 vasp.5.3.5 31Mar14 (build Oct 24 2014 12:38:34) complex                        
  
 executed on             LinuxIFC date 2016.10.20  19:30:55
 running on    8 total cores
 distrk:  each k-point on    8 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,    8 groups


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


 INCAR:
 POTCAR:    PAW_PBE Ba_sv 06Sep2000               
 POTCAR:    PAW_PBE Ti_pv 07Sep2000               
 POTCAR:    PAW_PBE O 08Apr2002                   

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default, NPAR=number of cores might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE Ba_sv 06Sep2000               
   VRHFIN =Ba: 5s5p6s                                                           
   LEXCH  = PE                                                                  
   EATOM  =   700.8560 eV,   51.5115 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ba_sv 06Sep2000                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.400    partial core radius                                     
   POMASS =  137.327; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.800    outmost cutoff radius                                   
   RWIGS  =    3.740; RWIGS  =    1.979    wigner-seitz radius (au A)           
   ENMAX  =  187.181; ENMIN  =  140.386 eV                                      
   RCLOC  =    2.516    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  351.165                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.865    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.976    radius for radial grids                                 
   RDEPT  =    2.289    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   13 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -37249.5946   2.0000                                         
     2  0  0.50     -5887.1925   2.0000                                         
     2  1  1.50     -5278.3977   6.0000                                         
     3  0  0.50     -1242.7293   2.0000                                         
     3  1  1.50     -1047.6609   6.0000                                         
     3  2  2.50      -764.6158  10.0000                                         
     4  0  0.50      -243.8228   2.0000                                         
     4  1  1.50      -180.9218   6.0000                                         
     4  2  2.50       -89.6477  10.0000                                         
     5  0  0.50       -33.6549   2.0000                                         
     6  0  0.50        -3.2247   1.9900                                         
     5  1  1.50       -18.7193   6.0000                                         
     5  2  2.50        -2.0115   0.0100                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -33.6549039     23  2.800                                             
     0     -3.2246942     23  2.800                                             
     1    -18.7193050     23  2.700                                             
     1     27.2116520     23  2.700                                             
     2     -2.0115002     23  2.700                                             
     2      0.3057420     23  2.700                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE Ti_pv 07Sep2000               
   VRHFIN =Ti: d3 s1                                                            
   LEXCH  = PE                                                                  
   EATOM  =  1042.5995 eV,   76.6289 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ti_pv 07Sep2000                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.200    partial core radius                                     
   POMASS =   47.880; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.500    outmost cutoff radius                                   
   RWIGS  =    2.500; RWIGS  =    1.323    wigner-seitz radius (au A)           
   ENMAX  =  222.335; ENMIN  =  166.751 eV                                      
   RCLOC  =    1.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  482.848                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.564    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.538    radius for radial grids                                 
   RDEPT  =    1.952    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -4865.3608   2.0000                                         
     2  0  0.50      -533.1368   2.0000                                         
     2  1  1.50      -440.5031   6.0000                                         
     3  0  0.50       -59.3186   2.0000                                         
     3  1  1.50       -35.7012   6.0000                                         
     3  2  2.50        -1.9157   3.0000                                         
     4  0  0.50        -3.7291   1.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -35.7012140     23  2.300                                             
     1     -1.3605826     23  2.300                                             
     2     -1.9156996     23  2.500                                             
     2     -0.4063033     23  2.500                                             
     0     -3.7290856     23  2.500                                             
     0     20.4087390     23  2.500                                             
  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=           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 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) 'small supercell' and for smaller cells      |
|      it is recommended  to use the reciprocal-space projection scheme!      |
|      The real space optimization is not  efficient for small cells and it   |
|      is also less accurate ...                                              |
|      Therefore set LREAL=.FALSE. in the  INCAR file                         |
|                                                                             |
 ----------------------------------------------------------------------------- 

 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 13.42
 optimisation between [QCUT,QGAM] = [ 11.67, 23.35] = [ 38.16,152.62] Ry 
 Optimized for a Real-space Cutoff    1.68 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     12    11.673    13.244    0.27E-04    0.53E-05    0.55E-07
   0     12    11.673    14.240    0.39E-04    0.74E-05    0.11E-06
   1     11    11.673     4.828    0.65E-05    0.14E-04    0.51E-07
   1     11    11.673     3.934    0.16E-04    0.58E-04    0.38E-06
   2     11    11.673    87.714    0.23E-03    0.16E-03    0.84E-06
   2     11    11.673    59.874    0.22E-03    0.15E-03    0.81E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 15.12
 optimisation between [QCUT,QGAM] = [ 11.64, 23.28] = [ 37.95,151.78] Ry 
 Optimized for a Real-space Cutoff    1.49 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   1     10    11.641     4.216    0.17E-04    0.40E-04    0.50E-07
   1     10    11.641     5.422    0.66E-04    0.10E-03    0.13E-06
   2      9    11.641    72.084    0.68E-04    0.13E-03    0.50E-06
   2      9    11.641    65.965    0.66E-04    0.13E-03    0.50E-06
   0     10    11.641    41.531    0.10E-03    0.87E-04    0.31E-06
   0     10    11.641    16.290    0.75E-04    0.66E-04    0.24E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 24.76
 optimisation between [QCUT,QGAM] = [ 11.64, 23.27] = [ 37.91,151.63] Ry 
 Optimized for a Real-space Cutoff    1.14 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    11.635    20.381    0.10E-03    0.33E-03    0.24E-06
   0      8    11.635    15.268    0.11E-03    0.35E-03    0.26E-06
   1      7    11.635     5.964    0.24E-03    0.31E-03    0.30E-06
   1      7    11.635     5.382    0.22E-03    0.25E-03    0.26E-06
  PAW_PBE Ba_sv 06Sep2000               :
 energy of atom  1       EATOM= -700.8560
 kinetic energy error for atom=    0.0005 (will be added to EATOM!!)
  PAW_PBE Ti_pv 07Sep2000               :
 energy of atom  2       EATOM=-1042.5995
 kinetic energy error for atom=    0.0019 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  3       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Ba1 Ti1 O3                              
  positions in direct lattice
  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
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.011-   3 2.84   4 2.84   3 2.84   4 2.84   5 2.84   5 2.84   5 2.84   5 2.84
                             3 2.91   4 2.91   4 2.91   3 2.91   2 3.49   2 3.49   2 3.49   2 3.49
   2  0.500  0.500  0.519-   5 1.93   4 2.01   3 2.01   4 2.01   3 2.01   5 2.18   1 3.49   1 3.49
                             1 3.49   1 3.49   1 3.53   1 3.53   1 3.53   1 3.53
   3  0.000  0.500  0.498-   2 2.01   2 2.01   1 2.84   1 2.84   1 2.91   1 2.91
   4  0.500  0.000  0.498-   2 2.01   2 2.01   1 2.84   1 2.84   1 2.91   1 2.91
   5  0.500  0.500  0.989-   2 1.93   2 2.18   1 2.84   1 2.84   1 2.84   1 2.84
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =     4.0189660000
 C/A-ratio  =     1.0237070928
  
  Lattice vectors:
  
 A1 = (   4.0189660000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.0189660000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.1142440000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry C_4v.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry C_4v.


Analysis of magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Subroutine MAGSYM returns: Found  8 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of  8 trial space group operations
 (whereof  8 operations were pure point group operations)
 and found also     1 'primitive' translations


The magnetic configuration has the point symmetry C_4v.
 
 
 KPOINTS: pymatgen generated KPOINTS with grid den

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
    2     1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    3     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    4     1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    5    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
    6    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
    7    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    8    -1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     40 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.062500  0.062500  0.062500      8.000000
  0.187500  0.062500  0.062500     16.000000
  0.312500  0.062500  0.062500     16.000000
  0.437500  0.062500  0.062500     16.000000
  0.187500  0.187500  0.062500      8.000000
  0.312500  0.187500  0.062500     16.000000
  0.437500  0.187500  0.062500     16.000000
  0.312500  0.312500  0.062500      8.000000
  0.437500  0.312500  0.062500     16.000000
  0.437500  0.437500  0.062500      8.000000
  0.062500  0.062500  0.187500      8.000000
  0.187500  0.062500  0.187500     16.000000
  0.312500  0.062500  0.187500     16.000000
  0.437500  0.062500  0.187500     16.000000
  0.187500  0.187500  0.187500      8.000000
  0.312500  0.187500  0.187500     16.000000
  0.437500  0.187500  0.187500     16.000000
  0.312500  0.312500  0.187500      8.000000
  0.437500  0.312500  0.187500     16.000000
  0.437500  0.437500  0.187500      8.000000
  0.062500  0.062500  0.312500      8.000000
  0.187500  0.062500  0.312500     16.000000
  0.312500  0.062500  0.312500     16.000000
  0.437500  0.062500  0.312500     16.000000
  0.187500  0.187500  0.312500      8.000000
  0.312500  0.187500  0.312500     16.000000
  0.437500  0.187500  0.312500     16.000000
  0.312500  0.312500  0.312500      8.000000
  0.437500  0.312500  0.312500     16.000000
  0.437500  0.437500  0.312500      8.000000
  0.062500  0.062500  0.437500      8.000000
  0.187500  0.062500  0.437500     16.000000
  0.312500  0.062500  0.437500     16.000000
  0.437500  0.062500  0.437500     16.000000
  0.187500  0.187500  0.437500      8.000000
  0.312500  0.187500  0.437500     16.000000
  0.437500  0.187500  0.437500     16.000000
  0.312500  0.312500  0.437500      8.000000
  0.437500  0.312500  0.437500     16.000000
  0.437500  0.437500  0.437500      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.015551  0.015551  0.015191      8.000000
  0.046654  0.015551  0.015191     16.000000
  0.077756  0.015551  0.015191     16.000000
  0.108859  0.015551  0.015191     16.000000
  0.046654  0.046654  0.015191      8.000000
  0.077756  0.046654  0.015191     16.000000
  0.108859  0.046654  0.015191     16.000000
  0.077756  0.077756  0.015191      8.000000
  0.108859  0.077756  0.015191     16.000000
  0.108859  0.108859  0.015191      8.000000
  0.015551  0.015551  0.045573      8.000000
  0.046654  0.015551  0.045573     16.000000
  0.077756  0.015551  0.045573     16.000000
  0.108859  0.015551  0.045573     16.000000
  0.046654  0.046654  0.045573      8.000000
  0.077756  0.046654  0.045573     16.000000
  0.108859  0.046654  0.045573     16.000000
  0.077756  0.077756  0.045573      8.000000
  0.108859  0.077756  0.045573     16.000000
  0.108859  0.108859  0.045573      8.000000
  0.015551  0.015551  0.075956      8.000000
  0.046654  0.015551  0.075956     16.000000
  0.077756  0.015551  0.075956     16.000000
  0.108859  0.015551  0.075956     16.000000
  0.046654  0.046654  0.075956      8.000000
  0.077756  0.046654  0.075956     16.000000
  0.108859  0.046654  0.075956     16.000000
  0.077756  0.077756  0.075956      8.000000
  0.108859  0.077756  0.075956     16.000000
  0.108859  0.108859  0.075956      8.000000
  0.015551  0.015551  0.106338      8.000000
  0.046654  0.015551  0.106338     16.000000
  0.077756  0.015551  0.106338     16.000000
  0.108859  0.015551  0.106338     16.000000
  0.046654  0.046654  0.106338      8.000000
  0.077756  0.046654  0.106338     16.000000
  0.108859  0.046654  0.106338     16.000000
  0.077756  0.077756  0.106338      8.000000
  0.108859  0.077756  0.106338     16.000000
  0.108859  0.108859  0.106338      8.000000
 
