 vasp.6.3.2 27Jun22 (build Jan 30 2023 11:23:05) complex                        
  
 executed on             LinuxIFC date 2023.03.22  14:25:07
 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   SYSTEM = Al Lattice Relaxation  HSE06-1/2x vdW-DF2, Parralel 2D minimization
   GGA = PE
   LHFCALC = .TRUE.
   HFSCREEN = 0.2
   AEXX = 0.5
   AGGAC = 0.0
   LUSE_VDW = .TRUE.
   ZAB_VDW = -1.8667
   LASPH = .TRUE.
   PREC = Accurate
   ALGO = Damped
   TIME = 0.2
   ENCUT = 400
   NELM = 100
   NELMIN = 2
   ICHARGE = 1
   ISTART = 1
   ISPIN = 2
   ISYM = 0
   ISMEAR = 1
   SIGMA = 0.2
   IBRION = -1
   NSW = 0
   EDIFFG = -0.005
   ADDGRID = .TRUE.
   EDIFF = 1.E-5
   LCHARGE = .TRUE.
   LWAVE = .TRUE.
   NPAR = 4
   DEFAULT = Nr_Cores
   OPTIMUM = sqrt(Nr_Cores) and int multpl of Nr_Cores
   KPAR = 1
   LPLANE = .TRUE.
   NSIM = 4

 POTCAR:    PAW_PBE Al 04Jan2001                  
 -----------------------------------------------------------------------------
|                                                                             |
|           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   !!!           |
|                                                                             |
|     You use a magnetic or noncollinear calculation, but did not specify     |
|     the initial magnetic moment with the MAGMOM tag. Note that a            |
|     default of 1 will be used for all atoms. This ferromagnetic setup       |
|     may break the symmetry of the crystal, in particular it may rule        |
|     out finding an antiferromagnetic solution. Thence, we recommend         |
|     setting the initial magnetic moment manually or verifying carefully     |
|     that this magnetic setup is desired.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have switched on vdW-DFT.                                           |
|     This routine was written and supplied by Jiri Klimes. We recommend      |
|     that you carefully read and cite the following publications:            |
|       J. Klimes, D.R. Bowler, A. Michelides                                 |
|          J. Phys.: Cond Matt. 22 022201 (2010)                              |
|       J. Klimes, D.R. Bowler, A. Michelides                                 |
|          Phys. Rev. B. 83, 195131 (2011)                                    |
|     and references therein.                                                 |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE Al 04Jan2001                  
   VRHFIN =Al: s2p1                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =    53.5387 eV,    3.9350 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Al 04Jan2001                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   26.981; ZVAL   =    3.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.650; RWIGS  =    1.402    wigner-seitz radius (au A)                               
   ENMAX  =  240.300; ENMIN  =  180.225 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  291.052                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.939    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.966    radius for radial grids                                                     
   RDEPT  =    1.856    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1511.1048   2.0000                                                             
     2  0  0.50      -108.1629   2.0000                                                             
     2  1  1.50       -69.6402   6.0000                                                             
     3  0  0.50        -7.7528   2.0000                                                             
     3  1  1.50        -2.7121   1.0000                                                             
     3  2  2.50        -2.7212   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -7.7528455     23  1.900                                                                 
     0     -3.3096929     23  1.900                                                                 
     1     -2.7120682     23  1.900                                                                 
     1     13.6058260     23  1.900                                                                 
     2     -2.7211652      7  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE Al 04Jan2001                  :
 energy of atom  1       EATOM=  -53.5387
 kinetic energy error for atom=    0.0005 (will be added to EATOM!!)
 
 
 POSCAR: Al
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.86   2 2.86   2 2.86
   2  0.333  0.333  0.106-   1 2.86   1 2.86   1 2.86   3 2.90   3 2.90   3 2.90
   3  0.667  0.667  0.214-   4 2.74   4 2.74   4 2.74   2 2.90   2 2.90   2 2.90
   4  0.000  0.000  0.314-   3 2.74   3 2.74   3 2.74
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.


