000   2.637
 69        0.862   1.700   0.000   2.562
 70        0.868   1.773   0.000   2.640
 71        0.862   1.695   0.000   2.557
 72        0.866   1.771   0.000   2.638
 73        0.862   1.698   0.000   2.560
 74        0.867   1.773   0.000   2.640
 75        0.863   1.702   0.000   2.566
 76        0.868   1.775   0.000   2.643
 77        0.862   1.696   0.000   2.557
 78        0.866   1.771   0.000   2.637
 79        0.863   1.702   0.000   2.565
 80        0.867   1.775   0.000   2.642
 81        1.569   3.580   0.000   5.149
 82        1.574   3.579   0.000   5.153
 83        1.570   3.579   0.000   5.150
 84        1.570   3.580   0.000   5.150
 85        1.574   3.584   0.000   5.158
 86        1.571   3.580   0.000   5.150
 87        1.574   3.579   0.000   5.153
 88        1.570   3.580   0.000   5.150
 89        1.569   3.581   0.000   5.150
 90        1.574   3.584   0.000   5.158
 91        1.571   3.580   0.000   5.151
 92        1.570   3.580   0.000   5.150
 93        1.569   3.578   0.000   5.148
 94        1.572   3.582   0.000   5.154
 95        1.570   3.579   0.000   5.150
 96        1.570   3.579   0.000   5.149
 97        1.574   3.584   0.000   5.158
 98        1.570   3.580   0.000   5.151
 99        1.572   3.583   0.000   5.155
100        1.570   3.580   0.000   5.150
101        1.569   3.578   0.000   5.148
102        1.574   3.586   0.000   5.160
103        1.571   3.581   0.000   5.151
104        1.570   3.579   0.000   5.149
105        1.568   3.470   0.000   5.038
106        1.568   3.469   0.000   5.037
107        1.571   3.507   0.000   5.077
108        1.570   3.507   0.000   5.078
------------------------------------------------
tot      104.039 223.347  24.434 351.820
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.023   0.020   2.828   2.871
  2        0.019   0.021   2.569   2.608
  3        0.022   0.019   2.808   2.850
  4        0.022   0.019   2.807   2.849
  5        0.019   0.021   2.570   2.610
  6        0.023   0.020   2.830   2.873
  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        0.008   0.001   0.000   0.008
 32        0.008   0.000   0.000   0.008
 33        0.000   0.002   0.000   0.002
 34        0.000   0.002   0.000   0.002
 35        0.000   0.002   0.000   0.002
 36        0.000   0.002   0.000   0.002
 37        0.000   0.002   0.000   0.002
 38        0.000   0.002   0.000   0.002
 39        0.000   0.002   0.000   0.002
 40        0.000   0.002   0.000   0.002
 41        0.000   0.002   0.000   0.002
 42        0.000   0.002   0.000   0.002
 43        0.000   0.002   0.000   0.002
 44        0.000   0.002   0.000   0.002
 45        0.000   0.002   0.000   0.002
 46        0.000   0.002   0.000   0.002
 47        0.000   0.002   0.000   0.002
 48       -0.000   0.002   0.000   0.002
 49        0.000   0.002   0.000   0.003
 50        0.000   0.002   0.000   0.002
 51        0.000   0.002   0.000   0.002
 52        0.000   0.002   0.000   0.002
 53        0.000   0.002   0.000   0.002
 54        0.000   0.003   0.000   0.003
 55        0.000   0.002   0.000   0.002
 56       -0.000   0.002   0.000   0.002
 57        0.003   0.020   0.000   0.023
 58       -0.001  -0.002   0.000  -0.002
 59        0.003   0.019   0.000   0.022
 60       -0.001  -0.001   0.000  -0.002
 61        0.004   0.024   0.000   0.028
 62       -0.001  -0.002   0.000  -0.002
 63        0.004   0.023   0.000   0.027
 64       -0.001  -0.002   0.000  -0.003
 65        0.003   0.022   0.000   0.025
 66       -0.001  -0.001   0.000  -0.002
 67        0.005   0.025   0.000   0.030
 68       -0.001  -0.002   0.000  -0.003
 69        0.003   0.019   0.000   0.022
 70       -0.001  -0.001   0.000  -0.002
 71        0.004   0.024   0.000   0.028
 72       -0.001  -0.002   0.000  -0.002
 73        0.003   0.020   0.000   0.023
 74       -0.001  -0.002   0.000  -0.003
 75        0.003   0.022   0.000   0.025
 76       -0.001  -0.001   0.000  -0.002
 77        0.005   0.025   0.000   0.030
 78       -0.001  -0.002   0.000  -0.003
 79        0.004   0.023   0.000   0.027
 80       -0.001  -0.002   0.000  -0.003
 81        0.000  -0.008   0.000  -0.008
 82       -0.001  -0.004   0.000  -0.005
 83        0.001  -0.009   0.000  -0.009
 84        0.001  -0.011   0.000  -0.011
 85       -0.001  -0.005   0.000  -0.006
 86        0.000  -0.013   0.000  -0.013
 87       -0.001  -0.004   0.000  -0.005
 88        0.001  -0.009   0.000  -0.009
 89        0.000  -0.008   0.000  -0.008
 90       -0.001  -0.005   0.000  -0.006
 91        0.000  -0.013   0.000  -0.013
 92        0.001  -0.011   0.000  -0.011
 93        0.001  -0.008   0.000  -0.008
 94       -0.001  -0.005   0.000  -0.006
 95        0.001  -0.009   0.000  -0.009
 96        0.001  -0.012   0.000  -0.011
 97       -0.001  -0.004   0.000  -0.005
 98        0.000  -0.013   0.000  -0.012
 99       -0.001  -0.005   0.000  -0.006
100        0.001  -0.009   0.000  -0.008
101        0.001  -0.008   0.000  -0.008
102       -0.001  -0.004   0.000  -0.005
103        0.000  -0.013   0.000  -0.012
104        0.001  -0.012   0.000  -0.011
105       -0.000  -0.021   0.000  -0.021
106       -0.000  -0.022   0.000  -0.022
107        0.002   0.036   0.000   0.038
108        0.002   0.034   0.000   0.036
------------------------------------------------
tot        0.179   0.247  16.411  16.837
 