 TETIRR: Found    703 inequivalent tetrahedra from     3072
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found    512 k-points in 1st BZ
 the following    512 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.062500  0.062500  0.062500       1 t-inv F
  0.187500  0.062500  0.062500       2 t-inv F
  0.312500  0.062500  0.062500       3 t-inv F
  0.437500  0.062500  0.062500       4 t-inv F
  0.187500  0.187500  0.062500       5 t-inv F
  0.312500  0.187500  0.062500       6 t-inv F
  0.437500  0.187500  0.062500       7 t-inv F
  0.312500  0.312500  0.062500       8 t-inv F
  0.437500  0.312500  0.062500       9 t-inv F
  0.437500  0.437500  0.062500      10 t-inv F
  0.062500  0.062500  0.187500      11 t-inv F
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 -0.187500  0.187500 -0.187500      15 t-inv T
 -0.312500 -0.187500 -0.187500      16 t-inv T
  0.187500 -0.312500 -0.187500      16 t-inv T
  0.312500  0.187500 -0.187500      16 t-inv T
 -0.187500  0.312500 -0.187500      16 t-inv T
 -0.312500  0.187500 -0.187500      16 t-inv T
  0.187500  0.312500 -0.187500      16 t-inv T
  0.312500 -0.187500 -0.187500      16 t-inv T
 -0.187500 -0.312500 -0.187500      16 t-inv T
 -0.437500 -0.187500 -0.187500      17 t-inv T
  0.187500 -0.437500 -0.187500      17 t-inv T
  0.437500  0.187500 -0.187500      17 t-inv T
 -0.187500  0.437500 -0.187500      17 t-inv T
 -0.437500  0.187500 -0.187500      17 t-inv T
  0.187500  0.437500 -0.187500      17 t-inv T
  0.437500 -0.187500 -0.187500      17 t-inv T
 -0.187500 -0.437500 -0.187500      17 t-inv T
 -0.312500 -0.312500 -0.187500      18 t-inv T
  0.312500 -0.312500 -0.187500      18 t-inv T
  0.312500  0.312500 -0.187500      18 t-inv T
 -0.312500  0.312500 -0.187500      18 t-inv T
 -0.437500 -0.312500 -0.187500      19 t-inv T
  0.312500 -0.437500 -0.187500      19 t-inv T
  0.437500  0.312500 -0.187500      19 t-inv T
 -0.312500  0.437500 -0.187500      19 t-inv T
 -0.437500  0.312500 -0.187500      19 t-inv T
  0.312500  0.437500 -0.187500      19 t-inv T
  0.437500 -0.312500 -0.187500      19 t-inv T
 -0.312500 -0.437500 -0.187500      19 t-inv T
 -0.437500 -0.437500 -0.187500      20 t-inv T
  0.437500 -0.437500 -0.187500      20 t-inv T
  0.437500  0.437500 -0.187500      20 t-inv T
 -0.437500  0.437500 -0.187500      20 t-inv T
 -0.062500 -0.062500 -0.312500      21 t-inv T
  0.062500 -0.062500 -0.312500      21 t-inv T
  0.062500  0.062500 -0.312500      21 t-inv T
 -0.062500  0.062500 -0.312500      21 t-inv T
 -0.187500 -0.062500 -0.312500      22 t-inv T
  0.062500 -0.187500 -0.312500      22 t-inv T
  0.187500  0.062500 -0.312500      22 t-inv T
 -0.062500  0.187500 -0.312500      22 t-inv T
 -0.187500  0.062500 -0.312500      22 t-inv T
  0.062500  0.187500 -0.312500      22 t-inv T
  0.187500 -0.062500 -0.312500      22 t-inv T
 -0.062500 -0.187500 -0.312500      22 t-inv T
 -0.312500 -0.062500 -0.312500      23 t-inv T
  0.062500 -0.312500 -0.312500      23 t-inv T
  0.312500  0.062500 -0.312500      23 t-inv T
 -0.062500  0.312500 -0.312500      23 t-inv T
 -0.312500  0.062500 -0.312500      23 t-inv T
  0.062500  0.312500 -0.312500      23 t-inv T
  0.312500 -0.062500 -0.312500      23 t-inv T
 -0.062500 -0.312500 -0.312500      23 t-inv T
 -0.437500 -0.062500 -0.312500      24 t-inv T
  0.062500 -0.437500 -0.312500      24 t-inv T
  0.437500  0.062500 -0.312500      24 t-inv T
 -0.062500  0.437500 -0.312500      24 t-inv T
 -0.437500  0.062500 -0.312500      24 t-inv T
  0.062500  0.437500 -0.312500      24 t-inv T
  0.437500 -0.062500 -0.312500      24 t-inv T
 -0.062500 -0.437500 -0.312500      24 t-inv T
 -0.187500 -0.187500 -0.312500      25 t-inv T
  0.187500 -0.187500 -0.312500      25 t-inv T
  0.187500  0.187500 -0.312500      25 t-inv T
 -0.187500  0.187500 -0.312500      25 t-inv T
 -0.312500 -0.187500 -0.312500      26 t-inv T
  0.187500 -0.312500 -0.312500      26 t-inv T
  0.312500  0.187500 -0.312500      26 t-inv T
 -0.187500  0.312500 -0.312500      26 t-inv T
 -0.312500  0.187500 -0.312500      26 t-inv T
  0.187500  0.312500 -0.312500      26 t-inv T
  0.312500 -0.187500 -0.312500      26 t-inv T
 -0.187500 -0.312500 -0.312500      26 t-inv T
 -0.437500 -0.187500 -0.312500      27 t-inv T
  0.187500 -0.437500 -0.312500      27 t-inv T
  0.437500  0.187500 -0.312500      27 t-inv T
 -0.187500  0.437500 -0.312500      27 t-inv T
 -0.437500  0.187500 -0.312500      27 t-inv T
  0.187500  0.437500 -0.312500      27 t-inv T
  0.437500 -0.187500 -0.312500      27 t-inv T
 -0.187500 -0.437500 -0.312500      27 t-inv T
 -0.312500 -0.312500 -0.312500      28 t-inv T
  0.312500 -0.312500 -0.312500      28 t-inv T
  0.312500  0.312500 -0.312500      28 t-inv T
 -0.312500  0.312500 -0.312500      28 t-inv T
 -0.437500 -0.312500 -0.312500      29 t-inv T
  0.312500 -0.437500 -0.312500      29 t-inv T
  0.437500  0.312500 -0.312500      29 t-inv T
 -0.312500  0.437500 -0.312500      29 t-inv T
 -0.437500  0.312500 -0.312500      29 t-inv T
  0.312500  0.437500 -0.312500      29 t-inv T
  0.437500 -0.312500 -0.312500      29 t-inv T
 -0.312500 -0.437500 -0.312500      29 t-inv T
 -0.437500 -0.437500 -0.312500      30 t-inv T
  0.437500 -0.437500 -0.312500      30 t-inv T
  0.437500  0.437500 -0.312500      30 t-inv T
 -0.437500  0.437500 -0.312500      30 t-inv T
 -0.062500 -0.062500 -0.437500      31 t-inv T
  0.062500 -0.062500 -0.437500      31 t-inv T
  0.062500  0.062500 -0.437500      31 t-inv T
 -0.062500  0.062500 -0.437500      31 t-inv T
 -0.187500 -0.062500 -0.437500      32 t-inv T
  0.062500 -0.187500 -0.437500      32 t-inv T
  0.187500  0.062500 -0.437500      32 t-inv T
 -0.062500  0.187500 -0.437500      32 t-inv T
 -0.187500  0.062500 -0.437500      32 t-inv T
  0.062500  0.187500 -0.437500      32 t-inv T
  0.187500 -0.062500 -0.437500      32 t-inv T
 -0.062500 -0.187500 -0.437500      32 t-inv T
 -0.312500 -0.062500 -0.437500      33 t-inv T
  0.062500 -0.312500 -0.437500      33 t-inv T
  0.312500  0.062500 -0.437500      33 t-inv T
 -0.062500  0.312500 -0.437500      33 t-inv T
 -0.312500  0.062500 -0.437500      33 t-inv T
  0.062500  0.312500 -0.437500      33 t-inv T
  0.312500 -0.062500 -0.437500      33 t-inv T
 -0.062500 -0.312500 -0.437500      33 t-inv T
 -0.437500 -0.062500 -0.437500      34 t-inv T
  0.062500 -0.437500 -0.437500      34 t-inv T
  0.437500  0.062500 -0.437500      34 t-inv T
 -0.062500  0.437500 -0.437500      34 t-inv T
 -0.437500  0.062500 -0.437500      34 t-inv T
  0.062500  0.437500 -0.437500      34 t-inv T
  0.437500 -0.062500 -0.437500      34 t-inv T
 -0.062500 -0.437500 -0.437500      34 t-inv T
 -0.187500 -0.187500 -0.437500      35 t-inv T
  0.187500 -0.187500 -0.437500      35 t-inv T
  0.187500  0.187500 -0.437500      35 t-inv T
 -0.187500  0.187500 -0.437500      35 t-inv T
 -0.312500 -0.187500 -0.437500      36 t-inv T
  0.187500 -0.312500 -0.437500      36 t-inv T
  0.312500  0.187500 -0.437500      36 t-inv T
 -0.187500  0.312500 -0.437500      36 t-inv T
 -0.312500  0.187500 -0.437500      36 t-inv T
  0.187500  0.312500 -0.437500      36 t-inv T
  0.312500 -0.187500 -0.437500      36 t-inv T
 -0.187500 -0.312500 -0.437500      36 t-inv T
 -0.437500 -0.187500 -0.437500      37 t-inv T
  0.187500 -0.437500 -0.437500      37 t-inv T
  0.437500  0.187500 -0.437500      37 t-inv T
 -0.187500  0.437500 -0.437500      37 t-inv T
 -0.437500  0.187500 -0.437500      37 t-inv T
  0.187500  0.437500 -0.437500      37 t-inv T
  0.437500 -0.187500 -0.437500      37 t-inv T
 -0.187500 -0.437500 -0.437500      37 t-inv T
 -0.312500 -0.312500 -0.437500      38 t-inv T
  0.312500 -0.312500 -0.437500      38 t-inv T
  0.312500  0.312500 -0.437500      38 t-inv T
 -0.312500  0.312500 -0.437500      38 t-inv T
 -0.437500 -0.312500 -0.437500      39 t-inv T
  0.312500 -0.437500 -0.437500      39 t-inv T
  0.437500  0.312500 -0.437500      39 t-inv T
 -0.312500  0.437500 -0.437500      39 t-inv T
 -0.437500  0.312500 -0.437500      39 t-inv T
  0.312500  0.437500 -0.437500      39 t-inv T
  0.437500 -0.312500 -0.437500      39 t-inv T
 -0.312500 -0.437500 -0.437500      39 t-inv T
 -0.437500 -0.437500 -0.437500      40 t-inv T
  0.437500 -0.437500 -0.437500      40 t-inv T
  0.437500  0.437500 -0.437500      40 t-inv T
 -0.437500  0.437500 -0.437500      40 t-inv T


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




 Dimension of arrays:
   k-points           NKPTS =     40   k-points in BZ     NKDIM =     40   number of bands    NBANDS=     24
   number of dos      NEDOS =    301   number of ions     NIONS =      5
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  28800
   max r-space proj   IRMAX =   8597   max aug-charges    IRDMAX=  27325
   dimension x,y,z NGX =    30 NGY =   30 NGZ =   32
   dimension x,y,z NGXF=    60 NGYF=   60 NGZF=   64
   support grid    NGXF=    60 NGYF=   60 NGZF=   64
   ions per type =               1   1   3
 NGX,Y,Z   is equivalent  to a cutoff of  12.41, 12.41, 12.93 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.82, 24.82, 25.86 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    30 NGY =   30 NGZ =   31
 SYSTEM =  unknown system                          
 POSCAR =  Ba1 Ti1 O3                              

 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.   7.47  7.47  7.65*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.3E-03   stopping-criterion for ELM
   LREAL  =      T    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   =   -0.00025  -0.00025  -0.00025
 Ionic relaxation
   EDIFFG = 0.3E-02   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   =      3    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    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=  -0.369E-27a.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 = 137.33 47.88 16.00
  Ionic Valenz
   ZVAL   =  10.00 10.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =      38.0000    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 =    -5;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    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 =  0.26E-05  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      13.29        89.69
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.358824  2.567805 25.121824  1.846402
  Thomas-Fermi vector in A             =   2.485624
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      T    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     =    --    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

 PEAD related settings:
   LPEAD      =     T    switch on PEAD
   IPEAD      =     4    finite difference order for dpsi/dk
   LCALCPOL   =     T    calculate macroscopic polarization
   LCALCEPS   =     F    calculate dielectric tensor
   EFIELD_PEAD=    0.0000    0.0000    0.0000
   SKIP_EDOTP =     F
   LRPA       =     F
   SKIP_SCF   =     F


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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after 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            5
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  energy-cutoff  :      520.00
  volume of cell :       66.45
      direct lattice vectors                 reciprocal lattice vectors
     4.018966000  0.000000000  0.000000000     0.248820219  0.000000000  0.000000000
     0.000000000  4.018966000  0.000000000     0.000000000  0.248820219  0.000000000
     0.000000000  0.000000000  4.114244000     0.000000000  0.000000000  0.243058020

  length of vectors
     4.018966000  4.018966000  4.114244000     0.248820219  0.248820219  0.243058020


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :       66.45
      direct lattice vectors                 reciprocal lattice vectors
     4.018966000  0.000000000  0.000000000     0.248820219  0.000000000  0.000000000
     0.000000000  4.018966000  0.000000000     0.000000000  0.248820219  0.000000000
     0.000000000  0.000000000  4.114244000     0.000000000  0.000000000  0.243058020

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: pymatgen generated KPOINTS with grid den
   0.01555126  0.01555126  0.01519113       0.016
   0.04665379  0.01555126  0.01519113       0.031
   0.07775632  0.01555126  0.01519113       0.031
   0.10885885  0.01555126  0.01519113       0.031
   0.04665379  0.04665379  0.01519113       0.016
   0.07775632  0.04665379  0.01519113       0.031
   0.10885885  0.04665379  0.01519113       0.031
   0.07775632  0.07775632  0.01519113       0.016
   0.10885885  0.07775632  0.01519113       0.031
   0.10885885  0.10885885  0.01519113       0.016
   0.01555126  0.01555126  0.04557338       0.016
   0.04665379  0.01555126  0.04557338       0.031
   0.07775632  0.01555126  0.04557338       0.031
   0.10885885  0.01555126  0.04557338       0.031
   0.04665379  0.04665379  0.04557338       0.016
   0.07775632  0.04665379  0.04557338       0.031
   0.10885885  0.04665379  0.04557338       0.031
   0.07775632  0.07775632  0.04557338       0.016
   0.10885885  0.07775632  0.04557338       0.031
   0.10885885  0.10885885  0.04557338       0.016
   0.01555126  0.01555126  0.07595563       0.016
   0.04665379  0.01555126  0.07595563       0.031
   0.07775632  0.01555126  0.07595563       0.031
   0.10885885  0.01555126  0.07595563       0.031
   0.04665379  0.04665379  0.07595563       0.016
   0.07775632  0.04665379  0.07595563       0.031
   0.10885885  0.04665379  0.07595563       0.031
   0.07775632  0.07775632  0.07595563       0.016
   0.10885885  0.07775632  0.07595563       0.031
   0.10885885  0.10885885  0.07595563       0.016
   0.01555126  0.01555126  0.10633788       0.016
   0.04665379  0.01555126  0.10633788       0.031
   0.07775632  0.01555126  0.10633788       0.031
   0.10885885  0.01555126  0.10633788       0.031
   0.04665379  0.04665379  0.10633788       0.016
   0.07775632  0.04665379  0.10633788       0.031
   0.10885885  0.04665379  0.10633788       0.031
   0.07775632  0.07775632  0.10633788       0.016
   0.10885885  0.07775632  0.10633788       0.031
   0.10885885  0.10885885  0.10633788       0.016
 
 k-points in reciprocal lattice and weights: pymatgen generated KPOINTS with grid den
   0.06250000  0.06250000  0.06250000       0.016
   0.18750000  0.06250000  0.06250000       0.031
   0.31250000  0.06250000  0.06250000       0.031
   0.43750000  0.06250000  0.06250000       0.031
   0.18750000  0.18750000  0.06250000       0.016
   0.31250000  0.18750000  0.06250000       0.031
   0.43750000  0.18750000  0.06250000       0.031
   0.31250000  0.31250000  0.06250000       0.016
   0.43750000  0.31250000  0.06250000       0.031
   0.43750000  0.43750000  0.06250000       0.016
   0.06250000  0.06250000  0.18750000       0.016
   0.18750000  0.06250000  0.18750000       0.031
   0.31250000  0.06250000  0.18750000       0.031
   0.43750000  0.06250000  0.18750000       0.031
   0.18750000  0.18750000  0.18750000       0.016
   0.31250000  0.18750000  0.18750000       0.031
   0.43750000  0.18750000  0.18750000       0.031
   0.31250000  0.31250000  0.18750000       0.016
   0.43750000  0.31250000  0.18750000       0.031
   0.43750000  0.43750000  0.18750000       0.016
   0.06250000  0.06250000  0.31250000       0.016
   0.18750000  0.06250000  0.31250000       0.031
   0.31250000  0.06250000  0.31250000       0.031
   0.43750000  0.06250000  0.31250000       0.031
   0.18750000  0.18750000  0.31250000       0.016
   0.31250000  0.18750000  0.31250000       0.031
   0.43750000  0.18750000  0.31250000       0.031
   0.31250000  0.31250000  0.31250000       0.016
   0.43750000  0.31250000  0.31250000       0.031
   0.43750000  0.43750000  0.31250000       0.016
   0.06250000  0.06250000  0.43750000       0.016
   0.18750000  0.06250000  0.43750000       0.031
   0.31250000  0.06250000  0.43750000       0.031
   0.43750000  0.06250000  0.43750000       0.031
   0.18750000  0.18750000  0.43750000       0.016
   0.31250000  0.18750000  0.43750000       0.031
   0.43750000  0.18750000  0.43750000       0.031
   0.31250000  0.31250000  0.43750000       0.016
   0.43750000  0.31250000  0.43750000       0.031
   0.43750000  0.43750000  0.43750000       0.016
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.01056600
   0.50000000  0.50000000  0.51882300
   0.00000000  0.50000000  0.49801000
   0.50000000  0.00000000  0.49801000
   0.50000000  0.50000000  0.98859100
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.04347110
   2.00948300  2.00948300  2.13456441
   0.00000000  2.00948300  2.04893465
   2.00948300  0.00000000  2.04893465
   2.00948300  2.00948300  4.06730459
 