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

                                     Primitive cell                                     

  volume of cell :     155.5608

  direct lattice vectors                    reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 21.999318395     0.000000000  0.000000000  0.045455954

  length of vectors
     2.857459769  2.857459769 21.999318395     0.404100366  0.404100366  0.045455954

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.333333333  0.333333333  0.106053564
     0.666666667  0.666666667  0.214379926
     0.000000000  0.000000000  0.313615098

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4

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

 
 
 KPOINTS: Automatic Mesh                          

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:   20   20    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.017498059 -0.010102509  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000  0.020205018  0.000000000     0.000000000  0.050000000  0.000000000
     0.000000000  0.000000000  0.045455954     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.020205018  0.020205018  0.045455954

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found    202 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.050000  0.000000  0.000000      2.000000
  0.050000  0.050000  0.000000      2.000000
  0.000000  0.050000  0.000000      2.000000
  0.100000  0.000000  0.000000      2.000000
  0.100000  0.100000  0.000000      2.000000
  0.000000  0.100000  0.000000      2.000000
  0.150000  0.000000  0.000000      2.000000
  0.150000  0.150000  0.000000      2.000000
  0.000000  0.150000  0.000000      2.000000
  0.200000  0.000000  0.000000      2.000000
  0.200000  0.200000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.250000  0.000000  0.000000      2.000000
  0.250000  0.250000  0.000000      2.000000
  0.000000  0.250000  0.000000      2.000000
  0.300000  0.000000  0.000000      2.000000
  0.300000  0.300000  0.000000      2.000000
  0.000000  0.300000  0.000000      2.000000
  0.350000 -0.000000  0.000000      2.000000
  0.350000  0.350000  0.000000      2.000000
  0.000000  0.350000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.400000  0.400000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.450000  0.000000  0.000000      2.000000
  0.450000  0.450000  0.000000      2.000000
  0.000000  0.450000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.500000  0.500000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.100000  0.050000  0.000000      2.000000
  0.050000  0.100000  0.000000      2.000000
 -0.050000  0.050000  0.000000      2.000000
  0.150000  0.050000  0.000000      2.000000
  0.100000  0.150000  0.000000      2.000000
 -0.050000  0.100000  0.000000      2.000000
  0.100000 -0.050000  0.000000      2.000000
 -0.050000 -0.150000  0.000000      2.000000
 -0.150000 -0.100000  0.000000      2.000000
  0.200000  0.050000  0.000000      2.000000
  0.150000  0.200000  0.000000      2.000000
 -0.050000  0.150000  0.000000      2.000000
  0.150000 -0.050000  0.000000      2.000000
 -0.050000 -0.200000  0.000000      2.000000
 -0.200000 -0.150000  0.000000      2.000000
  0.250000  0.050000  0.000000      2.000000
  0.200000  0.250000  0.000000      2.000000
 -0.050000  0.200000  0.000000      2.000000
  0.200000 -0.050000  0.000000      2.000000
 -0.050000 -0.250000  0.000000      2.000000
 -0.250000 -0.200000  0.000000      2.000000
  0.300000  0.050000  0.000000      2.000000