    FORLOC:  cpu time    0.0777: real time    0.0784
    FORNL :  cpu time   15.3974: real time   15.4185
    STRESS:  cpu time   19.2788: real time   19.3210
    FORCOR:  cpu time    0.4384: real time    0.4388
    OFIELD:  cpu time    0.0012: real time    0.0012

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

         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)   -6.36292

 E6    (eV) :    -4.3539
 E8    (eV) :    -2.0090
 % E8        : 31.57
    FORVDW:  cpu time    0.5592: real time    0.5597

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   332.25630   332.25630   332.25630
  Ewald    2125.24578  4265.95472 16568.82495   -21.64026   -68.43617     5.32901
  Hartree 11117.34119 12874.19786 24679.38939    -7.31440    -9.49723     0.66128
  E(xc)   -2037.33606 -2035.97442 -2036.85487    -0.06265    -0.20342     0.02255
  Local  -18878.43302-22784.73246-47035.58961    26.54053    60.76853    -4.74633
  n-local -1116.78027 -1106.43234 -1105.67474     0.11767    -1.18644     0.00243
  augment   715.57147   717.73399   726.00807     0.17464     2.33068    -0.08014
  Kinetic  7746.29720  7738.16949  7874.91203     2.35017    16.68096    -1.10707
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.61231    -3.65907    -4.68290     0.00162     0.00122     0.00027
  -------------------------------------------------------------------------------------
  Total       0.55028    -2.48593    -1.41137     0.16733     0.45813     0.08201
  in kB       0.28807    -1.30140    -0.73886     0.08760     0.23983     0.04293
  external pressure =       -0.58 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3060.48
      direct lattice vectors                 reciprocal lattice vectors
    14.343200000  0.000000000  0.000000000     0.069719449 -0.040394469  0.000016675
     7.162014606 12.361388048  0.000000000     0.000000000  0.080897064 -0.000017067
    -0.002018497  0.003641579 17.261399498     0.000000000  0.000000000  0.057932730

  length of vectors
    14.343200000 14.286300000 17.261400000     0.080576144  0.080897066  0.057932730