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


 k-point  1 :   0.0625 0.0625 0.0625  plane waves:    1808
 k-point  2 :   0.1875 0.0625 0.0625  plane waves:    1798
 k-point  3 :   0.3125 0.0625 0.0625  plane waves:    1792
 k-point  4 :   0.4375 0.0625 0.0625  plane waves:    1790
 k-point  5 :   0.1875 0.1875 0.0625  plane waves:    1792
 k-point  6 :   0.3125 0.1875 0.0625  plane waves:    1795
 k-point  7 :   0.4375 0.1875 0.0625  plane waves:    1792
 k-point  8 :   0.3125 0.3125 0.0625  plane waves:    1797
 k-point  9 :   0.4375 0.3125 0.0625  plane waves:    1787
 k-point 10 :   0.4375 0.4375 0.0625  plane waves:    1778
 k-point 11 :   0.0625 0.0625 0.1875  plane waves:    1805
 k-point 12 :   0.1875 0.0625 0.1875  plane waves:    1794
 k-point 13 :   0.3125 0.0625 0.1875  plane waves:    1794
 k-point 14 :   0.4375 0.0625 0.1875  plane waves:    1784
 k-point 15 :   0.1875 0.1875 0.1875  plane waves:    1791
 k-point 16 :   0.3125 0.1875 0.1875  plane waves:    1797
 k-point 17 :   0.4375 0.1875 0.1875  plane waves:    1780
 k-point 18 :   0.3125 0.3125 0.1875  plane waves:    1796
 k-point 19 :   0.4375 0.3125 0.1875  plane waves:    1778
 k-point 20 :   0.4375 0.4375 0.1875  plane waves:    1782
 k-point 21 :   0.0625 0.0625 0.3125  plane waves:    1796
 k-point 22 :   0.1875 0.0625 0.3125  plane waves:    1793
 k-point 23 :   0.3125 0.0625 0.3125  plane waves:    1792
 k-point 24 :   0.4375 0.0625 0.3125  plane waves:    1785
 k-point 25 :   0.1875 0.1875 0.3125  plane waves:    1790
 k-point 26 :   0.3125 0.1875 0.3125  plane waves:    1788
 k-point 27 :   0.4375 0.1875 0.3125  plane waves:    1780
 k-point 28 :   0.3125 0.3125 0.3125  plane waves:    1785
 k-point 29 :   0.4375 0.3125 0.3125  plane waves:    1784
 k-point 30 :   0.4375 0.4375 0.3125  plane waves:    1782
 k-point 31 :   0.0625 0.0625 0.4375  plane waves:    1794
 k-point 32 :   0.1875 0.0625 0.4375  plane waves:    1798
 k-point 33 :   0.3125 0.0625 0.4375  plane waves:    1796
 k-point 34 :   0.4375 0.0625 0.4375  plane waves:    1770
 k-point 35 :   0.1875 0.1875 0.4375  plane waves:    1784
 k-point 36 :   0.3125 0.1875 0.4375  plane waves:    1787
 k-point 37 :   0.4375 0.1875 0.4375  plane waves:    1785
 k-point 38 :   0.3125 0.3125 0.4375  plane waves:    1780
 k-point 39 :   0.4375 0.3125 0.4375  plane waves:    1791
 k-point 40 :   0.4375 0.4375 0.4375  plane waves:    1798

 maximum and minimum number of plane-waves per node :      1808     1770

 maximum number of plane-waves:      1808
 maximum index in each direction: 
   IXMAX=    7   IYMAX=    7   IZMAX=    7
   IXMIN=   -7   IYMIN=   -7   IZMIN=   -8

 NGX is ok and might be reduce to  30
 NGY is ok and might be reduce to  30
 NGZ is ok and might be reduce to  32

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


 total amount of memory used by VASP on root node    47128. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       3518. kBytes
   fftplans  :       1162. kBytes
   grid      :       5105. kBytes
   one-center:        155. kBytes
   wavefun   :       7188. kBytes
 
     INWAV:  cpu time    0.25: real time    0.25
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 15   NGZ = 15
  (NGX  = 60   NGY  = 60   NGZ  = 64)
  gives a total of   3375 points

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


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


 Maximum index for non-local projection operator         8310
 Maximum index for augmentation-charges         3859 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.438
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.09: real time    0.09
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    8.86: real time    8.86
 BZINTS: Fermi energy:  2.937364; 38.000000 electrons
         Band energy:-331.448683;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    0.46: real time    0.46
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    9.44: real time    9.44

 eigenvalue-minimisations  :  5704
 total energy-change (2. order) :-0.3990573E+02  (-0.9779188E-03)
 number of electron      37.9999985 magnetization      -0.0000000
 augmentation part        4.8112664 magnetization      -0.0000091

 Broyden mixing:
  rms(total) = 0.29384E-01    rms(broyden)= 0.29379E-01
  rms(prec ) = 0.68571E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       252.14934681
  Ewald energy   TEWEN  =     -2493.57441055
  -Hartree energ DENC   =      -644.74437829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.50514033
  PAW double counting   =      3575.08121964    -3584.40097983
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -331.44868346
  atomic energy  EATOM  =      3040.52701931
  ---------------------------------------------------
  free energy    TOTEN  =       -39.90572604 eV

  energy without entropy =      -39.90572604  energy(sigma->0) =      -39.90572604


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




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


    POTLOK:  cpu time    0.09: real time    0.09
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    8.96: real time    8.96
 BZINTS: Fermi energy:  2.999750; 38.000000 electrons
         Band energy:-331.393284;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    0.46: real time    0.46
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    9.54: real time    9.54

 eigenvalue-minimisations  :  5792
 total energy-change (2. order) : 0.7918475E-03  (-0.1580328E-02)
 number of electron      37.9999984 magnetization      -0.0000000
 augmentation part        4.8011376 magnetization      -0.0000044

 Broyden mixing:
  rms(total) = 0.21243E-01    rms(broyden)= 0.21235E-01
  rms(prec ) = 0.47829E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5816
  0.5816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       252.14934681
  Ewald energy   TEWEN  =     -2493.57441055
  -Hartree energ DENC   =      -644.81374659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.49542614
  PAW double counting   =      3573.76594918    -3583.06123462
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -331.39328387
  atomic energy  EATOM  =      3040.52701931
  ---------------------------------------------------
  free energy    TOTEN  =       -39.90493420 eV

  energy without entropy =      -39.90493420  energy(sigma->0) =      -39.90493420


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




----------------------------------------- Iteration    1(   3)  ---------------------------------------


    POTLOK:  cpu time    0.09: real time    0.09
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    7.84: real time    7.85
 BZINTS: Fermi energy:  2.973441; 38.000000 electrons
         Band energy:-331.370803;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    0.46: real time    0.46
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    8.43: real time    8.44

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) : 0.6343918E-03  (-0.2348002E-03)
 number of electron      37.9999984 magnetization      -0.0000000
 augmentation part        4.8063327 magnetization      -0.0000034

 Broyden mixing:
  rms(total) = 0.36792E-02    rms(broyden)= 0.36762E-02
  rms(prec ) = 0.73676E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5466
  0.5693  0.5239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       252.14934681
  Ewald energy   TEWEN  =     -2493.57441055
  -Hartree energ DENC   =      -644.82892971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.50315889
  PAW double counting   =      3574.32433108    -3583.63401228
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -331.37080336
  atomic energy  EATOM  =      3040.52701931
  ---------------------------------------------------
  free energy    TOTEN  =       -39.90429981 eV

  energy without entropy =      -39.90429981  energy(sigma->0) =      -39.90429981


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




----------------------------------------- Iteration    1(   4)  ---------------------------------------


    POTLOK:  cpu time    0.09: real time    0.09
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    4.53: real time    4.53
 BZINTS: Fermi energy:  2.975678; 38.000000 electrons
         Band energy:-331.354489;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    4.65: real time    4.65

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) : 0.4570177E-05  (-0.1762749E-04)
 number of electron      37.9999984 magnetization      -0.0000000
 augmentation part        4.8063327 magnetization      -0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       252.14934681
  Ewald energy   TEWEN  =     -2493.57441055
  -Hartree energ DENC   =      -644.84648999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.50351039
  PAW double counting   =      3574.13799547    -3583.44677766
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -331.35448902
  atomic energy  EATOM  =      3040.52701931
  ---------------------------------------------------
  free energy    TOTEN  =       -39.90429524 eV

  energy without entropy =      -39.90429524  energy(sigma->0) =      -39.90429524


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




 average (electrostatic) potential at core
  the test charge radii are     1.2192  1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -33.9074       2 -54.2481       3 -70.5770       4 -70.5770       5 -70.5891
 
 
 
 E-fermi :   2.9757     XC(G=0): -11.0414     alpha+bet :-13.3818


 spin component 1

 k-point     1 :       0.0625    0.0625    0.0625
  band No.  band energies     occupation 
      1     -30.0531      1.00000
      2     -30.0288      1.00000
      3     -30.0287      1.00000
      4     -21.9821      1.00000
      5     -13.9008      1.00000
      6     -13.2159      1.00000
      7     -13.1994      1.00000
      8      -7.1769      1.00000
      9      -7.1396      1.00000
     10      -7.0867      1.00000
     11       0.4616      1.00000
     12       0.5618      1.00000
     13       0.5847      1.00000
     14       1.6221      1.00000
     15       1.6350      1.00000
     16       1.8915      1.00000
     17       2.3481      1.00000
     18       2.5994      1.00000
     19       2.6020      1.00000
     20       4.8122      0.00000
     21       4.9103      0.00000
     22       4.9292      0.00000
     23       6.8453      0.00000
     24       6.9108      0.00000

 k-point     2 :       0.1875    0.0625    0.0625
  band No.  band energies     occupation 
      1     -30.0526      1.00000
      2     -30.0416      1.00000
      3     -30.0283      1.00000
      4     -21.9550      1.00000
      5     -13.8971      1.00000
      6     -13.1937      1.00000
      7     -13.1908      1.00000
      8      -7.1521      1.00000
      9      -7.1169      1.00000
     10      -6.9871      1.00000
     11       0.0555      1.00000
     12       0.4478      1.00000
     13       0.5151      1.00000
     14       1.2505      1.00000
     15       1.3459      1.00000
     16       1.8099      1.00000
     17       1.9006      1.00000
     18       2.3845      1.00000
     19       2.4455      1.00000
     20       4.9368      0.00000
     21       5.2923      0.00000
     22       5.3135      0.00000
     23       6.8584      0.00000
     24       7.5683      0.00000

 k-point     3 :       0.3125    0.0625    0.0625
  band No.  band energies     occupation 
      1     -30.0597      1.00000
      2     -30.0519      1.00000
      3     -30.0275      1.00000
      4     -21.9159      1.00000
      5     -13.9482      1.00000
      6     -13.1794      1.00000
      7     -13.0945      1.00000
      8      -7.0983      1.00000
      9      -7.0536      1.00000
     10      -6.8964      1.00000
     11      -0.5516      1.00000
     12       0.2941      1.00000
     13       0.3863      1.00000
     14       0.8972      1.00000
     15       0.9740      1.00000
     16       1.5724      1.00000
     17       1.6078      1.00000
     18       2.0984      1.00000
     19       2.2530      1.00000
     20       4.9846      0.00000
     21       5.8720      0.00000
     22       5.8884      0.00000
     23       6.8540      0.00000
     24       8.2291      0.00000

 k-point     4 :       0.4375    0.0625    0.0625
  band No.  band energies     occupation 
      1     -30.0725      1.00000
      2     -30.0514      1.00000
      3     -30.0270      1.00000
      4     -21.8879      1.00000
      5     -14.0104      1.00000
      6     -13.1688      1.00000
      7     -12.9924      1.00000
      8      -7.0594      1.00000
      9      -6.9863      1.00000
     10      -6.8560      1.00000
     11      -0.9721      1.00000
     12       0.1873      1.00000
     13       0.2755      1.00000
     14       0.5766      1.00000
     15       0.8194      1.00000
     16       1.4465      1.00000
     17       1.5205      1.00000
     18       1.8901      1.00000
     19       2.1285      1.00000
     20       5.0191      0.00000
     21       6.2672      0.00000
     22       6.2794      0.00000
     23       6.8419      0.00000
     24       8.5860      0.00000

 k-point     5 :       0.1875    0.1875    0.0625
  band No.  band energies     occupation 
      1     -30.0521      1.00000
      2     -30.0413      1.00000
      3     -30.0408      1.00000
      4     -21.9302      1.00000
      5     -13.8540      1.00000
      6     -13.1974      1.00000
      7     -13.1722      1.00000
      8      -7.1790      1.00000
      9      -7.1238      1.00000
     10      -6.8955      1.00000
     11      -0.1681      1.00000
     12       0.2285      1.00000
     13       0.4218      1.00000
     14       0.8585      1.00000
     15       1.1076      1.00000
     16       1.4542      1.00000
     17       1.9733      1.00000
     18       2.2610      1.00000
     19       2.4152      1.00000
     20       5.2464      0.00000
     21       5.3995      0.00000
     22       5.5579      0.00000
     23       7.1306      0.00000
     24       8.0134      0.00000

 k-point     6 :       0.3125    0.1875    0.0625
  band No.  band energies     occupation 
      1     -30.0591      1.00000
      2     -30.0514      1.00000
      3     -30.0402      1.00000
      4     -21.8946      1.00000
      5     -13.8484      1.00000
      6     -13.1677      1.00000
      7     -13.1171      1.00000
      8      -7.1707      1.00000
      9      -7.0785      1.00000
     10      -6.8718      1.00000
     11      -0.6344      1.00000
     12       0.0052      1.00000
     13       0.2758      1.00000
     14       0.4262      1.00000
     15       0.8356      1.00000
     16       1.3096      1.00000
     17       1.8857      1.00000
     18       2.0510      1.00000
     19       2.3364      1.00000
     20       5.3485      0.00000
     21       5.8949      0.00000
     22       5.9943      0.00000
     23       7.1970      0.00000
     24       8.6608      0.00000

 k-point     7 :       0.4375    0.1875    0.0625
  band No.  band energies     occupation 
      1     -30.0717      1.00000
      2     -30.0509      1.00000
      3     -30.0397      1.00000
      4     -21.8691      1.00000
      5     -13.8788      1.00000
      6     -13.1468      1.00000
      7     -13.0365      1.00000
      8      -7.1300      1.00000
      9      -7.0142      1.00000
     10      -6.9250      1.00000
     11      -1.0157      1.00000
     12      -0.1010      1.00000
     13       0.0708      1.00000
     14       0.2265      1.00000
     15       0.7024      1.00000
     16       1.4206      1.00000
     17       1.6434      1.00000
     18       1.9780      1.00000
     19       2.2181      1.00000
     20       5.3815      0.00000
     21       6.2850      0.00000
     22       6.3341      0.00000
     23       7.1952      0.00000
     24       9.0350      0.00000