  0.250000  0.300000  0.000000      2.000000
 -0.050000  0.250000  0.000000      2.000000
  0.250000 -0.050000  0.000000      2.000000
 -0.050000 -0.300000  0.000000      2.000000
 -0.300000 -0.250000  0.000000      2.000000
  0.350000  0.050000  0.000000      2.000000
  0.300000  0.350000  0.000000      2.000000
 -0.050000  0.300000  0.000000      2.000000
  0.300000 -0.050000  0.000000      2.000000
 -0.050000 -0.350000  0.000000      2.000000
 -0.350000 -0.300000  0.000000      2.000000
  0.400000  0.050000  0.000000      2.000000
  0.350000  0.400000  0.000000      2.000000
 -0.050000  0.350000  0.000000      2.000000
  0.350000 -0.050000  0.000000      2.000000
 -0.050000 -0.400000  0.000000      2.000000
 -0.400000 -0.350000  0.000000      2.000000
  0.450000  0.050000  0.000000      2.000000
  0.400000  0.450000  0.000000      2.000000
 -0.050000  0.400000  0.000000      2.000000
  0.400000 -0.050000  0.000000      2.000000
 -0.050000 -0.450000  0.000000      2.000000
 -0.450000 -0.400000  0.000000      2.000000
  0.500000  0.050000  0.000000      2.000000
  0.450000  0.500000  0.000000      2.000000
 -0.050000  0.450000  0.000000      2.000000
  0.450000 -0.050000  0.000000      2.000000
 -0.050000  0.500000  0.000000      2.000000
  0.500000 -0.450000  0.000000      2.000000
  0.200000  0.100000  0.000000      2.000000
  0.100000  0.200000  0.000000      2.000000
 -0.100000  0.100000  0.000000      2.000000
  0.250000  0.100000  0.000000      2.000000
  0.150000  0.250000  0.000000      2.000000
 -0.100000  0.150000  0.000000      2.000000
  0.150000 -0.100000  0.000000      2.000000
 -0.100000 -0.250000  0.000000      2.000000
 -0.250000 -0.150000  0.000000      2.000000
  0.300000  0.100000  0.000000      2.000000
  0.200000  0.300000  0.000000      2.000000
 -0.100000  0.200000  0.000000      2.000000
  0.200000 -0.100000  0.000000      2.000000
 -0.100000 -0.300000  0.000000      2.000000
 -0.300000 -0.200000  0.000000      2.000000
  0.350000  0.100000  0.000000      2.000000
  0.250000  0.350000  0.000000      2.000000
 -0.100000  0.250000  0.000000      2.000000
  0.250000 -0.100000  0.000000      2.000000
 -0.100000 -0.350000  0.000000      2.000000
 -0.350000 -0.250000  0.000000      2.000000
  0.400000  0.100000  0.000000      2.000000
  0.300000  0.400000  0.000000      2.000000
 -0.100000  0.300000  0.000000      2.000000
  0.300000 -0.100000  0.000000      2.000000
 -0.100000 -0.400000  0.000000      2.000000
 -0.400000 -0.300000  0.000000      2.000000
  0.450000  0.100000  0.000000      2.000000
  0.350000  0.450000  0.000000      2.000000
 -0.100000  0.350000  0.000000      2.000000
  0.350000 -0.100000  0.000000      2.000000
 -0.100000 -0.450000  0.000000      2.000000
 -0.450000 -0.350000  0.000000      2.000000
  0.500000  0.100000  0.000000      2.000000
  0.400000  0.500000  0.000000      2.000000
 -0.100000  0.400000  0.000000      2.000000
  0.400000 -0.100000  0.000000      2.000000
 -0.100000  0.500000  0.000000      2.000000
  0.500000 -0.400000  0.000000      2.000000
 -0.450000  0.100000  0.000000      2.000000
  0.450000 -0.450000  0.000000      2.000000
 -0.100000  0.450000  0.000000      2.000000
  0.300000  0.150000  0.000000      2.000000
  0.150000  0.300000  0.000000      2.000000
 -0.150000  0.150000  0.000000      2.000000
  0.350000  0.150000  0.000000      2.000000
  0.200000  0.350000  0.000000      2.000000
 -0.150000  0.200000  0.000000      2.000000
  0.200000 -0.150000  0.000000      2.000000
 -0.150000 -0.350000  0.000000      2.000000
 -0.350000 -0.200000  0.000000      2.000000