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.806E+03 0.503E+03 -.921E+01   0.800E+03 -.499E+03 0.894E+01   0.624E+01 -.459E+01 0.270E+00
   0.423E+01 -.688E+03 -.158E+02   -.432E+01 0.693E+03 0.157E+02   0.808E-01 -.419E+01 0.747E-01
   0.807E+03 0.505E+03 -.146E+02   -.801E+03 -.501E+03 0.142E+02   -.638E+01 -.479E+01 0.408E+00
   0.804E+03 -.506E+03 0.116E+02   -.798E+03 0.502E+03 -.112E+02   -.634E+01 0.482E+01 -.407E+00
   0.299E+01 0.688E+03 0.183E+02   -.320E+01 -.692E+03 -.183E+02   0.210E+00 0.420E+01 -.146E-01
   -.806E+03 -.502E+03 0.599E+01   0.800E+03 0.498E+03 -.576E+01   0.624E+01 0.459E+01 -.236E+00
   -.540E+02 0.782E+02 -.742E+01   0.551E+02 -.834E+02 0.100E+02   -.107E+01 0.518E+01 -.259E+01
   -.349E+02 -.860E+02 -.108E+01   0.388E+02 0.895E+02 0.375E+01   -.390E+01 -.356E+01 -.267E+01
   0.930E+02 0.860E+01 -.630E+01   -.981E+02 -.692E+01 0.887E+01   0.504E+01 -.168E+01 -.257E+01
   0.534E+02 -.788E+02 -.671E+01   -.544E+02 0.840E+02 0.921E+01   0.107E+01 -.521E+01 -.250E+01
   0.353E+02 0.857E+02 -.655E+00   -.393E+02 -.892E+02 0.336E+01   0.398E+01 0.348E+01 -.271E+01
   -.931E+02 -.861E+01 -.647E+01   0.981E+02 0.694E+01 0.904E+01   -.505E+01 0.167E+01 -.257E+01
   -.355E+02 0.856E+02 0.702E+00   0.394E+02 -.892E+02 -.339E+01   -.394E+01 0.351E+01 0.270E+01
   0.930E+02 -.869E+01 0.658E+01   -.980E+02 0.702E+01 -.918E+01   0.502E+01 0.168E+01 0.260E+01
   -.535E+02 -.782E+02 0.670E+01   0.545E+02 0.834E+02 -.929E+01   -.100E+01 -.519E+01 0.259E+01
   0.356E+02 -.857E+02 0.691E+00   -.395E+02 0.892E+02 -.342E+01   0.399E+01 -.345E+01 0.273E+01
   -.930E+02 0.864E+01 0.649E+01   0.981E+02 -.697E+01 -.907E+01   -.504E+01 -.168E+01 0.258E+01
   0.534E+02 0.785E+02 0.661E+01   -.545E+02 -.837E+02 -.912E+01   0.105E+01 0.521E+01 0.252E+01
   0.542E+02 -.781E+02 0.748E+01   -.553E+02 0.832E+02 -.101E+02   0.108E+01 -.517E+01 0.260E+01
   0.362E+02 0.856E+02 0.546E+00   -.401E+02 -.891E+02 -.314E+01   0.393E+01 0.354E+01 0.259E+01
   -.932E+02 -.846E+01 0.639E+01   0.983E+02 0.679E+01 -.896E+01   -.504E+01 0.167E+01 0.258E+01
   -.534E+02 0.787E+02 0.662E+01   0.545E+02 -.839E+02 -.913E+01   -.108E+01 0.521E+01 0.251E+01
   -.354E+02 -.859E+02 0.124E+01   0.394E+02 0.894E+02 -.397E+01   -.396E+01 -.349E+01 0.273E+01
   0.930E+02 0.849E+01 0.630E+01   -.981E+02 -.682E+01 -.887E+01   0.505E+01 -.168E+01 0.257E+01
   0.363E+02 -.851E+02 0.605E-01   -.402E+02 0.886E+02 0.255E+01   0.396E+01 -.348E+01 -.261E+01
   -.931E+02 0.878E+01 -.646E+01   0.982E+02 -.711E+01 0.906E+01   -.503E+01 -.168E+01 -.260E+01
   0.535E+02 0.783E+02 -.733E+01   -.545E+02 -.835E+02 0.993E+01   0.101E+01 0.518E+01 -.261E+01
   -.355E+02 0.857E+02 -.670E+00   0.395E+02 -.892E+02 0.340E+01   -.399E+01 0.346E+01 -.274E+01
   0.930E+02 -.872E+01 -.631E+01   -.980E+02 0.704E+01 0.889E+01   0.504E+01 0.168E+01 -.258E+01
   -.532E+02 -.788E+02 -.695E+01   0.542E+02 0.840E+02 0.947E+01   -.105E+01 -.521E+01 -.253E+01
   -.405E+02 -.128E+03 0.781E+02   0.440E+02 0.131E+03 -.848E+02   -.351E+01 -.296E+01 0.667E+01
   -.506E+02 0.130E+03 -.693E+02   0.550E+02 -.133E+03 0.753E+02   -.439E+01 0.318E+01 -.601E+01
   -.127E+03 0.167E+03 0.718E+00   0.128E+03 -.169E+03 -.220E+00   -.574E+00 0.173E+01 -.496E+00
   -.677E+02 -.191E+03 0.145E+02   0.690E+02 0.193E+03 -.138E+02   -.134E+01 -.149E+01 -.709E+00
   0.203E+03 0.300E+02 0.443E+01   -.205E+03 -.296E+02 -.385E+01   0.183E+01 -.403E+00 -.571E+00
   0.126E+03 -.169E+03 0.190E+01   -.127E+03 0.171E+03 -.144E+01   0.605E+00 -.171E+01 -.459E+00
   0.678E+02 0.190E+03 0.152E+02   -.693E+02 -.192E+03 -.144E+02   0.149E+01 0.157E+01 -.759E+00
   -.203E+03 -.300E+02 0.397E+01   0.205E+03 0.296E+02 -.340E+01   -.190E+01 0.403E+00 -.576E+00
   -.690E+02 0.191E+03 -.158E+02   0.704E+02 -.192E+03 0.150E+02   -.138E+01 0.150E+01 0.737E+00
   0.202E+03 -.302E+02 -.358E+01   -.204E+03 0.298E+02 0.299E+01   0.183E+01 0.396E+00 0.584E+00
   -.126E+03 -.166E+03 -.244E+01   0.126E+03 0.168E+03 0.192E+01   -.550E+00 -.173E+01 0.515E+00
   0.688E+02 -.191E+03 -.157E+02   -.703E+02 0.192E+03 0.149E+02   0.150E+01 -.157E+01 0.772E+00
   -.203E+03 0.301E+02 -.384E+01   0.205E+03 -.297E+02 0.326E+01   -.189E+01 -.408E+00 0.581E+00
   0.126E+03 0.168E+03 -.240E+01   -.126E+03 -.170E+03 0.192E+01   0.584E+00 0.172E+01 0.469E+00
   0.128E+03 -.167E+03 -.102E+01   -.128E+03 0.169E+03 0.438E+00   0.535E+00 -.168E+01 0.584E+00
   0.698E+02 0.191E+03 -.150E+02   -.710E+02 -.193E+03 0.145E+02   0.121E+01 0.134E+01 0.574E+00
   -.204E+03 -.296E+02 -.404E+01   0.205E+03 0.292E+02 0.346E+01   -.186E+01 0.397E+00 0.580E+00
   -.126E+03 0.169E+03 -.241E+01   0.127E+03 -.171E+03 0.193E+01   -.612E+00 0.170E+01 0.475E+00
   -.686E+02 -.192E+03 -.146E+02   0.700E+02 0.193E+03 0.138E+02   -.147E+01 -.159E+01 0.768E+00
   0.203E+03 0.297E+02 -.405E+01   -.205E+03 -.293E+02 0.347E+01   0.188E+01 -.399E+00 0.576E+00
   0.696E+02 -.190E+03 0.157E+02   -.708E+02 0.191E+03 -.151E+02   0.121E+01 -.134E+01 -.593E+00