 k-point     8 :       0.3125    0.3125    0.0625
  band No.  band energies     occupation 
      1     -30.0584      1.00000
      2     -30.0578      1.00000
      3     -30.0507      1.00000
      4     -21.8641      1.00000
      5     -13.7294      1.00000
      6     -13.1695      1.00000
      7     -13.1021      1.00000
      8      -7.2359      1.00000
      9      -7.0801      1.00000
     10      -6.9030      1.00000
     11      -0.8207      1.00000
     12      -0.3749      1.00000
     13      -0.2508      1.00000
     14       0.3333      1.00000
     15       0.6109      1.00000
     16       1.2564      1.00000
     17       1.7954      1.00000
     18       2.0359      1.00000
     19       2.5811      1.00000
     20       5.8345      0.00000
     21       5.9766      0.00000
     22       6.2534      0.00000
     23       7.3462      0.00000
     24       9.3279      0.00000

 k-point     9 :       0.4375    0.3125    0.0625
  band No.  band energies     occupation 
      1     -30.0706      1.00000
      2     -30.0574      1.00000
      3     -30.0502      1.00000
      4     -21.8423      1.00000
      5     -13.6768      1.00000
      6     -13.1363      1.00000
      7     -13.0889      1.00000
      8      -7.2277      1.00000
      9      -7.1329      1.00000
     10      -6.9236      1.00000
     11      -1.0945      1.00000
     12      -0.6142      1.00000
     13      -0.4813      1.00000
     14       0.2491      1.00000
     15       0.4910      1.00000
     16       1.2982      1.00000
     17       1.7883      1.00000
     18       1.9803      1.00000
     19       2.6674      1.00000
     20       5.9163      0.00000
     21       6.2995      0.00000
     22       6.5049      0.00000
     23       7.3654      0.00000
     24       9.7491      0.00000

 k-point    10 :       0.4375    0.4375    0.0625
  band No.  band energies     occupation 
      1     -30.0699      1.00000
      2     -30.0698      1.00000
      3     -30.0497      1.00000
      4     -21.8231      1.00000
      5     -13.5153      1.00000
      6     -13.1484      1.00000
      7     -13.1211      1.00000
      8      -7.2756      1.00000
      9      -7.2423      1.00000
     10      -6.9035      1.00000
     11      -1.2461      1.00000
     12      -0.8991      1.00000
     13      -0.7955      1.00000
     14       0.2762      1.00000
     15       0.3147      1.00000
     16       1.1382      1.00000
     17       1.9987      1.00000
     18       2.0903      1.00000
     19       2.8670      1.00000
     20       6.2926      0.00000
     21       6.3185      0.00000
     22       6.6880      0.00000
     23       7.3819      0.00000
     24      10.2372      0.00000

 k-point    11 :       0.0625    0.0625    0.1875
  band No.  band energies     occupation 
      1     -30.0628      1.00000
      2     -30.0284      1.00000
      3     -30.0283      1.00000
      4     -21.9592      1.00000
      5     -13.9204      1.00000
      6     -13.2072      1.00000
      7     -13.1746      1.00000
      8      -7.1304      1.00000
      9      -7.1137      1.00000
     10      -7.0020      1.00000
     11       0.0715      1.00000
     12       0.4715      1.00000
     13       0.5108      1.00000
     14       1.3031      1.00000
     15       1.3782      1.00000
     16       1.8185      1.00000
     17       1.9295      1.00000
     18       2.4249      1.00000
     19       2.4721      1.00000
     20       4.8472      0.00000
     21       5.3094      0.00000
     22       5.3101      0.00000
     23       6.9097      0.00000
     24       7.4905      0.00000

 k-point    12 :       0.1875    0.0625    0.1875
  band No.  band energies     occupation 
      1     -30.0622      1.00000
      2     -30.0412      1.00000
      3     -30.0279      1.00000
      4     -21.9343      1.00000
      5     -13.8764      1.00000
      6     -13.1999      1.00000
      7     -13.1724      1.00000
      8      -7.1707      1.00000
      9      -7.0959      1.00000
     10      -6.9086      1.00000
     11      -0.1614      1.00000
     12       0.2217      1.00000
     13       0.4637      1.00000
     14       0.8670      1.00000
     15       1.1637      1.00000
     16       1.6006      1.00000
     17       1.9504      1.00000
     18       2.2282      1.00000
     19       2.3571      1.00000
     20       5.2679      0.00000
     21       5.3809      0.00000
     22       5.5250      0.00000
     23       7.2185      0.00000
     24       7.8890      0.00000

 k-point    13 :       0.3125    0.0625    0.1875
  band No.  band energies     occupation 
      1     -30.0615      1.00000
      2     -30.0591      1.00000
      3     -30.0272      1.00000
      4     -21.8985      1.00000
      5     -13.8681      1.00000
      6     -13.1800      1.00000
      7     -13.1161      1.00000
      8      -7.1560      1.00000
      9      -7.0526      1.00000
     10      -6.8695      1.00000
     11      -0.6337      1.00000
     12      -0.0041      1.00000
     13       0.3109      1.00000
     14       0.4806      1.00000
     15       0.8890      1.00000
     16       1.4217      1.00000
     17       1.8594      1.00000
     18       1.9829      1.00000
     19       2.2577      1.00000
     20       5.3596      0.00000
     21       5.9014      0.00000
     22       5.9636      0.00000
     23       7.2760      0.00000
     24       8.5366      0.00000

 k-point    14 :       0.4375    0.0625    0.1875
  band No.  band energies     occupation 
      1     -30.0718      1.00000
      2     -30.0608      1.00000
      3     -30.0267      1.00000
      4     -21.8728      1.00000
      5     -13.8970      1.00000
      6     -13.1612      1.00000
      7     -13.0390      1.00000
      8      -7.1215      1.00000
      9      -6.9880      1.00000
     10      -6.9023      1.00000
     11      -1.0171      1.00000
     12      -0.0875      1.00000
     13       0.0689      1.00000
     14       0.3077      1.00000
     15       0.7569      1.00000
     16       1.4858      1.00000
     17       1.6561      1.00000
     18       1.8863      1.00000
     19       2.1256      1.00000
     20       5.3884      0.00000
     21       6.2774      0.00000
     22       6.3215      0.00000
     23       7.2783      0.00000
     24       8.9055      0.00000

 k-point    15 :       0.1875    0.1875    0.1875
  band No.  band energies     occupation 
      1     -30.0617      1.00000
      2     -30.0408      1.00000
      3     -30.0404      1.00000
      4     -21.9112      1.00000
      5     -13.8088      1.00000
      6     -13.1807      1.00000
      7     -13.1791      1.00000
      8      -7.2071      1.00000
      9      -7.1927      1.00000
     10      -6.8060      1.00000
     11      -0.3747      1.00000
     12       0.1966      1.00000
     13       0.2085      1.00000
     14       0.8359      1.00000
     15       0.8655      1.00000
     16       1.0812      1.00000
     17       2.1451      1.00000
     18       2.2039      1.00000
     19       2.2987      1.00000
     20       5.5190      0.00000
     21       5.5961      0.00000
     22       5.6223      0.00000
     23       7.8361      0.00000
     24       8.0045      0.00000

 k-point    16 :       0.3125    0.1875    0.1875
  band No.  band energies     occupation 
      1     -30.0609      1.00000
      2     -30.0585      1.00000
      3     -30.0398      1.00000
      4     -21.8783      1.00000
      5     -13.7613      1.00000
      6     -13.1527      1.00000
      7     -13.1343      1.00000
      8      -7.2384      1.00000
      9      -7.2084      1.00000
     10      -6.8117      1.00000
     11      -0.7146      1.00000
     12      -0.1403      1.00000
     13       0.1696      1.00000
     14       0.4518      1.00000
     15       0.6165      1.00000
     16       0.9870      1.00000
     17       2.0294      1.00000
     18       2.1760      1.00000
     19       2.2660      1.00000
     20       5.6241      0.00000
     21       6.0037      0.00000
     22       6.0437      0.00000
     23       7.8490      0.00000
     24       8.7361      0.00000

 k-point    17 :       0.4375    0.1875    0.1875
  band No.  band energies     occupation 
      1     -30.0711      1.00000
      2     -30.0603      1.00000
      3     -30.0393      1.00000
      4     -21.8546      1.00000
      5     -13.7650      1.00000
      6     -13.1320      1.00000
      7     -13.0600      1.00000
      8      -7.2635      1.00000
      9      -7.1309      1.00000
     10      -6.9080      1.00000
     11      -1.0462      1.00000
     12      -0.2350      1.00000
     13       0.0703      1.00000
     14       0.1576      1.00000
     15       0.5232      1.00000
     16       1.0855      1.00000
     17       1.9182      1.00000
     18       2.0978      1.00000
     19       2.1857      1.00000
     20       5.6650      0.00000
     21       6.3532      0.00000
     22       6.3718      0.00000
     23       7.8275      0.00000
     24       9.1487      0.00000

 k-point    18 :       0.3125    0.3125    0.1875
  band No.  band energies     occupation 
      1     -30.0603      1.00000
      2     -30.0577      1.00000
      3     -30.0574      1.00000
      4     -21.8493      1.00000
      5     -13.6286      1.00000
      6     -13.1415      1.00000
      7     -13.1088      1.00000
      8      -7.3365      1.00000
      9      -7.2938      1.00000
     10      -6.8844      1.00000
     11      -0.8535      1.00000
     12      -0.3807      1.00000
     13      -0.1974      1.00000
     14       0.2793      1.00000
     15       0.5684      1.00000
     16       0.7539      1.00000
     17       1.9776      1.00000
     18       2.2273      1.00000
     19       2.5430      1.00000
     20       6.0280      0.00000
     21       6.1055      0.00000
     22       6.3082      0.00000
     23       8.1007      0.00000
     24       9.3094      0.00000

 k-point    19 :       0.4375    0.3125    0.1875
  band No.  band energies     occupation 
      1     -30.0702      1.00000
      2     -30.0596      1.00000
      3     -30.0569      1.00000
      4     -21.8286      1.00000
      5     -13.5634      1.00000
      6     -13.1082      1.00000
      7     -13.0822      1.00000
      8      -7.3850      1.00000
      9      -7.3018      1.00000
     10      -7.0086      1.00000
     11      -1.1024      1.00000
     12      -0.5033      1.00000
     13      -0.3924      1.00000
     14       0.1788      1.00000
     15       0.4752      1.00000
     16       0.7986      1.00000
     17       2.0064      1.00000
     18       2.1747      1.00000
     19       2.6550      1.00000
     20       6.1046      0.00000
     21       6.4069      0.00000
     22       6.5554      0.00000
     23       8.1189      0.00000
     24       9.7382      0.00000

 k-point    20 :       0.4375    0.4375    0.1875
  band No.  band energies     occupation 
      1     -30.0695      1.00000
      2     -30.0694      1.00000
      3     -30.0590      1.00000
      4     -21.8101      1.00000
      5     -13.4026      1.00000
      6     -13.1123      1.00000
      7     -13.0914      1.00000
      8      -7.4251      1.00000
      9      -7.4139      1.00000
     10      -7.1224      1.00000
     11      -1.2468      1.00000
     12      -0.7930      1.00000
     13      -0.5338      1.00000
     14       0.2827      1.00000
     15       0.4084      1.00000
     16       0.5866      1.00000
     17       2.1729      1.00000
     18       2.2521      1.00000
     19       2.8793      1.00000
     20       6.4306      0.00000
     21       6.4469      0.00000
     22       6.7416      0.00000
     23       8.1413      0.00000
     24      10.2271      0.00000

 k-point    21 :       0.0625    0.0625    0.3125
  band No.  band energies     occupation 
      1     -30.0764      1.00000
      2     -30.0279      1.00000
      3     -30.0278      1.00000
      4     -21.9264      1.00000
      5     -13.9847      1.00000
      6     -13.1947      1.00000
      7     -13.0941      1.00000
      8      -7.0765      1.00000
      9      -7.0533      1.00000
     10      -6.8956      1.00000
     11      -0.4601      1.00000
     12       0.3178      1.00000
     13       0.3731      1.00000
     14       0.9722      1.00000
     15       1.0399      1.00000
     16       1.6066      1.00000
     17       1.6284      1.00000
     18       2.2456      1.00000
     19       2.3112      1.00000
     20       4.8928      0.00000
     21       5.8114      0.00000
     22       5.8189      0.00000
     23       6.9088      0.00000
     24       8.1788      0.00000

 k-point    22 :       0.1875    0.0625    0.3125
  band No.  band energies     occupation 
      1     -30.0757      1.00000
      2     -30.0406      1.00000
      3     -30.0274      1.00000
      4     -21.9047      1.00000
      5     -13.8869      1.00000
      6     -13.1830      1.00000
      7     -13.1250      1.00000
      8      -7.1485      1.00000
      9      -7.0516      1.00000
     10      -6.8658      1.00000
     11      -0.5575      1.00000
     12       0.0041      1.00000
     13       0.3138      1.00000
     14       0.4783      1.00000
     15       0.9311      1.00000
     16       1.4505      1.00000
     17       1.8993      1.00000
     18       2.0456      1.00000
     19       2.2808      1.00000
     20       5.3457      0.00000
     21       5.8332      0.00000
     22       5.9031      0.00000
     23       7.3179      0.00000
     24       8.5294      0.00000

 k-point    23 :       0.3125    0.0625    0.3125
  band No.  band energies     occupation 
      1     -30.0747      1.00000
      2     -30.0584      1.00000
      3     -30.0267      1.00000
      4     -21.8735      1.00000
      5     -13.7707      1.00000
      6     -13.1906      1.00000
      7     -13.1158      1.00000
      8      -7.1867      1.00000
      9      -7.0598      1.00000
     10      -6.8728      1.00000
     11      -0.7829      1.00000
     12      -0.3847      1.00000
     13      -0.1281      1.00000
     14       0.4042      1.00000
     15       0.6947      1.00000
     16       1.3600      1.00000
     17       1.7459      1.00000
     18       1.9883      1.00000
     19       2.4811      1.00000
     20       5.8262      0.00000
     21       5.9385      0.00000
     22       6.1764      0.00000
     23       7.5104      0.00000
     24       9.1345      0.00000