  0.400000  0.150000  0.000000      2.000000
  0.250000  0.400000  0.000000      2.000000
 -0.150000  0.250000  0.000000      2.000000
  0.250000 -0.150000  0.000000      2.000000
 -0.150000 -0.400000  0.000000      2.000000
 -0.400000 -0.250000  0.000000      2.000000
  0.450000  0.150000  0.000000      2.000000
  0.300000  0.450000  0.000000      2.000000
 -0.150000  0.300000  0.000000      2.000000
  0.300000 -0.150000  0.000000      2.000000
 -0.150000 -0.450000  0.000000      2.000000
 -0.450000 -0.300000  0.000000      2.000000
  0.500000  0.150000  0.000000      2.000000
  0.350000  0.500000  0.000000      2.000000
 -0.150000  0.350000  0.000000      2.000000
  0.350000 -0.150000  0.000000      2.000000
 -0.150000  0.500000  0.000000      2.000000
  0.500000 -0.350000  0.000000      2.000000
 -0.450000  0.150000  0.000000      2.000000
  0.400000 -0.450000  0.000000      2.000000
 -0.150000  0.400000  0.000000      2.000000
  0.400000 -0.150000  0.000000      2.000000
 -0.150000  0.450000  0.000000      2.000000
  0.450000 -0.400000  0.000000      2.000000
  0.400000  0.200000  0.000000      2.000000
  0.200000  0.400000  0.000000      2.000000
 -0.200000  0.200000  0.000000      2.000000
  0.450000  0.200000  0.000000      2.000000
  0.250000  0.450000  0.000000      2.000000
 -0.200000  0.250000  0.000000      2.000000
  0.250000 -0.200000  0.000000      2.000000
 -0.200000 -0.450000  0.000000      2.000000
 -0.450000 -0.250000  0.000000      2.000000
  0.500000  0.200000  0.000000      2.000000
  0.300000  0.500000  0.000000      2.000000
 -0.200000  0.300000  0.000000      2.000000
  0.300000 -0.200000  0.000000      2.000000
 -0.200000  0.500000  0.000000      2.000000
  0.500000 -0.300000  0.000000      2.000000
 -0.450000  0.200000  0.000000      2.000000
  0.350000 -0.450000  0.000000      2.000000
 -0.200000  0.350000  0.000000      2.000000
  0.350000 -0.200000  0.000000      2.000000
 -0.200000  0.450000  0.000000      2.000000
  0.450000 -0.350000  0.000000      2.000000
 -0.400000  0.200000  0.000000      2.000000
  0.400000 -0.400000  0.000000      2.000000
 -0.200000  0.400000  0.000000      2.000000
  0.500000  0.250000  0.000000      2.000000
  0.250000  0.500000  0.000000      2.000000
 -0.250000  0.250000  0.000000      2.000000
 -0.450000  0.250000  0.000000      2.000000
  0.300000 -0.450000  0.000000      2.000000
 -0.250000  0.300000  0.000000      2.000000
  0.300000 -0.250000  0.000000      2.000000
 -0.250000  0.450000  0.000000      2.000000
  0.450000 -0.300000  0.000000      2.000000
 -0.400000  0.250000  0.000000      2.000000
  0.350000 -0.400000  0.000000      2.000000
 -0.250000  0.350000  0.000000      2.000000
  0.350000 -0.250000  0.000000      2.000000
 -0.250000  0.400000  0.000000      2.000000
  0.400000 -0.350000  0.000000      2.000000
 -0.400000  0.300000  0.000000      2.000000
  0.300000 -0.400000  0.000000      2.000000
 -0.300000  0.300000  0.000000      2.000000
 -0.350000  0.300000  0.000000      2.000000
  0.350000 -0.350000  0.000000      2.000000
 -0.300000  0.350000  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.017498 -0.010103  0.000000      2.000000
  0.017498  0.010103  0.000000      2.000000
  0.000000  0.020205  0.000000      2.000000
  0.034996 -0.020205  0.000000      2.000000
  0.034996  0.020205  0.000000      2.000000
  0.000000  0.040410  0.000000      2.000000
  0.052494 -0.030308  0.000000      2.000000
  0.052494  0.030308  0.000000      2.000000
  0.000000  0.060615  0.000000      2.000000