   -.203E+03 0.305E+02 0.405E+01   0.205E+03 -.301E+02 -.346E+01   -.186E+01 -.402E+00 -.592E+00
   0.127E+03 0.168E+03 0.128E+01   -.127E+03 -.169E+03 -.682E+00   0.529E+00 0.168E+01 -.595E+00
   -.684E+02 0.191E+03 0.153E+02   0.699E+02 -.192E+03 -.146E+02   -.150E+01 0.159E+01 -.779E+00
   0.202E+03 -.303E+02 0.416E+01   -.204E+03 0.299E+02 -.358E+01   0.188E+01 0.404E+00 -.580E+00
   -.126E+03 -.169E+03 0.179E+01   0.127E+03 0.171E+03 -.130E+01   -.602E+00 -.170E+01 -.475E+00
   -.213E+03 -.924E+02 0.189E+03   0.216E+03 0.940E+02 -.194E+03   -.271E+01 -.158E+01 0.486E+01
   -.841E+02 -.358E+02 0.589E+02   0.845E+02 0.360E+02 -.596E+02   -.468E+00 -.232E+00 0.697E+00
   0.213E+03 -.909E+02 0.191E+03   -.216E+03 0.925E+02 -.196E+03   0.264E+01 -.155E+01 0.475E+01
   0.836E+02 -.352E+02 0.593E+02   -.839E+02 0.354E+02 -.599E+02   0.383E+00 -.259E+00 0.620E+00
   0.345E+00 0.237E+03 0.183E+03   -.344E+00 -.240E+03 -.188E+03   -.384E-02 0.335E+01 0.485E+01
   -.373E-01 0.908E+02 0.521E+02   0.479E-01 -.914E+02 -.528E+02   -.858E-02 0.580E+00 0.770E+00
   0.212E+03 0.871E+02 0.191E+03   -.215E+03 -.888E+02 -.196E+03   0.297E+01 0.164E+01 0.489E+01
   0.846E+02 0.332E+02 0.605E+02   -.851E+02 -.335E+02 -.614E+02   0.519E+00 0.339E+00 0.824E+00
   -.212E+03 0.860E+02 0.192E+03   0.215E+03 -.876E+02 -.197E+03   -.289E+01 0.161E+01 0.485E+01
   -.846E+02 0.327E+02 0.602E+02   0.851E+02 -.330E+02 -.610E+02   -.495E+00 0.309E+00 0.792E+00
   -.119E+01 -.236E+03 0.184E+03   0.120E+01 0.239E+03 -.189E+03   -.189E-01 -.349E+01 0.486E+01
   -.613E+00 -.906E+02 0.518E+02   0.620E+00 0.913E+02 -.526E+02   -.906E-02 -.633E+00 0.850E+00
   0.213E+03 0.915E+02 -.190E+03   -.216E+03 -.931E+02 0.195E+03   0.260E+01 0.157E+01 -.476E+01
   0.836E+02 0.355E+02 -.598E+02   -.840E+02 -.358E+02 0.604E+02   0.380E+00 0.270E+00 -.622E+00
   -.114E+01 -.236E+03 -.184E+03   0.115E+01 0.239E+03 0.189E+03   -.133E-01 -.336E+01 -.484E+01
   -.853E+00 -.903E+02 -.519E+02   0.863E+00 0.908E+02 0.527E+02   -.798E-02 -.579E+00 -.772E+00
   -.211E+03 0.956E+02 -.190E+03   0.214E+03 -.972E+02 0.194E+03   -.268E+01 0.160E+01 -.486E+01
   -.825E+02 0.379E+02 -.595E+02   0.830E+02 -.382E+02 0.601E+02   -.454E+00 0.235E+00 -.688E+00
   -.210E+03 -.868E+02 -.193E+03   0.213E+03 0.884E+02 0.198E+03   -.287E+01 -.160E+01 -.488E+01
   -.836E+02 -.330E+02 -.614E+02   0.841E+02 0.333E+02 0.622E+02   -.487E+00 -.310E+00 -.809E+00
   0.799E-01 0.235E+03 -.184E+03   -.812E-01 -.239E+03 0.189E+03   0.656E-03 0.350E+01 -.486E+01
   0.928E-01 0.904E+02 -.517E+02   -.900E-01 -.910E+02 0.526E+02   -.674E-02 0.633E+00 -.851E+00
   0.212E+03 -.903E+02 -.191E+03   -.215E+03 0.919E+02 0.195E+03   0.290E+01 -.167E+01 -.489E+01
   0.839E+02 -.355E+02 -.601E+02   -.844E+02 0.358E+02 0.609E+02   0.502E+00 -.340E+00 -.808E+00
   -.509E+03 0.153E+03 0.217E+03   0.526E+03 -.189E+03 -.211E+03   -.172E+02 0.358E+02 -.573E+01
   0.156E+03 -.423E+03 0.259E+03   -.131E+03 0.458E+03 -.254E+03   -.251E+02 -.349E+02 -.547E+01
   0.368E+03 0.371E+03 0.212E+03   -.408E+03 -.367E+03 -.205E+03   0.404E+02 -.372E+01 -.641E+01
   0.507E+03 -.154E+03 0.220E+03   -.524E+03 0.190E+03 -.214E+03   0.176E+02 -.355E+02 -.605E+01
   -.156E+03 0.411E+03 0.267E+03   0.131E+03 -.445E+03 -.262E+03   0.248E+02 0.348E+02 -.470E+01
   -.364E+03 -.366E+03 0.213E+03   0.404E+03 0.363E+03 -.207E+03   -.405E+02 0.381E+01 -.642E+01
   0.161E+03 0.426E+03 -.252E+03   -.137E+03 -.461E+03 0.246E+03   -.245E+02 0.352E+02 0.617E+01
   0.365E+03 -.372E+03 -.211E+03   -.406E+03 0.369E+03 0.204E+03   0.403E+02 0.342E+01 0.665E+01
   -.507E+03 -.148E+03 -.219E+03   0.524E+03 0.184E+03 0.213E+03   -.171E+02 -.357E+02 0.568E+01
   -.151E+03 -.410E+03 -.270E+03   0.126E+03 0.445E+03 0.265E+03   0.251E+02 -.346E+02 0.460E+01
   -.363E+03 0.365E+03 -.216E+03   0.403E+03 -.361E+03 0.210E+03   -.405E+02 -.388E+01 0.625E+01
   0.502E+03 0.152E+03 -.225E+03   -.519E+03 -.188E+03 0.219E+03   0.171E+02 0.357E+02 0.544E+01
   0.520E+03 -.146E+03 -.209E+03   -.539E+03 0.181E+03 0.203E+03   0.184E+02 -.346E+02 0.651E+01
   -.176E+03 0.436E+03 -.237E+03   0.153E+03 -.471E+03 0.230E+03   0.227E+02 0.347E+02 0.742E+01
   -.369E+03 -.370E+03 -.211E+03   0.409E+03 0.367E+03 0.205E+03   -.404E+02 0.361E+01 0.665E+01
   -.516E+03 0.148E+03 -.210E+03   0.535E+03 -.182E+03 0.203E+03   -.188E+02 0.346E+02 0.706E+01
   0.174E+03 -.427E+03 -.247E+03   -.151E+03 0.462E+03 0.241E+03   -.230E+02 -.356E+02 0.643E+01
   0.362E+03 0.370E+03 -.212E+03   -.403E+03 -.367E+03 0.205E+03   0.404E+02 -.337E+01 0.671E+01
   -.179E+03 -.429E+03 0.238E+03   0.156E+03 0.464E+03 -.230E+03   0.228E+02 -.346E+02 -.738E+01
   -.366E+03 0.376E+03 0.207E+03   0.407E+03 -.373E+03 -.200E+03   -.404E+02 -.316E+01 -.696E+01
   0.522E+03 0.144E+03 0.204E+03   -.541E+03 -.178E+03 -.197E+03   0.187E+02 0.343E+02 -.719E+01
   0.168E+03 0.416E+03 0.258E+03   -.144E+03 -.452E+03 -.252E+03   -.236E+02 0.351E+02 -.555E+01
   0.361E+03 -.370E+03 0.212E+03   -.401E+03 0.367E+03 -.206E+03   0.404E+02 0.339E+01 -.657E+01