 k-point    24 :       0.4375    0.0625    0.3125
  band No.  band energies     occupation 
      1     -30.0741      1.00000
      2     -30.0710      1.00000
      3     -30.0262      1.00000
      4     -21.8512      1.00000
      5     -13.7202      1.00000
      6     -13.1697      1.00000
      7     -13.0985      1.00000
      8      -7.1711      1.00000
      9      -7.0962      1.00000
     10      -6.8864      1.00000
     11      -1.0889      1.00000
     12      -0.5660      1.00000
     13      -0.3773      1.00000
     14       0.3399      1.00000
     15       0.5731      1.00000
     16       1.3325      1.00000
     17       1.7437      1.00000
     18       1.9134      1.00000
     19       2.5422      1.00000
     20       5.8622      0.00000
     21       6.2891      0.00000
     22       6.4490      0.00000
     23       7.5558      0.00000
     24       9.5202      0.00000

 k-point    25 :       0.1875    0.1875    0.3125
  band No.  band energies     occupation 
      1     -30.0751      1.00000
      2     -30.0402      1.00000
      3     -30.0399      1.00000
      4     -21.8842      1.00000
      5     -13.7810      1.00000
      6     -13.1568      1.00000
      7     -13.1473      1.00000
      8      -7.2480      1.00000
      9      -7.1778      1.00000
     10      -6.8014      1.00000
     11      -0.6525      1.00000
     12      -0.1022      1.00000
     13       0.1448      1.00000
     14       0.4436      1.00000
     15       0.6888      1.00000
     16       1.0362      1.00000
     17       2.1122      1.00000
     18       2.1674      1.00000
     19       2.2165      1.00000
     20       5.6458      0.00000
     21       5.9450      0.00000
     22       5.9637      0.00000
     23       7.9884      0.00000
     24       8.6232      0.00000

 k-point    26 :       0.3125    0.1875    0.3125
  band No.  band energies     occupation 
      1     -30.0742      1.00000
      2     -30.0578      1.00000
      3     -30.0393      1.00000
      4     -21.8549      1.00000
      5     -13.6504      1.00000
      6     -13.1590      1.00000
      7     -13.1149      1.00000
      8      -7.3156      1.00000
      9      -7.2772      1.00000
     10      -6.8656      1.00000
     11      -0.8209      1.00000
     12      -0.3533      1.00000
     13      -0.1187      1.00000
     14       0.2862      1.00000
     15       0.5830      1.00000
     16       0.7734      1.00000
     17       2.0228      1.00000
     18       2.2274      1.00000
     19       2.4519      1.00000
     20       6.0016      0.00000
     21       6.1007      0.00000
     22       6.2399      0.00000
     23       8.3021      0.00000
     24       9.1212      0.00000

 k-point    27 :       0.4375    0.1875    0.3125
  band No.  band energies     occupation 
      1     -30.0735      1.00000
      2     -30.0703      1.00000
      3     -30.0388      1.00000
      4     -21.8339      1.00000
      5     -13.5876      1.00000
      6     -13.1309      1.00000
      7     -13.0872      1.00000
      8      -7.3480      1.00000
      9      -7.2825      1.00000
     10      -6.9920      1.00000
     11      -1.0964      1.00000
     12      -0.4326      1.00000
     13      -0.3058      1.00000
     14       0.1916      1.00000
     15       0.4779      1.00000
     16       0.7996      1.00000
     17       1.9983      1.00000
     18       2.2076      1.00000
     19       2.5343      1.00000
     20       6.0527      0.00000
     21       6.4133      0.00000
     22       6.5064      0.00000
     23       8.3194      0.00000
     24       9.5390      0.00000

 k-point    28 :       0.3125    0.3125    0.3125
  band No.  band energies     occupation 
      1     -30.0733      1.00000
      2     -30.0571      1.00000
      3     -30.0568      1.00000
      4     -21.8282      1.00000
      5     -13.4864      1.00000
      6     -13.1146      1.00000
      7     -13.1008      1.00000
      8      -7.4769      1.00000
      9      -7.4272      1.00000
     10      -7.0238      1.00000
     11      -0.8870      1.00000
     12      -0.3858      1.00000
     13      -0.3110      1.00000
     14       0.0595      1.00000
     15       0.4792      1.00000
     16       0.5394      1.00000
     17       2.2602      1.00000
     18       2.3676      1.00000
     19       2.5655      1.00000
     20       6.3069      0.00000
     21       6.3279      0.00000
     22       6.3923      0.00000
     23       9.0018      0.00000
     24       9.2664      0.00000

 k-point    29 :       0.4375    0.3125    0.3125
  band No.  band energies     occupation 
      1     -30.0727      1.00000
      2     -30.0694      1.00000
      3     -30.0564      1.00000
      4     -21.8092      1.00000
      5     -13.3887      1.00000
      6     -13.0785      1.00000
      7     -13.0721      1.00000
      8      -7.5483      1.00000
      9      -7.4887      1.00000
     10      -7.2142      1.00000
     11      -1.1324      1.00000
     12      -0.4978      1.00000
     13      -0.2984      1.00000
     14      -0.1034      1.00000
     15       0.4559      1.00000
     16       0.5863      1.00000
     17       2.2703      1.00000
     18       2.4931      1.00000
     19       2.6714      1.00000
     20       6.3781      0.00000
     21       6.5819      0.00000
     22       6.6319      0.00000
     23       8.9862      0.00000
     24       9.7245      0.00000

 k-point    30 :       0.4375    0.4375    0.3125
  band No.  band energies     occupation 
      1     -30.0722      1.00000
      2     -30.0688      1.00000
      3     -30.0688      1.00000
      4     -21.7915      1.00000
      5     -13.2336      1.00000
      6     -13.0594      1.00000
      7     -13.0516      1.00000
      8      -7.6294      1.00000
      9      -7.6255      1.00000
     10      -7.4190      1.00000
     11      -1.2778      1.00000
     12      -0.7888      1.00000
     13      -0.2885      1.00000
     14      -0.0314      1.00000
     15       0.4975      1.00000
     16       0.5007      1.00000
     17       2.4864      1.00000
     18       2.5405      1.00000
     19       2.8986      1.00000
     20       6.6368      0.00000
     21       6.6431      0.00000
     22       6.8210      0.00000
     23       9.0307      0.00000
     24      10.1112      0.00000

 k-point    31 :       0.0625    0.0625    0.4375
  band No.  band energies     occupation 
      1     -30.0860      1.00000
      2     -30.0275      1.00000
      3     -30.0275      1.00000
      4     -21.9029      1.00000
      5     -14.0470      1.00000
      6     -13.1858      1.00000
      7     -13.0140      1.00000
      8      -7.0497      1.00000
      9      -6.9918      1.00000
     10      -6.8287      1.00000
     11      -0.8264      1.00000
     12       0.2149      1.00000
     13       0.2581      1.00000
     14       0.6563      1.00000
     15       0.9067      1.00000
     16       1.4969      1.00000
     17       1.5183      1.00000
     18       2.1135      1.00000
     19       2.2077      1.00000
     20       4.9254      0.00000
     21       6.1501      0.00000
     22       6.1564      0.00000
     23       6.9074      0.00000
     24       8.5743      0.00000

 k-point    32 :       0.1875    0.0625    0.4375
  band No.  band energies     occupation 
      1     -30.0852      1.00000
      2     -30.0401      1.00000
      3     -30.0270      1.00000
      4     -21.8835      1.00000
      5     -13.9185      1.00000
      6     -13.1659      1.00000
      7     -13.0673      1.00000
      8      -7.1234      1.00000
      9      -6.9744      1.00000
     10      -6.8945      1.00000
     11      -0.8759      1.00000
     12      -0.1110      1.00000
     13       0.1326      1.00000
     14       0.2821      1.00000
     15       0.8187      1.00000
     16       1.5090      1.00000
     17       1.7414      1.00000
     18       1.9737      1.00000
     19       2.1725      1.00000
     20       5.3733      0.00000
     21       6.1619      0.00000
     22       6.2011      0.00000
     23       7.3330      0.00000
     24       8.9371      0.00000

 k-point    33 :       0.3125    0.0625    0.4375
  band No.  band energies     occupation 
      1     -30.0841      1.00000
      2     -30.0579      1.00000
      3     -30.0263      1.00000
      4     -21.8557      1.00000
      5     -13.7239      1.00000
      6     -13.1644      1.00000
      7     -13.1235      1.00000
      8      -7.1853      1.00000
      9      -7.0710      1.00000
     10      -6.8908      1.00000
     11      -0.9755      1.00000
     12      -0.6136      1.00000
     13      -0.3730      1.00000
     14       0.3259      1.00000
     15       0.6002      1.00000
     16       1.3760      1.00000
     17       1.7410      1.00000
     18       1.9521      1.00000
     19       2.5682      1.00000
     20       5.9282      0.00000
     21       6.1746      0.00000
     22       6.3863      0.00000
     23       7.5713      0.00000
     24       9.5670      0.00000

 k-point    34 :       0.4375    0.0625    0.4375
  band No.  band energies     occupation 
      1     -30.0834      1.00000
      2     -30.0704      1.00000
      3     -30.0259      1.00000
      4     -21.8358      1.00000
      5     -13.5740      1.00000
      6     -13.1932      1.00000
      7     -13.1413      1.00000
      8      -7.2076      1.00000
      9      -7.1636      1.00000
     10      -6.8732      1.00000
     11      -1.1879      1.00000
     12      -0.8363      1.00000
     13      -0.6768      1.00000
     14       0.3687      1.00000
     15       0.4196      1.00000
     16       1.1672      1.00000
     17       1.9334      1.00000
     18       2.0233      1.00000
     19       2.7338      1.00000
     20       6.1806      0.00000
     21       6.2967      0.00000
     22       6.5891      0.00000
     23       7.6332      0.00000
     24      10.0007      0.00000

 k-point    35 :       0.1875    0.1875    0.4375
  band No.  band energies     occupation 
      1     -30.0845      1.00000
      2     -30.0397      1.00000
      3     -30.0395      1.00000
      4     -21.8648      1.00000
      5     -13.7882      1.00000
      6     -13.1396      1.00000
      7     -13.0939      1.00000
      8      -7.2779      1.00000
      9      -7.0836      1.00000
     10      -6.8885      1.00000
     11      -0.9045      1.00000
     12      -0.2326      1.00000
     13       0.1097      1.00000
     14       0.1196      1.00000
     15       0.6152      1.00000
     16       1.1465      1.00000
     17       2.0040      1.00000
     18       2.0826      1.00000
     19       2.1777      1.00000
     20       5.6863      0.00000
     21       6.2342      0.00000
     22       6.2513      0.00000
     23       7.9720      0.00000
     24       9.0803      0.00000

 k-point    36 :       0.3125    0.1875    0.4375
  band No.  band energies     occupation 
      1     -30.0835      1.00000
      2     -30.0573      1.00000
      3     -30.0389      1.00000
      4     -21.8382      1.00000
      5     -13.5911      1.00000
      6     -13.1363      1.00000
      7     -13.1059      1.00000
      8      -7.3818      1.00000
      9      -7.2351      1.00000
     10      -6.9852      1.00000
     11      -0.9793      1.00000
     12      -0.5056      1.00000
     13      -0.2862      1.00000
     14       0.1632      1.00000
     15       0.5517      1.00000
     16       0.8004      1.00000
     17       2.0548      1.00000
     18       2.1666      1.00000
     19       2.5641      1.00000
     20       6.1261      0.00000
     21       6.2974      0.00000
     22       6.4467      0.00000
     23       8.3680      0.00000
     24       9.5485      0.00000

 k-point    37 :       0.4375    0.1875    0.4375
  band No.  band energies     occupation 
      1     -30.0828      1.00000
      2     -30.0698      1.00000
      3     -30.0384      1.00000
      4     -21.8191      1.00000
      5     -13.4384      1.00000
      6     -13.1518      1.00000
      7     -13.1062      1.00000
      8      -7.3871      1.00000
      9      -7.3392      1.00000
     10      -7.1160      1.00000
     11      -1.1865      1.00000
     12      -0.6915      1.00000
     13      -0.4334      1.00000
     14       0.2595      1.00000
     15       0.4465      1.00000
     16       0.6201      1.00000
     17       2.1483      1.00000
     18       2.2501      1.00000
     19       2.7509      1.00000
     20       6.3290      0.00000
     21       6.4468      0.00000
     22       6.6513      0.00000
     23       8.4231      0.00000
     24       9.9784      0.00000

 k-point    38 :       0.3125    0.3125    0.4375
  band No.  band energies     occupation 
      1     -30.0826      1.00000
      2     -30.0567      1.00000
      3     -30.0564      1.00000
      4     -21.8132      1.00000
      5     -13.3918      1.00000
      6     -13.1102      1.00000
      7     -13.0713      1.00000
      8      -7.5750      1.00000
      9      -7.4291      1.00000
     10      -7.2105      1.00000
     11      -1.0284      1.00000
     12      -0.4727      1.00000
     13      -0.3874      1.00000
     14      -0.0435      1.00000
     15       0.5148      1.00000
     16       0.5322      1.00000
     17       2.3760      1.00000
     18       2.4235      1.00000
     19       2.6393      1.00000
     20       6.4335      0.00000
     21       6.5277      0.00000
     22       6.5361      0.00000
     23       9.2169      0.00000
     24       9.5392      0.00000

 k-point    39 :       0.4375    0.3125    0.4375
  band No.  band energies     occupation 
      1     -30.0820      1.00000
      2     -30.0690      1.00000
      3     -30.0560      1.00000
      4     -21.7953      1.00000
      5     -13.2384      1.00000
      6     -13.0901      1.00000
      7     -13.0552      1.00000
      8      -7.6306      1.00000
      9      -7.5670      1.00000
     10      -7.4297      1.00000
     11      -1.2238      1.00000
     12      -0.6895      1.00000
     13      -0.3987      1.00000
     14       0.0694      1.00000
     15       0.4316      1.00000
     16       0.5427      1.00000
     17       2.4880      1.00000
     18       2.6049      1.00000
     19       2.7857      1.00000
     20       6.5865      0.00000
     21       6.6816      0.00000
     22       6.7411      0.00000
     23       9.2704      0.00000
     24       9.8673      0.00000

 k-point    40 :       0.4375    0.4375    0.4375
  band No.  band energies     occupation 
      1     -30.0814      1.00000
      2     -30.0684      1.00000
      3     -30.0684      1.00000
      4     -21.7783      1.00000
      5     -13.0941      1.00000
      6     -13.0381      1.00000
      7     -13.0207      1.00000
      8      -7.7697      1.00000
      9      -7.7351      1.00000
     10      -7.6441      1.00000
     11      -1.3654      1.00000
     12      -0.7856      1.00000
     13      -0.6528      1.00000
     14       0.3287      1.00000
     15       0.4810      1.00000
     16       0.5356      1.00000
     17       2.7510      1.00000
     18       2.7936      1.00000
     19       2.9059      1.00000
     20       6.7987      0.00000
     21       6.8017      0.00000
     22       6.8805      0.00000
     23       9.4441      0.00000
     24       9.6280      0.00000