  0.069992 -0.040410  0.000000      2.000000
  0.069992  0.040410  0.000000      2.000000
  0.000000  0.080820  0.000000      2.000000
  0.087490 -0.050513  0.000000      2.000000
  0.087490  0.050513  0.000000      2.000000
  0.000000  0.101025  0.000000      2.000000
  0.104988 -0.060615  0.000000      2.000000
  0.104988  0.060615  0.000000      2.000000
  0.000000  0.121230  0.000000      2.000000
  0.122486 -0.070718  0.000000      2.000000
  0.122486  0.070718  0.000000      2.000000
  0.000000  0.141435  0.000000      2.000000
  0.139984 -0.080820  0.000000      2.000000
  0.139984  0.080820  0.000000      2.000000
  0.000000  0.161640  0.000000      2.000000
  0.157483 -0.090923  0.000000      2.000000
  0.157483  0.090923  0.000000      2.000000
  0.000000  0.181845  0.000000      2.000000
  0.174981 -0.101025  0.000000      1.000000
  0.174981  0.101025  0.000000      1.000000
  0.000000  0.202050  0.000000      1.000000
  0.034996 -0.000000  0.000000      2.000000
  0.017498  0.030308  0.000000      2.000000
 -0.017498  0.030308  0.000000      2.000000
  0.052494 -0.010103  0.000000      2.000000
  0.034996  0.040410  0.000000      2.000000
 -0.017498  0.050513  0.000000      2.000000
  0.034996 -0.040410  0.000000      2.000000
 -0.017498 -0.050513  0.000000      2.000000
 -0.052494 -0.010103  0.000000      2.000000
  0.069992 -0.020205  0.000000      2.000000
  0.052494  0.050513  0.000000      2.000000
 -0.017498  0.070718  0.000000      2.000000
  0.052494 -0.050513  0.000000      2.000000
 -0.017498 -0.070718  0.000000      2.000000
 -0.069992 -0.020205  0.000000      2.000000
  0.087490 -0.030308  0.000000      2.000000
  0.069992  0.060615  0.000000      2.000000
 -0.017498  0.090923  0.000000      2.000000
  0.069992 -0.060615  0.000000      2.000000
 -0.017498 -0.090923  0.000000      2.000000
 -0.087490 -0.030308  0.000000      2.000000
  0.104988 -0.040410  0.000000      2.000000
  0.087490  0.070718  0.000000      2.000000
 -0.017498  0.111128  0.000000      2.000000
  0.087490 -0.070718  0.000000      2.000000
 -0.017498 -0.111128  0.000000      2.000000
 -0.104988 -0.040410  0.000000      2.000000
  0.122486 -0.050513  0.000000      2.000000
  0.104988  0.080820  0.000000      2.000000
 -0.017498  0.131333  0.000000      2.000000
  0.104988 -0.080820  0.000000      2.000000
 -0.017498 -0.131333  0.000000      2.000000
 -0.122486 -0.050513  0.000000      2.000000
  0.139984 -0.060615  0.000000      2.000000
  0.122486  0.090923  0.000000      2.000000
 -0.017498  0.151538  0.000000      2.000000
  0.122486 -0.090923  0.000000      2.000000
 -0.017498 -0.151538  0.000000      2.000000
 -0.139984 -0.060615  0.000000      2.000000
  0.157483 -0.070718  0.000000      2.000000
  0.139984  0.101025  0.000000      2.000000
 -0.017498  0.171743  0.000000      2.000000
  0.139984 -0.101025  0.000000      2.000000
 -0.017498 -0.171743  0.000000      2.000000
 -0.157483 -0.070718  0.000000      2.000000
  0.174981 -0.080820  0.000000      2.000000
  0.157483  0.111128  0.000000      2.000000
 -0.017498  0.191948  0.000000      2.000000
  0.157483 -0.111128  0.000000      2.000000
 -0.017498  0.212153  0.000000      2.000000
  0.174981 -0.282870  0.000000      2.000000
  0.069992  0.000000  0.000000      2.000000
  0.034996  0.060615  0.000000      2.000000
 -0.034996  0.060615  0.000000      2.000000
  0.087490 -0.010103  0.000000      2.000000
  0.052494  0.070718  0.000000      2.000000
 -0.034996  0.080820  0.000000      2.000000
  0.052494 -0.070718  0.000000      2.000000
 -0.034996 -0.080820  0.000000      2.000000