   -.514E+03 -.152E+03 0.211E+03   0.532E+03 0.187E+03 -.204E+03   -.183E+02 -.349E+02 -.690E+01
   -.127E+01 -.133E+02 0.607E+02   0.146E+01 0.204E+02 -.673E+02   -.189E+00 -.704E+01 0.658E+01
   -.107E+01 0.146E+02 -.627E+02   0.115E+01 -.217E+02 0.694E+02   -.905E-01 0.708E+01 -.671E+01
   0.230E+02 -.736E+03 -.411E+02   -.400E+02 0.741E+03 0.736E+02   0.170E+02 -.512E+01 -.325E+02
   0.345E+02 0.733E+03 0.445E+02   -.560E+02 -.737E+03 -.743E+02   0.216E+02 0.403E+01 0.297E+02
 -----------------------------------------------------------------------------------------------
   -.289E+02 0.723E+00 0.188E+01   0.377E-12 -.102E-11 0.128E-12   0.289E+02 -.721E+00 -.187E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.74935      3.23772     12.94163         0.001942      0.001647      0.000448
      7.16816      6.18391     12.96042         0.000373      0.000443     -0.000378
      5.58670      3.23900     12.94492        -0.000428     -0.000333      0.000464
     12.75310      9.11786      4.31371        -0.001397     -0.005266      0.000533
     14.33114      6.16457      4.27682         0.003250      0.004270      0.000585
     15.91357      9.10838      4.31703         0.002616      0.001296     -0.002310
     11.24833      3.98627      9.68527        -0.001269     -0.000810     -0.001807
      5.20547      7.69461      9.68822        -0.000192     -0.000942      0.001872
      5.01571      0.67401      9.68007         0.000102     -0.000273     -0.001009
     10.25369      8.38984      1.02676         0.002874     -0.001663     -0.000981
     16.27719      4.67467      1.07398         0.002144      0.000102     -0.001606
     16.48928     11.68046      1.05285         0.002293     -0.000549     -0.001581
     12.40371      4.66215      7.55478        -0.001850     -0.003405     -0.002185
     12.18274     11.68380      7.56688        -0.000529     -0.000382      0.001931
     18.38026      8.35507      7.56212         0.000404     -0.000592      0.002245
      9.07948      7.67801     16.17727         0.001903      0.004411      0.001791
      9.32231      0.67718     16.20563         0.002147     -0.000250      0.001078
      3.10493      3.97678     16.22171         0.003405     -0.000345      0.002329
     10.25724      8.38250      7.56689         0.001292      0.002619      0.000151
     16.27231      4.61121      7.56409        -0.000741     -0.000149     -0.000629
     16.48136     11.68427      7.57662         0.000451     -0.001846      0.000554
     11.23377      3.95913     16.23799        -0.005245      0.000364     -0.002126
      5.23733      7.70855     16.16823         0.000233      0.003026     -0.000127
      5.02220      0.67578     16.20992         0.000223     -0.000147      0.000329
      9.09756      7.70557      9.68955         0.003244      0.003951      0.000376
      9.31404      0.67227      9.69058         0.001723     -0.000620     -0.001389
      3.10251      3.94994      9.68415        -0.002819     -0.000520     -0.003375
     12.40484      4.66938      1.08925        -0.003087     -0.006316     -0.002666
     12.18914     11.67901      1.05670         0.000826     -0.000386     -0.002026
     18.41436      8.40313      1.02514        -0.001113      0.004379     -0.002831
      7.58934      8.38032     12.13868        -0.006266     -0.002954     -0.000427
     14.83251      3.94006      4.98869        -0.009060      0.014131      0.018705
     11.04214      4.94674      9.21480        -0.003991      0.003544     -0.002692
      4.48896      7.02897      9.20879         0.003782     -0.005924      0.001824
      5.95169      0.37029      9.21315         0.003257      0.002192     -0.002789
     10.45754      7.42191      0.57045         0.005018     -0.001508      0.001057
     17.00433      5.32446      0.58803        -0.001941      0.004747      0.000044
     15.55307     11.98346      0.58608        -0.008413     -0.003346     -0.002230
     11.68016      5.31803      8.03711        -0.001925      0.008218      0.001885
     13.11649     11.98695      8.03854         0.004450     -0.006476      0.002495
     18.18679      7.39217      8.03295        -0.002442      0.005475      0.000813
      9.80926      7.03366     16.66621         0.000802     -0.008268     -0.001046
      8.38732      0.37305     16.67406        -0.002986      0.003787      0.002775
      3.30563      4.94368     16.68137         0.006764      0.008496      0.001079
     10.46608      7.42351      8.03909         0.006113     -0.007149      0.004302
     16.99564      5.27533      8.03489        -0.000637      0.000330     -0.007676
     15.54516     11.98642      8.04396        -0.005482     -0.005088      0.003260
     11.02802      4.92634     16.69490        -0.001260     -0.002820      0.000455
      4.51300      7.05716     16.65596        -0.004484     -0.006779     -0.003365
      5.95856      0.37232     16.67620         0.007518      0.003314      0.000892
      9.82784      7.05115      9.21625        -0.001262     -0.004612     -0.002419