 spin component 2

 k-point     1 :       0.0625    0.0625    0.0625
  band No.  band energies     occupation 
      1     -30.0531      1.00000
      2     -30.0288      1.00000
      3     -30.0287      1.00000
      4     -21.9821      1.00000
      5     -13.9008      1.00000
      6     -13.2159      1.00000
      7     -13.1994      1.00000
      8      -7.1769      1.00000
      9      -7.1396      1.00000
     10      -7.0867      1.00000
     11       0.4616      1.00000
     12       0.5618      1.00000
     13       0.5847      1.00000
     14       1.6221      1.00000
     15       1.6350      1.00000
     16       1.8915      1.00000
     17       2.3481      1.00000
     18       2.5994      1.00000
     19       2.6020      1.00000
     20       4.8122      0.00000
     21       4.9103      0.00000
     22       4.9292      0.00000
     23       6.8453      0.00000
     24       6.9108      0.00000

 k-point     2 :       0.1875    0.0625    0.0625
  band No.  band energies     occupation 
      1     -30.0526      1.00000
      2     -30.0416      1.00000
      3     -30.0283      1.00000
      4     -21.9550      1.00000
      5     -13.8971      1.00000
      6     -13.1937      1.00000
      7     -13.1908      1.00000
      8      -7.1521      1.00000
      9      -7.1169      1.00000
     10      -6.9871      1.00000
     11       0.0555      1.00000
     12       0.4478      1.00000
     13       0.5151      1.00000
     14       1.2505      1.00000
     15       1.3459      1.00000
     16       1.8099      1.00000
     17       1.9006      1.00000
     18       2.3845      1.00000
     19       2.4455      1.00000
     20       4.9368      0.00000
     21       5.2923      0.00000
     22       5.3135      0.00000
     23       6.8584      0.00000
     24       7.5683      0.00000

 k-point     3 :       0.3125    0.0625    0.0625
  band No.  band energies     occupation 
      1     -30.0597      1.00000
      2     -30.0519      1.00000
      3     -30.0275      1.00000
      4     -21.9159      1.00000
      5     -13.9482      1.00000
      6     -13.1794      1.00000
      7     -13.0945      1.00000
      8      -7.0983      1.00000
      9      -7.0536      1.00000
     10      -6.8964      1.00000
     11      -0.5516      1.00000
     12       0.2941      1.00000
     13       0.3863      1.00000
     14       0.8972      1.00000
     15       0.9740      1.00000
     16       1.5724      1.00000
     17       1.6078      1.00000
     18       2.0984      1.00000
     19       2.2530      1.00000
     20       4.9846      0.00000
     21       5.8720      0.00000
     22       5.8884      0.00000
     23       6.8540      0.00000
     24       8.2291      0.00000

 k-point     4 :       0.4375    0.0625    0.0625
  band No.  band energies     occupation 
      1     -30.0725      1.00000
      2     -30.0514      1.00000
      3     -30.0270      1.00000
      4     -21.8879      1.00000
      5     -14.0104      1.00000
      6     -13.1688      1.00000
      7     -12.9924      1.00000
      8      -7.0594      1.00000
      9      -6.9863      1.00000
     10      -6.8560      1.00000
     11      -0.9721      1.00000
     12       0.1873      1.00000
     13       0.2755      1.00000
     14       0.5766      1.00000
     15       0.8194      1.00000
     16       1.4465      1.00000
     17       1.5205      1.00000
     18       1.8901      1.00000
     19       2.1285      1.00000
     20       5.0191      0.00000
     21       6.2672      0.00000
     22       6.2794      0.00000
     23       6.8419      0.00000
     24       8.5860      0.00000

 k-point     5 :       0.1875    0.1875    0.0625
  band No.  band energies     occupation 
      1     -30.0521      1.00000
      2     -30.0413      1.00000
      3     -30.0408      1.00000
      4     -21.9302      1.00000
      5     -13.8540      1.00000
      6     -13.1974      1.00000
      7     -13.1722      1.00000
      8      -7.1790      1.00000
      9      -7.1238      1.00000
     10      -6.8955      1.00000
     11      -0.1681      1.00000
     12       0.2285      1.00000
     13       0.4218      1.00000
     14       0.8585      1.00000
     15       1.1076      1.00000
     16       1.4542      1.00000
     17       1.9733      1.00000
     18       2.2610      1.00000
     19       2.4152      1.00000
     20       5.2464      0.00000
     21       5.3995      0.00000
     22       5.5579      0.00000
     23       7.1306      0.00000
     24       8.0134      0.00000

 k-point     6 :       0.3125    0.1875    0.0625
  band No.  band energies     occupation 
      1     -30.0591      1.00000
      2     -30.0514      1.00000
      3     -30.0402      1.00000
      4     -21.8946      1.00000
      5     -13.8484      1.00000
      6     -13.1677      1.00000
      7     -13.1171      1.00000
      8      -7.1707      1.00000
      9      -7.0785      1.00000
     10      -6.8718      1.00000
     11      -0.6344      1.00000
     12       0.0052      1.00000
     13       0.2758      1.00000
     14       0.4262      1.00000
     15       0.8356      1.00000
     16       1.3096      1.00000
     17       1.8857      1.00000
     18       2.0510      1.00000
     19       2.3364      1.00000
     20       5.3485      0.00000
     21       5.8949      0.00000
     22       5.9943      0.00000
     23       7.1970      0.00000
     24       8.6608      0.00000

 k-point     7 :       0.4375    0.1875    0.0625
  band No.  band energies     occupation 
      1     -30.0717      1.00000
      2     -30.0509      1.00000
      3     -30.0397      1.00000
      4     -21.8691      1.00000
      5     -13.8788      1.00000
      6     -13.1468      1.00000
      7     -13.0365      1.00000
      8      -7.1300      1.00000
      9      -7.0142      1.00000
     10      -6.9250      1.00000
     11      -1.0157      1.00000
     12      -0.1010      1.00000
     13       0.0708      1.00000
     14       0.2265      1.00000
     15       0.7024      1.00000
     16       1.4206      1.00000
     17       1.6434      1.00000
     18       1.9780      1.00000
     19       2.2181      1.00000
     20       5.3815      0.00000
     21       6.2850      0.00000
     22       6.3341      0.00000
     23       7.1952      0.00000
     24       9.0350      0.00000

 k-point     8 :       0.3125    0.3125    0.0625
  band No.  band energies     occupation 
      1     -30.0584      1.00000
      2     -30.0578      1.00000
      3     -30.0507      1.00000
      4     -21.8641      1.00000
      5     -13.7294      1.00000
      6     -13.1695      1.00000
      7     -13.1021      1.00000
      8      -7.2359      1.00000
      9      -7.0801      1.00000
     10      -6.9030      1.00000
     11      -0.8207      1.00000
     12      -0.3749      1.00000
     13      -0.2508      1.00000
     14       0.3333      1.00000
     15       0.6109      1.00000
     16       1.2564      1.00000
     17       1.7954      1.00000
     18       2.0359      1.00000
     19       2.5811      1.00000
     20       5.8345      0.00000
     21       5.9766      0.00000
     22       6.2534      0.00000
     23       7.3462      0.00000
     24       9.3279      0.00000

 k-point     9 :       0.4375    0.3125    0.0625
  band No.  band energies     occupation 
      1     -30.0706      1.00000
      2     -30.0574      1.00000
      3     -30.0502      1.00000
      4     -21.8423      1.00000
      5     -13.6768      1.00000
      6     -13.1363      1.00000
      7     -13.0889      1.00000
      8      -7.2277      1.00000
      9      -7.1329      1.00000
     10      -6.9236      1.00000
     11      -1.0945      1.00000
     12      -0.6142      1.00000
     13      -0.4813      1.00000
     14       0.2491      1.00000
     15       0.4910      1.00000
     16       1.2982      1.00000
     17       1.7883      1.00000
     18       1.9803      1.00000
     19       2.6674      1.00000
     20       5.9163      0.00000
     21       6.2995      0.00000
     22       6.5049      0.00000
     23       7.3654      0.00000
     24       9.7491      0.00000

 k-point    10 :       0.4375    0.4375    0.0625
  band No.  band energies     occupation 
      1     -30.0699      1.00000
      2     -30.0698      1.00000
      3     -30.0497      1.00000
      4     -21.8231      1.00000
      5     -13.5153      1.00000
      6     -13.1484      1.00000
      7     -13.1211      1.00000
      8      -7.2756      1.00000
      9      -7.2423      1.00000
     10      -6.9035      1.00000
     11      -1.2461      1.00000
     12      -0.8991      1.00000
     13      -0.7955      1.00000
     14       0.2762      1.00000
     15       0.3147      1.00000
     16       1.1382      1.00000
     17       1.9987      1.00000
     18       2.0903      1.00000
     19       2.8670      1.00000
     20       6.2926      0.00000
     21       6.3185      0.00000
     22       6.6880      0.00000
     23       7.3819      0.00000
     24      10.2372      0.00000

 k-point    11 :       0.0625    0.0625    0.1875
  band No.  band energies     occupation 
      1     -30.0628      1.00000
      2     -30.0284      1.00000
      3     -30.0283      1.00000
      4     -21.9592      1.00000
      5     -13.9204      1.00000
      6     -13.2072      1.00000
      7     -13.1746      1.00000
      8      -7.1304      1.00000
      9      -7.1137      1.00000
     10      -7.0020      1.00000
     11       0.0715      1.00000
     12       0.4715      1.00000
     13       0.5108      1.00000
     14       1.3031      1.00000
     15       1.3782      1.00000
     16       1.8185      1.00000
     17       1.9295      1.00000
     18       2.4249      1.00000
     19       2.4721      1.00000
     20       4.8472      0.00000
     21       5.3094      0.00000
     22       5.3101      0.00000
     23       6.9097      0.00000
     24       7.4905      0.00000

 k-point    12 :       0.1875    0.0625    0.1875
  band No.  band energies     occupation 
      1     -30.0622      1.00000
      2     -30.0412      1.00000
      3     -30.0279      1.00000
      4     -21.9343      1.00000
      5     -13.8764      1.00000
      6     -13.1999      1.00000
      7     -13.1724      1.00000
      8      -7.1707      1.00000
      9      -7.0959      1.00000
     10      -6.9086      1.00000
     11      -0.1614      1.00000
     12       0.2217      1.00000
     13       0.4637      1.00000
     14       0.8670      1.00000
     15       1.1637      1.00000
     16       1.6006      1.00000
     17       1.9504      1.00000
     18       2.2282      1.00000
     19       2.3571      1.00000
     20       5.2679      0.00000
     21       5.3809      0.00000
     22       5.5250      0.00000
     23       7.2185      0.00000
     24       7.8890      0.00000

 k-point    13 :       0.3125    0.0625    0.1875
  band No.  band energies     occupation 
      1     -30.0615      1.00000
      2     -30.0591      1.00000
      3     -30.0272      1.00000
      4     -21.8985      1.00000
      5     -13.8681      1.00000
      6     -13.1800      1.00000
      7     -13.1161      1.00000
      8      -7.1560      1.00000
      9      -7.0526      1.00000
     10      -6.8695      1.00000
     11      -0.6337      1.00000
     12      -0.0041      1.00000
     13       0.3109      1.00000
     14       0.4806      1.00000
     15       0.8890      1.00000
     16       1.4217      1.00000
     17       1.8594      1.00000
     18       1.9829      1.00000
     19       2.2577      1.00000
     20       5.3596      0.00000
     21       5.9014      0.00000
     22       5.9636      0.00000
     23       7.2760      0.00000
     24       8.5366      0.00000

 k-point    14 :       0.4375    0.0625    0.1875
  band No.  band energies     occupation 
      1     -30.0718      1.00000
      2     -30.0608      1.00000
      3     -30.0267      1.00000
      4     -21.8728      1.00000
      5     -13.8970      1.00000
      6     -13.1611      1.00000
      7     -13.0390      1.00000
      8      -7.1215      1.00000
      9      -6.9880      1.00000
     10      -6.9023      1.00000
     11      -1.0171      1.00000
     12      -0.0875      1.00000
     13       0.0689      1.00000
     14       0.3077      1.00000
     15       0.7569      1.00000
     16       1.4858      1.00000
     17       1.6561      1.00000
     18       1.8863      1.00000
     19       2.1256      1.00000
     20       5.3884      0.00000
     21       6.2774      0.00000
     22       6.3215      0.00000
     23       7.2783      0.00000
     24       8.9055      0.00000

 k-point    15 :       0.1875    0.1875    0.1875
  band No.  band energies     occupation 
      1     -30.0617      1.00000
      2     -30.0408      1.00000
      3     -30.0404      1.00000
      4     -21.9112      1.00000
      5     -13.8088      1.00000
      6     -13.1807      1.00000
      7     -13.1791      1.00000
      8      -7.2071      1.00000
      9      -7.1927      1.00000
     10      -6.8060      1.00000
     11      -0.3747      1.00000
     12       0.1966      1.00000
     13       0.2085      1.00000
     14       0.8359      1.00000
     15       0.8655      1.00000
     16       1.0812      1.00000
     17       2.1451      1.00000
     18       2.2039      1.00000
     19       2.2987      1.00000
     20       5.5190      0.00000
     21       5.5961      0.00000
     22       5.6223      0.00000
     23       7.8361      0.00000
     24       8.0045      0.00000

 k-point    16 :       0.3125    0.1875    0.1875
  band No.  band energies     occupation 
      1     -30.0609      1.00000
      2     -30.0585      1.00000
      3     -30.0398      1.00000
      4     -21.8782      1.00000
      5     -13.7613      1.00000
      6     -13.1527      1.00000
      7     -13.1343      1.00000
      8      -7.2384      1.00000
      9      -7.2084      1.00000
     10      -6.8117      1.00000
     11      -0.7146      1.00000
     12      -0.1403      1.00000
     13       0.1696      1.00000
     14       0.4518      1.00000
     15       0.6165      1.00000
     16       0.9870      1.00000
     17       2.0294      1.00000
     18       2.1760      1.00000
     19       2.2660      1.00000
     20       5.6241      0.00000
     21       6.0037      0.00000
     22       6.0437      0.00000
     23       7.8490      0.00000
     24       8.7361      0.00000

 k-point    17 :       0.4375    0.1875    0.1875
  band No.  band energies     occupation 
      1     -30.0711      1.00000
      2     -30.0603      1.00000
      3     -30.0393      1.00000
      4     -21.8546      1.00000
      5     -13.7650      1.00000
      6     -13.1320      1.00000
      7     -13.0600      1.00000
      8      -7.2635      1.00000
      9      -7.1309      1.00000
     10      -6.9080      1.00000
     11      -1.0462      1.00000
     12      -0.2350      1.00000
     13       0.0703      1.00000
     14       0.1576      1.00000
     15       0.5232      1.00000
     16       1.0855      1.00000
     17       1.9182      1.00000
     18       2.0978      1.00000
     19       2.1857      1.00000
     20       5.6650      0.00000
     21       6.3532      0.00000
     22       6.3718      0.00000
     23       7.8275      0.00000
     24       9.1487      0.00000

 k-point    18 :       0.3125    0.3125    0.1875
  band No.  band energies     occupation 
      1     -30.0603      1.00000
      2     -30.0577      1.00000
      3     -30.0574      1.00000
      4     -21.8493      1.00000
      5     -13.6286      1.00000
      6     -13.1415      1.00000
      7     -13.1088      1.00000
      8      -7.3365      1.00000
      9      -7.2938      1.00000
     10      -6.8844      1.00000
     11      -0.8535      1.00000
     12      -0.3807      1.00000
     13      -0.1974      1.00000
     14       0.2793      1.00000
     15       0.5684      1.00000
     16       0.7539      1.00000
     17       1.9776      1.00000
     18       2.2273      1.00000
     19       2.5430      1.00000
     20       6.0280      0.00000
     21       6.1055      0.00000
     22       6.3082      0.00000
     23       8.1007      0.00000
     24       9.3094      0.00000

 k-point    19 :       0.4375    0.3125    0.1875
  band No.  band energies     occupation 
      1     -30.0702      1.00000
      2     -30.0596      1.00000
      3     -30.0569      1.00000
      4     -21.8286      1.00000
      5     -13.5634      1.00000
      6     -13.1082      1.00000
      7     -13.0822      1.00000
      8      -7.3850      1.00000
      9      -7.3018      1.00000
     10      -7.0086      1.00000
     11      -1.1024      1.00000
     12      -0.5033      1.00000
     13      -0.3924      1.00000
     14       0.1788      1.00000
     15       0.4752      1.00000
     16       0.7986      1.00000
     17       2.0065      1.00000
     18       2.1747      1.00000
     19       2.6550      1.00000
     20       6.1046      0.00000
     21       6.4069      0.00000
     22       6.5554      0.00000
     23       8.1189      0.00000
     24       9.7382      0.00000

 k-point    20 :       0.4375    0.4375    0.1875
  band No.  band energies     occupation 
      1     -30.0695      1.00000
      2     -30.0694      1.00000
      3     -30.0590      1.00000
      4     -21.8101      1.00000
      5     -13.4026      1.00000
      6     -13.1123      1.00000
      7     -13.0914      1.00000
      8      -7.4251      1.00000
      9      -7.4139      1.00000
     10      -7.1224      1.00000
     11      -1.2468      1.00000
     12      -0.7930      1.00000
     13      -0.5338      1.00000
     14       0.2827      1.00000
     15       0.4084      1.00000
     16       0.5866      1.00000
     17       2.1729      1.00000
     18       2.2521      1.00000
     19       2.8793      1.00000
     20       6.4306      0.00000
     21       6.4469      0.00000
     22       6.7416      0.00000
     23       8.1413      0.00000
     24      10.2271      0.00000

 k-point    21 :       0.0625    0.0625    0.3125
  band No.  band energies     occupation 
      1     -30.0764      1.00000
      2     -30.0279      1.00000
      3     -30.0278      1.00000
      4     -21.9264      1.00000
      5     -13.9847      1.00000
      6     -13.1947      1.00000
      7     -13.0941      1.00000
      8      -7.0765      1.00000
      9      -7.0533      1.00000
     10      -6.8956      1.00000
     11      -0.4601      1.00000
     12       0.3178      1.00000
     13       0.3731      1.00000
     14       0.9722      1.00000
     15       1.0399      1.00000
     16       1.6066      1.00000
     17       1.6284      1.00000
     18       2.2456      1.00000
     19       2.3112      1.00000
     20       4.8928      0.00000
     21       5.8114      0.00000
     22       5.8189      0.00000
     23       6.9088      0.00000
     24       8.1788      0.00000

 k-point    22 :       0.1875    0.0625    0.3125
  band No.  band energies     occupation 
      1     -30.0757      1.00000
      2     -30.0406      1.00000
      3     -30.0274      1.00000
      4     -21.9047      1.00000
      5     -13.8869      1.00000
      6     -13.1830      1.00000
      7     -13.1250      1.00000
      8      -7.1485      1.00000
      9      -7.0516      1.00000
     10      -6.8658      1.00000
     11      -0.5575      1.00000
     12       0.0041      1.00000
     13       0.3138      1.00000
     14       0.4783      1.00000
     15       0.9311      1.00000
     16       1.4505      1.00000
     17       1.8993      1.00000
     18       2.0456      1.00000
     19       2.2808      1.00000
     20       5.3457      0.00000
     21       5.8332      0.00000
     22       5.9031      0.00000
     23       7.3179      0.00000
     24       8.5294      0.00000

 k-point    23 :       0.3125    0.0625    0.3125
  band No.  band energies     occupation 
      1     -30.0747      1.00000
      2     -30.0584      1.00000
      3     -30.0267      1.00000
      4     -21.8735      1.00000
      5     -13.7707      1.00000
      6     -13.1906      1.00000
      7     -13.1158      1.00000
      8      -7.1867      1.00000
      9      -7.0598      1.00000
     10      -6.8728      1.00000
     11      -0.7829      1.00000
     12      -0.3847      1.00000
     13      -0.1281      1.00000
     14       0.4042      1.00000
     15       0.6947      1.00000
     16       1.3600      1.00000
     17       1.7459      1.00000
     18       1.9883      1.00000
     19       2.4811      1.00000
     20       5.8262      0.00000
     21       5.9385      0.00000
     22       6.1764      0.00000
     23       7.5104      0.00000
     24       9.1345      0.00000

 k-point    24 :       0.4375    0.0625    0.3125
  band No.  band energies     occupation 
      1     -30.0741      1.00000
      2     -30.0710      1.00000
      3     -30.0262      1.00000
      4     -21.8512      1.00000
      5     -13.7202      1.00000
      6     -13.1697      1.00000
      7     -13.0985      1.00000
      8      -7.1711      1.00000
      9      -7.0962      1.00000
     10      -6.8864      1.00000
     11      -1.0889      1.00000
     12      -0.5660      1.00000
     13      -0.3773      1.00000
     14       0.3399      1.00000
     15       0.5731      1.00000
     16       1.3325      1.00000
     17       1.7437      1.00000
     18       1.9134      1.00000
     19       2.5422      1.00000
     20       5.8622      0.00000
     21       6.2891      0.00000
     22       6.4490      0.00000
     23       7.5558      0.00000
     24       9.5202      0.00000

 k-point    25 :       0.1875    0.1875    0.3125
  band No.  band energies     occupation 
      1     -30.0751      1.00000
      2     -30.0402      1.00000
      3     -30.0399      1.00000
      4     -21.8842      1.00000
      5     -13.7810      1.00000
      6     -13.1568      1.00000
      7     -13.1473      1.00000
      8      -7.2480      1.00000
      9      -7.1778      1.00000
     10      -6.8014      1.00000
     11      -0.6525      1.00000
     12      -0.1022      1.00000
     13       0.1448      1.00000
     14       0.4436      1.00000
     15       0.6888      1.00000
     16       1.0362      1.00000
     17       2.1122      1.00000
     18       2.1674      1.00000
     19       2.2165      1.00000
     20       5.6458      0.00000
     21       5.9450      0.00000
     22       5.9637      0.00000
     23       7.9884      0.00000
     24       8.6232      0.00000

 k-point    26 :       0.3125    0.1875    0.3125
  band No.  band energies     occupation 
      1     -30.0742      1.00000
      2     -30.0578      1.00000
      3     -30.0393      1.00000
      4     -21.8549      1.00000
      5     -13.6504      1.00000
      6     -13.1590      1.00000
      7     -13.1149      1.00000
      8      -7.3156      1.00000
      9      -7.2772      1.00000
     10      -6.8656      1.00000
     11      -0.8209      1.00000
     12      -0.3533      1.00000
     13      -0.1187      1.00000
     14       0.2862      1.00000
     15       0.5830      1.00000
     16       0.7734      1.00000
     17       2.0228      1.00000
     18       2.2274      1.00000
     19       2.4519      1.00000
     20       6.0016      0.00000
     21       6.1007      0.00000
     22       6.2399      0.00000
     23       8.3021      0.00000
     24       9.1212      0.00000

 k-point    27 :       0.4375    0.1875    0.3125
  band No.  band energies     occupation 
      1     -30.0735      1.00000
      2     -30.0703      1.00000
      3     -30.0388      1.00000
      4     -21.8339      1.00000
      5     -13.5876      1.00000
      6     -13.1309      1.00000
      7     -13.0872      1.00000
      8      -7.3480      1.00000
      9      -7.2825      1.00000
     10      -6.9920      1.00000
     11      -1.0964      1.00000
     12      -0.4326      1.00000
     13      -0.3058      1.00000
     14       0.1916      1.00000
     15       0.4779      1.00000
     16       0.7996      1.00000
     17       1.9983      1.00000
     18       2.2076      1.00000
     19       2.5343      1.00000
     20       6.0527      0.00000
     21       6.4133      0.00000
     22       6.5064      0.00000
     23       8.3194      0.00000
     24       9.5390      0.00000

 k-point    28 :       0.3125    0.3125    0.3125
  band No.  band energies     occupation 
      1     -30.0733      1.00000
      2     -30.0571      1.00000
      3     -30.0568      1.00000
      4     -21.8282      1.00000
      5     -13.4864      1.00000
      6     -13.1146      1.00000
      7     -13.1008      1.00000
      8      -7.4769      1.00000
      9      -7.4272      1.00000
     10      -7.0238      1.00000
     11      -0.8870      1.00000
     12      -0.3858      1.00000
     13      -0.3110      1.00000
     14       0.0595      1.00000
     15       0.4792      1.00000
     16       0.5394      1.00000
     17       2.2603      1.00000
     18       2.3676      1.00000
     19       2.5655      1.00000
     20       6.3069      0.00000
     21       6.3279      0.00000
     22       6.3923      0.00000
     23       9.0018      0.00000
     24       9.2664      0.00000

 k-point    29 :       0.4375    0.3125    0.3125
  band No.  band energies     occupation 
      1     -30.0727      1.00000
      2     -30.0694      1.00000
      3     -30.0564      1.00000
      4     -21.8092      1.00000
      5     -13.3887      1.00000
      6     -13.0785      1.00000
      7     -13.0721      1.00000
      8      -7.5483      1.00000
      9      -7.4887      1.00000
     10      -7.2142      1.00000
     11      -1.1324      1.00000
     12      -0.4978      1.00000
     13      -0.2984      1.00000
     14      -0.1034      1.00000
     15       0.4559      1.00000
     16       0.5863      1.00000
     17       2.2703      1.00000
     18       2.4931      1.00000
     19       2.6714      1.00000
     20       6.3780      0.00000
     21       6.5819      0.00000
     22       6.6319      0.00000
     23       8.9862      0.00000
     24       9.7245      0.00000

 k-point    30 :       0.4375    0.4375    0.3125
  band No.  band energies     occupation 
      1     -30.0722      1.00000
      2     -30.0688      1.00000
      3     -30.0688      1.00000
      4     -21.7915      1.00000
      5     -13.2336      1.00000
      6     -13.0594      1.00000
      7     -13.0516      1.00000
      8      -7.6294      1.00000
      9      -7.6255      1.00000
     10      -7.4191      1.00000
     11      -1.2778      1.00000
     12      -0.7888      1.00000
     13      -0.2885      1.00000
     14      -0.0314      1.00000
     15       0.4975      1.00000
     16       0.5007      1.00000
     17       2.4865      1.00000
     18       2.5405      1.00000
     19       2.8986      1.00000
     20       6.6368      0.00000
     21       6.6431      0.00000
     22       6.8210      0.00000
     23       9.0307      0.00000
     24      10.1112      0.00000

 k-point    31 :       0.0625    0.0625    0.4375
  band No.  band energies     occupation 
      1     -30.0860      1.00000
      2     -30.0275      1.00000
      3     -30.0275      1.00000
      4     -21.9029      1.00000
      5     -14.0470      1.00000
      6     -13.1858      1.00000
      7     -13.0140      1.00000
      8      -7.0497      1.00000
      9      -6.9918      1.00000
     10      -6.8287      1.00000
     11      -0.8264      1.00000
     12       0.2149      1.00000
     13       0.2581      1.00000
     14       0.6563      1.00000
     15       0.9067      1.00000
     16       1.4969      1.00000
     17       1.5183      1.00000
     18       2.1135      1.00000
     19       2.2077      1.00000
     20       4.9254      0.00000
     21       6.1501      0.00000
     22       6.1564      0.00000
     23       6.9074      0.00000
     24       8.5743      0.00000

 k-point    32 :       0.1875    0.0625    0.4375
  band No.  band energies     occupation 
      1     -30.0852      1.00000
      2     -30.0401      1.00000
      3     -30.0270      1.00000
      4     -21.8835      1.00000
      5     -13.9185      1.00000
      6     -13.1659      1.00000
      7     -13.0673      1.00000
      8      -7.1234      1.00000
      9      -6.9744      1.00000
     10      -6.8945      1.00000
     11      -0.8759      1.00000
     12      -0.1110      1.00000
     13       0.1326      1.00000
     14       0.2821      1.00000
     15       0.8187      1.00000
     16       1.5090      1.00000
     17       1.7414      1.00000
     18       1.9737      1.00000
     19       2.1725      1.00000
     20       5.3733      0.00000
     21       6.1619      0.00000
     22       6.2011      0.00000
     23       7.3330      0.00000
     24       8.9370      0.00000

 k-point    33 :       0.3125    0.0625    0.4375
  band No.  band energies     occupation 
      1     -30.0841      1.00000
      2     -30.0579      1.00000
      3     -30.0263      1.00000
      4     -21.8557      1.00000
      5     -13.7239      1.00000
      6     -13.1644      1.00000
      7     -13.1235      1.00000
      8      -7.1853      1.00000
      9      -7.0710      1.00000
     10      -6.8908      1.00000
     11      -0.9755      1.00000
     12      -0.6136      1.00000
     13      -0.3730      1.00000
     14       0.3259      1.00000
     15       0.6002      1.00000
     16       1.3760      1.00000
     17       1.7410      1.00000
     18       1.9521      1.00000
     19       2.5682      1.00000
     20       5.9282      0.00000
     21       6.1746      0.00000
     22       6.3863      0.00000
     23       7.5713      0.00000
     24       9.5670      0.00000

 k-point    34 :       0.4375    0.0625    0.4375
  band No.  band energies     occupation 
      1     -30.0834      1.00000
      2     -30.0704      1.00000
      3     -30.0259      1.00000
      4     -21.8358      1.00000
      5     -13.5740      1.00000
      6     -13.1932      1.00000
      7     -13.1413      1.00000
      8      -7.2076      1.00000
      9      -7.1636      1.00000
     10      -6.8732      1.00000
     11      -1.1879      1.00000
     12      -0.8363      1.00000
     13      -0.6768      1.00000
     14       0.3687      1.00000
     15       0.4196      1.00000
     16       1.1672      1.00000
     17       1.9334      1.00000
     18       2.0233      1.00000
     19       2.7338      1.00000
     20       6.1806      0.00000
     21       6.2967      0.00000
     22       6.5891      0.00000
     23       7.6332      0.00000
     24      10.0007      0.00000