      8.38030      0.36923      9.21897        -0.002955      0.002623     -0.002538
      3.29850      4.91122      9.21082        -0.000673     -0.008561     -0.005081
     11.67548      5.31395      0.60000        -0.003246      0.001336      0.002307
     13.12426     11.98289      0.58819         0.004655     -0.003712      0.000391
     18.21311      7.43678      0.56454        -0.007042     -0.000606      0.000269
      9.39860      5.41242     11.05669        -0.001679     -0.005934      0.002703
     10.11314      5.81239      9.81170         0.001861     -0.002042     -0.000890
      4.95021      5.39523     11.04420         0.001085     -0.009602      0.005648
      4.22240      5.78500      9.80196         0.002766      0.003212      0.005569
      7.16326      1.57835     11.04950        -0.001898      0.009907      0.009745
      7.16473      0.74609      9.81223         0.002129     -0.002092     -0.002721
     12.11787      6.97545      2.40125         0.001310     -0.000969      0.008371
     11.39124      6.56482      1.17114         0.004111     -0.010214      0.002437
     16.55131      6.97988      2.39451         0.001809      0.002881      0.004007
     17.28256      6.57498      1.16358        -0.005146     -0.009055     -0.006094
     14.33939     10.76610      2.41558        -0.001526      0.001941      0.012678
     14.33939     11.60426      1.18258        -0.001959      0.006119     -0.007129
     12.11491      6.95505      6.19946         0.005360      0.005450     -0.001455
     11.39688      6.55888      7.44485        -0.000592     -0.002687      0.001685
     14.33418     10.77176      6.21176        -0.000583     -0.001009     -0.009717
     14.33218     11.60833      7.44624         0.002199      0.002769      0.002508
     16.55110      6.91171      6.19117         0.006251      0.009627      0.000577
     17.26657      6.51621      7.43725         0.007746     -0.001089      0.007173
      9.37002      5.37423     14.86117         0.000767      0.002729     -0.008889
     10.09369      5.78268     16.09469        -0.005883      0.010433     -0.005941
      7.17137      1.58939     14.84635        -0.000475      0.003063     -0.012740
      7.17230      0.75142     16.07960        -0.003893     -0.004176      0.004696
      4.95528      5.39920     14.84539         0.007425     -0.004958     -0.010365
      4.23355      5.80726     16.08004        -0.008370      0.003939      0.004507
      9.66485      4.25162     11.53965         0.000194      0.001930      0.002159
      5.81754      6.20978     11.47863         0.000021      0.001434     -0.001962
      6.02938      1.92655     11.52906        -0.002878     -0.006274      0.000472
     11.84584      8.12886      2.90074         0.003474     -0.005354     -0.000999
     15.67871      6.17063      2.83012        -0.006107      0.000956     -0.005100
     15.46927     10.41226      2.89886         0.003651     -0.000125      0.000039
     12.96972      6.13721      5.74763        -0.000224     -0.000178      0.001801
     13.20071     10.43065      5.72630        -0.003939      0.001568     -0.003198
     16.81665      8.07341      5.71067         0.003065      0.002380     -0.001850
      8.49251      6.17795     14.42516        -0.002600      0.003848     -0.001389
      8.30231      1.94412     14.36601         0.003080      0.000582      0.001011
      4.69399      4.23684     14.36037        -0.002065      0.000675      0.000294
     11.81776      8.10113      5.69158        -0.001494     -0.004383     -0.005504
     15.72467      6.07681      5.70632        -0.000931      0.003622     -0.002001
     15.46706     10.42667      5.72898        -0.000077      0.001168     -0.002251
      9.67181      4.23878     14.33666        -0.003148      0.002123     -0.004559
      5.79386      6.22366     14.37119        -0.002639      0.001510     -0.001732
      6.04048      1.93172     14.35638         0.001422     -0.005326     -0.001124
      8.56904      6.24523     11.53844         0.001532      0.000028      0.000889
      8.29590      1.91330     11.53994        -0.000532     -0.001306      0.000241
      4.64857      4.25793     11.56839        -0.000850      0.002026      0.002542
     12.97238      6.15756      2.85788        -0.009062     -0.011294      0.001826
     13.20748     10.42288      2.90264         0.002410      0.001173      0.002228
     16.84020      8.12017      2.91569         0.001938     -0.000448      0.003835
      7.16376      4.19600     12.80747        -0.001947      0.000434     -0.000575
     14.32645      8.15312      4.44939        -0.001817     -0.001019     -0.001817
      7.16542      8.04062     12.94742        -0.000639      0.006330     -0.010278
     14.30173      4.30708      4.25897         0.016279      0.003572      0.020686
 -----------------------------------------------------------------------------------
    total drift:                               -0.000393      0.002347      0.006537


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -796.73678443 eV

  energy  without entropy=     -796.73678443  energy(sigma->0) =     -796.73678443
 


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


    POTLOK:  cpu time    0.5555: real time    0.5560


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


 stress matrix after NEB project (eV)
      0.55028      0.16733      0.08201
      0.16733     -2.48593      0.45813
      0.08201      0.45813     -1.41137
  FORCES: max atom, RMS     0.026564    0.007581
  FORCE total and by dimension    0.078787    0.020686
  Stress total and by dimension    2.993968    2.485933
 writing wavefunctions
     LOOP+:  cpu time  126.7220: real time  127.0993
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.286   6.311   4.092  10.689
  2        0.300   6.353   4.031  10.684
  3        0.288   6.313   4.095  10.696
  4        0.289   6.314   4.095  10.697
  5        0.300   6.353   4.029  10.683
  6        0.286   6.310   4.092  10.688
  7        0.642   0.047   0.000   0.689
  8        0.640   0.047   0.000   0.688
  9        0.642   0.047   0.000   0.689
 10        0.642   0.047   0.000   0.689
 11        0.639   0.048   0.000   0.686
 12        0.641   0.047   0.000   0.688
 13        0.640   0.047   0.000   0.687
 14        0.642   0.047   0.000   0.689
 15        0.642   0.047   0.000   0.689
 16        0.639   0.048   0.000   0.686
 17        0.641   0.047   0.000   0.688
 18        0.642   0.047   0.000   0.689
 19        0.642   0.047   0.000   0.689
 20        0.642   0.047   0.000   0.689
 21        0.641   0.047   0.000   0.689
 22        0.642   0.047   0.000   0.689
 23        0.639   0.048   0.000   0.686
 24        0.641   0.047   0.000   0.688
 25        0.643   0.047   0.000   0.690
 26        0.641   0.047   0.000   0.689
 27        0.642   0.047   0.000   0.689
 28        0.639   0.048   0.000   0.686
 29        0.641   0.047   0.000   0.688
 30        0.642   0.047   0.000   0.689
 31        0.627   0.119   0.000   0.746
 32        0.627   0.119   0.000   0.746
 33        0.871   1.770   0.000   2.642
 34        0.872   1.770   0.000   2.642
 35        0.871   1.769   0.000   2.640
 36        0.871   1.771   0.000   2.642
 37        0.872   1.770   0.000   2.642
 38        0.871   1.768   0.000   2.639
 39        0.872   1.770   0.000   2.642
 40        0.871   1.769   0.000   2.640
 41        0.871   1.770   0.000   2.642
 42        0.872   1.770   0.000   2.642
 43        0.871   1.768   0.000   2.639
 44        0.871   1.771   0.000   2.642
 45        0.871   1.771   0.000   2.642
 46        0.871   1.770   0.000   2.641
 47        0.871   1.769   0.000   2.640
 48        0.871   1.771   0.000   2.643
 49        0.872   1.769   0.000   2.641
 50        0.871   1.768   0.000   2.639
 51        0.872   1.770   0.000   2.642
 52        0.871   1.769   0.000   2.640
 53        0.871   1.771   0.000   2.642
 54        0.872   1.770   0.000   2.642
 55        0.871   1.768   0.000   2.639
 56        0.871   1.771   0.000   2.642
 57        0.862   1.698   0.000   2.560
 58        0.867   1.773   0.000   2.641
 59        0.862   1.699   0.000   2.562
 60        0.868   1.772   0.000   2.640
 61        0.862   1.695   0.000   2.557
 62        0.866   1.771   0.000   2.638
 63        0.863   1.702   0.000   2.565
 64        0.868   1.776   0.000   2.643
 65        0.863   1.702   0.000   2.565
 66        0.868   1.774   0.000   2.642
 67        0.862   1.696   0.000   2.558
 68        0.866   1.771   0.000   2.637
 69        0.862   1.700   0.000   2.562
 70        0.868   1.773   0.000   2.640
 71        0.862   1.695   0.000   2.557
 72        0.866   1.771   0.000   2.638
 73        0.862   1.698   0.000   2.560
 74        0.867   1.773   0.000   2.640
 75        0.863   1.702   0.000   2.566
 76        0.868   1.775   0.000   2.643
 77        0.862   1.696   0.000   2.557
 78        0.866   1.771   0.000   2.637
 79        0.863   1.702   0.000   2.565
 80        0.867   1.775   0.000   2.642
 81        1.569   3.580   0.000   5.149
 82        1.574   3.579   0.000   5.153
 83        1.570   3.579   0.000   5.150
 84        1.570   3.580   0.000   5.150
 85        1.574   3.584   0.000   5.158
 86        1.571   3.580   0.000   5.150
 87        1.574   3.579   0.000   5.153
 88        1.570   3.580   0.000   5.150
 89        1.569   3.581   0.000   5.150
 90        1.574   3.584   0.000   5.158
 91        1.571   3.580   0.000   5.151
 92        1.570   3.580   0.000   5.150
 93        1.569   3.578   0.000   5.148
 94        1.572   3.582   0.000   5.154
 95        1.570   3.579   0.000   5.150
 96        1.570   3.579   0.000   5.149
 97        1.574   3.584   0.000   5.158
 98        1.570   3.580   0.000   5.151
 99        1.572   3.583   0.000   5.155
100        1.570   3.580   0.000   5.150