 k-point    35 :       0.1875    0.1875    0.4375
  band No.  band energies     occupation 
      1     -30.0845      1.00000
      2     -30.0397      1.00000
      3     -30.0395      1.00000
      4     -21.8648      1.00000
      5     -13.7882      1.00000
      6     -13.1396      1.00000
      7     -13.0939      1.00000
      8      -7.2779      1.00000
      9      -7.0836      1.00000
     10      -6.8886      1.00000
     11      -0.9045      1.00000
     12      -0.2326      1.00000
     13       0.1097      1.00000
     14       0.1196      1.00000
     15       0.6152      1.00000
     16       1.1465      1.00000
     17       2.0040      1.00000
     18       2.0826      1.00000
     19       2.1777      1.00000
     20       5.6863      0.00000
     21       6.2342      0.00000
     22       6.2513      0.00000
     23       7.9720      0.00000
     24       9.0803      0.00000

 k-point    36 :       0.3125    0.1875    0.4375
  band No.  band energies     occupation 
      1     -30.0835      1.00000
      2     -30.0573      1.00000
      3     -30.0389      1.00000
      4     -21.8382      1.00000
      5     -13.5911      1.00000
      6     -13.1363      1.00000
      7     -13.1059      1.00000
      8      -7.3818      1.00000
      9      -7.2351      1.00000
     10      -6.9852      1.00000
     11      -0.9793      1.00000
     12      -0.5056      1.00000
     13      -0.2862      1.00000
     14       0.1632      1.00000
     15       0.5517      1.00000
     16       0.8004      1.00000
     17       2.0548      1.00000
     18       2.1666      1.00000
     19       2.5641      1.00000
     20       6.1261      0.00000
     21       6.2974      0.00000
     22       6.4467      0.00000
     23       8.3680      0.00000
     24       9.5485      0.00000

 k-point    37 :       0.4375    0.1875    0.4375
  band No.  band energies     occupation 
      1     -30.0828      1.00000
      2     -30.0698      1.00000
      3     -30.0384      1.00000
      4     -21.8191      1.00000
      5     -13.4384      1.00000
      6     -13.1518      1.00000
      7     -13.1062      1.00000
      8      -7.3871      1.00000
      9      -7.3392      1.00000
     10      -7.1160      1.00000
     11      -1.1865      1.00000
     12      -0.6915      1.00000
     13      -0.4334      1.00000
     14       0.2595      1.00000
     15       0.4465      1.00000
     16       0.6201      1.00000
     17       2.1483      1.00000
     18       2.2501      1.00000
     19       2.7509      1.00000
     20       6.3290      0.00000
     21       6.4468      0.00000
     22       6.6513      0.00000
     23       8.4231      0.00000
     24       9.9784      0.00000

 k-point    38 :       0.3125    0.3125    0.4375
  band No.  band energies     occupation 
      1     -30.0826      1.00000
      2     -30.0567      1.00000
      3     -30.0564      1.00000
      4     -21.8132      1.00000
      5     -13.3918      1.00000
      6     -13.1102      1.00000
      7     -13.0713      1.00000
      8      -7.5750      1.00000
      9      -7.4291      1.00000
     10      -7.2105      1.00000
     11      -1.0284      1.00000
     12      -0.4727      1.00000
     13      -0.3874      1.00000
     14      -0.0435      1.00000
     15       0.5148      1.00000
     16       0.5322      1.00000
     17       2.3760      1.00000
     18       2.4235      1.00000
     19       2.6393      1.00000
     20       6.4335      0.00000
     21       6.5277      0.00000
     22       6.5361      0.00000
     23       9.2169      0.00000
     24       9.5392      0.00000

 k-point    39 :       0.4375    0.3125    0.4375
  band No.  band energies     occupation 
      1     -30.0820      1.00000
      2     -30.0690      1.00000
      3     -30.0560      1.00000
      4     -21.7953      1.00000
      5     -13.2384      1.00000
      6     -13.0901      1.00000
      7     -13.0552      1.00000
      8      -7.6306      1.00000
      9      -7.5670      1.00000
     10      -7.4297      1.00000
     11      -1.2238      1.00000
     12      -0.6895      1.00000
     13      -0.3988      1.00000
     14       0.0694      1.00000
     15       0.4316      1.00000
     16       0.5427      1.00000
     17       2.4880      1.00000
     18       2.6049      1.00000
     19       2.7857      1.00000
     20       6.5865      0.00000
     21       6.6816      0.00000
     22       6.7411      0.00000
     23       9.2704      0.00000
     24       9.8673      0.00000

 k-point    40 :       0.4375    0.4375    0.4375
  band No.  band energies     occupation 
      1     -30.0814      1.00000
      2     -30.0684      1.00000
      3     -30.0684      1.00000
      4     -21.7783      1.00000
      5     -13.0941      1.00000
      6     -13.0381      1.00000
      7     -13.0207      1.00000
      8      -7.7697      1.00000
      9      -7.7351      1.00000
     10      -7.6441      1.00000
     11      -1.3654      1.00000
     12      -0.7856      1.00000
     13      -0.6528      1.00000
     14       0.3287      1.00000
     15       0.4810      1.00000
     16       0.5356      1.00000
     17       2.7510      1.00000
     18       2.7936      1.00000
     19       2.9059      1.00000
     20       6.7987      0.00000
     21       6.8017      0.00000
     22       6.8805      0.00000
     23       9.4441      0.00000
     24       9.6280      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
  1.210  -5.032   0.000  -0.003   0.000   0.000   0.000   0.000
 -5.032   0.681  -0.000   0.002  -0.000   0.000  -0.001   0.000
  0.000  -0.000  -7.680   0.000   0.000   4.457   0.000   0.000
 -0.003   0.002   0.000  -7.681  -0.000   0.000   4.457  -0.000
  0.000  -0.000   0.000  -0.000  -7.680   0.000  -0.000   4.457
  0.000   0.000   4.457   0.000   0.000   6.767  -0.000  -0.000
  0.000  -0.001   0.000   4.457  -0.000  -0.000   6.767   0.000
  0.000   0.000   0.000  -0.000   4.457  -0.000   0.000   6.767
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.001  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.001   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.002   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.002  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.002   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
  1.210  -5.032   0.000  -0.003   0.000   0.000   0.000   0.000
 -5.032   0.681  -0.000   0.002  -0.000   0.000  -0.001   0.000
  0.000  -0.000  -7.680   0.000   0.000   4.457   0.000   0.000
 -0.003   0.002   0.000  -7.681  -0.000   0.000   4.457  -0.000
  0.000  -0.000   0.000  -0.000  -7.680   0.000  -0.000   4.457
  0.000   0.000   4.457   0.000   0.000   6.767  -0.000  -0.000
  0.000  -0.001   0.000   4.457  -0.000  -0.000   6.767   0.000
  0.000   0.000   0.000  -0.000   4.457  -0.000   0.000   6.767
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.001   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.001  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.002   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.002  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.002  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.004  -0.004   0.000  -0.000   0.000   0.000  -0.001   0.000   0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.001
 -0.004   0.393   0.000  -0.012   0.000   0.000   0.003   0.000   0.000  -0.000  -0.020   0.000   0.000   0.000   0.000   0.011
  0.000   0.000   2.021   0.000   0.000  -0.009   0.000   0.000   0.000  -0.019   0.000   0.000   0.000   0.000   0.008  -0.000
 -0.000  -0.012   0.000   2.021   0.000  -0.000  -0.009   0.000   0.000  -0.000  -0.010   0.000   0.000   0.000   0.000   0.004
  0.000   0.000   0.000   0.000   2.021   0.000   0.000  -0.009   0.000   0.000   0.000  -0.019   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.009   0.000   0.000   0.010   0.000   0.000   0.000   0.007   0.000   0.000   0.000   0.000  -0.004   0.000
 -0.001   0.003   0.000  -0.009   0.000   0.000   0.010   0.000   0.000   0.000   0.004   0.000   0.000   0.000   0.000  -0.002
  0.000   0.000   0.000   0.000  -0.009   0.000   0.000   0.010   0.000   0.000   0.000   0.007   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   2.901   0.000   0.000  -0.000   0.000  -1.539   0.000   0.000
  0.000  -0.000  -0.019   0.000   0.000   0.007   0.000   0.000   0.000   2.716  -0.000   0.000   0.000   0.000  -1.441   0.000
 -0.001  -0.020   0.000  -0.010   0.000   0.000   0.004   0.000   0.000  -0.000   1.807   0.000   0.000   0.000   0.000  -0.951
  0.000   0.000   0.000   0.000  -0.019   0.000   0.000   0.007   0.000   0.000   0.000   2.716   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   1.702   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -1.539   0.000   0.000   0.000   0.000   0.819   0.000   0.000
  0.000   0.000   0.008   0.000   0.000  -0.004   0.000   0.000   0.000  -1.441   0.000   0.000  -0.000   0.000   0.766   0.000
  0.001   0.011   0.000   0.004   0.000  -0.000  -0.002   0.000   0.000   0.000  -0.951   0.000   0.000   0.000   0.000   0.502
  0.000   0.000   0.000   0.000   0.008   0.000   0.000  -0.004   0.000   0.000   0.000  -1.441   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.897  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


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


     CALCP:  cpu time  154.49: real time  154.44
 
            Ionic dipole moment: p[ion]=(     0.00000     0.00000    19.64372 ) electrons Angst
 
    Spin resolved dipole moment: p[sp1]=(     2.00948     2.00948     1.99831 ) electrons Angst
                                 p[sp2]=(     2.00967     2.00966     1.99831 ) electrons Angst
 
 Total electronic dipole moment: p[elc]=(     4.01916     4.01914     3.99662 ) electrons Angst
 
 
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.005   5.647   0.307   7.959
  2        0.295   6.407   1.881   8.584
  3        1.575   3.312   0.000   4.887
  4        1.552   3.595   0.000   5.146
  5        1.564   3.446   0.000   5.009
------------------------------------------------
tot        6.991  22.407   2.189  31.586
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.000  -0.000
  2       -0.000  -0.000  -0.000  -0.000
  3        0.000   0.000   0.000   0.000
  4        0.000   0.000   0.000   0.000
  5       -0.000   0.000   0.000   0.000
------------------------------------------------
tot       -0.000   0.000  -0.000  -0.000
 
    CHARGE:  cpu time    0.46: real time    0.46
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    2.02: real time    2.02
    STRESS:  cpu time    6.01: real time    6.01
    FORCOR:  cpu time    0.09: real time    0.09
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   252.14935   252.14935   252.14935
  Ewald    -822.30177  -822.30177  -848.97397    -0.00000    -0.00000     0.00000
  Hartree   220.44309   220.44309   203.94816    -0.00000    -0.00000    -0.00000
  E(xc)    -171.22921  -171.22921  -171.27968     0.00000     0.00000     0.00000
  Local     -41.64376   -41.64376     1.63697     0.00000     0.00000    -0.00000
  n-local  -129.25814  -126.49069  -128.21635    -0.36024    -0.33378    -0.29515
  augment    63.31281    63.31281    63.14427     0.00000    -0.00000     0.00000
  Kinetic   621.16981   632.94867   626.54467    -3.11183    -3.20187    -2.72644
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08467    -0.08467    -1.04659     0.00000     0.00000     0.00000
  in kB      -2.04134    -2.04134   -25.23306     0.00000     0.00000     0.00000
  external pressure =       -9.77 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       66.45
      direct lattice vectors                 reciprocal lattice vectors
     4.018966000  0.000000000  0.000000000     0.248820219  0.000000000  0.000000000
     0.000000000  4.018966000  0.000000000     0.000000000  0.248820219  0.000000000
     0.000000000  0.000000000  4.114244000     0.000000000  0.000000000  0.243058020

  length of vectors
     4.018966000  4.018966000  4.114244000     0.248820219  0.248820219  0.243058020


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.651E-14 -.800E-14 0.323E+01   -.872E-14 -.352E-15 -.288E+01   0.000E+00 -.434E-18 -.398E+00   0.290E-14 -.580E-14 -.827E-04
   0.159E-12 0.206E-11 0.323E+02   0.665E-14 0.237E-14 -.314E+02   0.000E+00 -.347E-17 -.357E+00   -.849E-14 -.189E-13 -.422E-03
   -.126E-13 0.703E-13 0.905E+01   -.194E-13 0.662E-14 -.939E+01   0.000E+00 0.000E+00 0.295E+00   0.200E-13 -.240E-13 -.121E-02
   0.125E-12 -.530E-14 0.905E+01   0.864E-14 -.642E-14 -.939E+01   -.217E-18 0.108E-18 0.295E+00   -.343E-13 0.981E-14 -.121E-02
   0.115E-12 0.797E-12 -.485E+02   0.117E-13 -.384E-14 0.531E+02   0.000E+00 0.000E+00 -.488E+01   -.881E-14 -.198E-13 0.542E-03
 -----------------------------------------------------------------------------------------------
   0.380E-12 0.291E-11 0.505E+01   -.114E-14 -.163E-14 0.711E-14   -.217E-18 -.379E-17 -.505E+01   -.287E-13 -.587E-13 -.238E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.04347         0.000000      0.000000     -0.049810
      2.00948      2.00948      2.13456         0.000000      0.000000      0.492424
      0.00000      2.00948      2.04893        -0.000000     -0.000000     -0.047638
      2.00948      0.00000      2.04893         0.000000      0.000000     -0.047638
      2.00948      2.00948      4.06730         0.000000      0.000000     -0.347338
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.001371


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -39.90429524 eV

  energy  without entropy=      -39.90429524  energy(sigma->0) =      -39.90429524
 


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


    POTLOK:  cpu time    0.11: real time    0.13


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


     LOOP+:  cpu time  196.51: real time  196.51
    4ORBIT:  cpu time    0.00: real time    0.00
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.005   5.647   0.307   7.959
  2        0.295   6.407   1.881   8.584
  3        1.575   3.312   0.000   4.887
  4        1.552   3.595   0.000   5.146
  5        1.564   3.446   0.000   5.009
------------------------------------------------
tot        6.991  22.407   2.189  31.586
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.000  -0.000
  2       -0.000  -0.000  -0.000  -0.000
  3        0.000   0.000   0.000   0.000
  4        0.000   0.000   0.000   0.000
  5       -0.000   0.000   0.000   0.000
------------------------------------------------
tot       -0.000   0.000  -0.000  -0.000
 
 BZINTS: Fermi energy:  2.975678; 38.000000 electrons
         Band energy:-331.354489;  BLOECHL correction:  0.000000

 total amount of memory used by VASP on root node    47128. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       3518. kBytes
   fftplans  :       1162. kBytes
   grid      :       5105. kBytes
   one-center:        155. kBytes
   wavefun   :       7188. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      206.406
                            User time (sec):      193.791
                          System time (sec):       12.615
                         Elapsed time (sec):      211.345
  
                   Maximum memory used (kb):      111844.
                   Average memory used (kb):           0.
  
                          Minor page faults:      4034151
                          Major page faults:            5
                 Voluntary context switches:          738