101        1.569   3.578   0.000   5.148
102        1.574   3.586   0.000   5.160
103        1.571   3.581   0.000   5.151
104        1.570   3.579   0.000   5.149
105        1.568   3.470   0.000   5.038
106        1.568   3.469   0.000   5.037
107        1.571   3.507   0.000   5.077
108        1.570   3.507   0.000   5.078
------------------------------------------------
tot      104.039 223.347  24.434 351.820
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.023   0.020   2.828   2.871
  2        0.019   0.021   2.569   2.608
  3        0.022   0.019   2.808   2.850
  4        0.022   0.019   2.807   2.849
  5        0.019   0.021   2.570   2.610
  6        0.023   0.020   2.830   2.873
  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        0.008   0.001   0.000   0.008
 32        0.008   0.000   0.000   0.008
 33        0.000   0.002   0.000   0.002
 34        0.000   0.002   0.000   0.002
 35        0.000   0.002   0.000   0.002
 36        0.000   0.002   0.000   0.002
 37        0.000   0.002   0.000   0.002
 38        0.000   0.002   0.000   0.002
 39        0.000   0.002   0.000   0.002
 40        0.000   0.002   0.000   0.002
 41        0.000   0.002   0.000   0.002
 42        0.000   0.002   0.000   0.002
 43        0.000   0.002   0.000   0.002
 44        0.000   0.002   0.000   0.002
 45        0.000   0.002   0.000   0.002
 46        0.000   0.002   0.000   0.002
 47        0.000   0.002   0.000   0.002
 48       -0.000   0.002   0.000   0.002
 49        0.000   0.002   0.000   0.003
 50        0.000   0.002   0.000   0.002
 51        0.000   0.002   0.000   0.002
 52        0.000   0.002   0.000   0.002
 53        0.000   0.002   0.000   0.002
 54        0.000   0.003   0.000   0.003
 55        0.000   0.002   0.000   0.002
 56       -0.000   0.002   0.000   0.002
 57        0.003   0.020   0.000   0.023
 58       -0.001  -0.002   0.000  -0.002
 59        0.003   0.019   0.000   0.022
 60       -0.001  -0.001   0.000  -0.002
 61        0.004   0.024   0.000   0.028
 62       -0.001  -0.002   0.000  -0.002
 63        0.004   0.023   0.000   0.027
 64       -0.001  -0.002   0.000  -0.003
 65        0.003   0.022   0.000   0.025
 66       -0.001  -0.001   0.000  -0.002
 67        0.005   0.025   0.000   0.030
 68       -0.001  -0.002   0.000  -0.003
 69        0.003   0.019   0.000   0.022
 70       -0.001  -0.001   0.000  -0.002
 71        0.004   0.024   0.000   0.028
 72       -0.001  -0.002   0.000  -0.002
 73        0.003   0.020   0.000   0.023
 74       -0.001  -0.002   0.000  -0.003
 75        0.003   0.022   0.000   0.025
 76       -0.001  -0.001   0.000  -0.002
 77        0.005   0.025   0.000   0.030
 78       -0.001  -0.002   0.000  -0.003
 79        0.004   0.023   0.000   0.027
 80       -0.001  -0.002   0.000  -0.003
 81        0.000  -0.008   0.000  -0.008
 82       -0.001  -0.004   0.000  -0.005
 83        0.001  -0.009   0.000  -0.009
 84        0.001  -0.011   0.000  -0.011
 85       -0.001  -0.005   0.000  -0.006
 86        0.000  -0.013   0.000  -0.013
 87       -0.001  -0.004   0.000  -0.005
 88        0.001  -0.009   0.000  -0.009
 89        0.000  -0.008   0.000  -0.008
 90       -0.001  -0.005   0.000  -0.006
 91        0.000  -0.013   0.000  -0.013
 92        0.001  -0.011   0.000  -0.011
 93        0.001  -0.008   0.000  -0.008
 94       -0.001  -0.005   0.000  -0.006
 95        0.001  -0.009   0.000  -0.009
 96        0.001  -0.012   0.000  -0.011
 97       -0.001  -0.004   0.000  -0.005
 98        0.000  -0.013   0.000  -0.012
 99       -0.001  -0.005   0.000  -0.006
100        0.001  -0.009   0.000  -0.008
101        0.001  -0.008   0.000  -0.008
102       -0.001  -0.004   0.000  -0.005
103        0.000  -0.013   0.000  -0.012
104        0.001  -0.012   0.000  -0.011
105       -0.000  -0.021   0.000  -0.021
106       -0.000  -0.022   0.000  -0.022
107        0.002   0.036   0.000   0.038
108        0.002   0.034   0.000   0.036
------------------------------------------------
tot        0.179   0.247  16.411  16.837
 

 total amount of memory used by VASP on root node   197817. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      33264. kBytes
   fftplans  :       9787. kBytes
   grid      :      28232. kBytes
   one-center:        342. kBytes
   wavefun   :      96192. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      212.749
                            User time (sec):      210.124
                          System time (sec):        2.624
                         Elapsed time (sec):      215.560
  
                   Maximum memory used (kb):      403152.
                   Average memory used (kb):           0.
  
                          Minor page faults:        96398
                          Major page faults:            8
                 Voluntary context switches:         6559