 -0.087490 -0.010103  0.000000      2.000000
  0.104988 -0.020205  0.000000      2.000000
  0.069992  0.080820  0.000000      2.000000
 -0.034996  0.101025  0.000000      2.000000
  0.069992 -0.080820  0.000000      2.000000
 -0.034996 -0.101025  0.000000      2.000000
 -0.104988 -0.020205  0.000000      2.000000
  0.122486 -0.030308  0.000000      2.000000
  0.087490  0.090923  0.000000      2.000000
 -0.034996  0.121230  0.000000      2.000000
  0.087490 -0.090923  0.000000      2.000000
 -0.034996 -0.121230  0.000000      2.000000
 -0.122486 -0.030308  0.000000      2.000000
  0.139984 -0.040410  0.000000      2.000000
  0.104988  0.101025  0.000000      2.000000
 -0.034996  0.141435  0.000000      2.000000
  0.104988 -0.101025  0.000000      2.000000
 -0.034996 -0.141435  0.000000      2.000000
 -0.139984 -0.040410  0.000000      2.000000
  0.157483 -0.050513  0.000000      2.000000
  0.122486  0.111128  0.000000      2.000000
 -0.034996  0.161640  0.000000      2.000000
  0.122486 -0.111128  0.000000      2.000000
 -0.034996 -0.161640  0.000000      2.000000
 -0.157483 -0.050513  0.000000      2.000000
  0.174981 -0.060615  0.000000      2.000000
  0.139984  0.121230  0.000000      2.000000
 -0.034996  0.181845  0.000000      2.000000
  0.139984 -0.121230  0.000000      2.000000
 -0.034996  0.222255  0.000000      2.000000
  0.174981 -0.262665  0.000000      2.000000
 -0.157483  0.131333  0.000000      2.000000
  0.157483 -0.272768  0.000000      2.000000
 -0.034996  0.202050  0.000000      2.000000
  0.104988  0.000000  0.000000      2.000000
  0.052494  0.090923  0.000000      2.000000
 -0.052494  0.090923  0.000000      2.000000
  0.122486 -0.010103  0.000000      2.000000
  0.069992  0.101025  0.000000      2.000000
 -0.052494  0.111128  0.000000      2.000000
  0.069992 -0.101025  0.000000      2.000000
 -0.052494 -0.111128  0.000000      2.000000
 -0.122486 -0.010103  0.000000      2.000000
  0.139984 -0.020205  0.000000      2.000000
  0.087490  0.111128  0.000000      2.000000
 -0.052494  0.131333  0.000000      2.000000
  0.087490 -0.111128  0.000000      2.000000
 -0.052494 -0.131333  0.000000      2.000000
 -0.139984 -0.020205  0.000000      2.000000
  0.157483 -0.030308  0.000000      2.000000
  0.104988  0.121230  0.000000      2.000000
 -0.052494  0.151538  0.000000      2.000000
  0.104988 -0.121230  0.000000      2.000000
 -0.052494 -0.151538  0.000000      2.000000
 -0.157483 -0.030308  0.000000      2.000000
  0.174981 -0.040410  0.000000      2.000000
  0.122486  0.131333  0.000000      2.000000
 -0.052494  0.171743  0.000000      2.000000
  0.122486 -0.131333  0.000000      2.000000
 -0.052494  0.232358  0.000000      2.000000
  0.174981 -0.242460  0.000000      2.000000
 -0.157483  0.151538  0.000000      2.000000
  0.139984 -0.262665  0.000000      2.000000
 -0.052494  0.191948  0.000000      2.000000
  0.139984 -0.141435  0.000000      2.000000
 -0.052494  0.212153  0.000000      2.000000
  0.157483 -0.252563  0.000000      2.000000
  0.139984  0.000000  0.000000      2.000000
  0.069992  0.121230  0.000000      2.000000
 -0.069992  0.121230  0.000000      2.000000
  0.157483 -0.010103  0.000000      2.000000
  0.087490  0.131333  0.000000      2.000000
 -0.069992  0.141435  0.000000      2.000000
  0.087490 -0.131333  0.000000      2.000000
 -0.069992 -0.141435  0.000000      2.000000
 -0.157483 -0.010103  0.000000      2.000000
  0.174981 -0.020205  0.000000      2.000000
  0.104988  0.141435  0.000000      2.000000
 -0.069992  0.161640  0.000000      2.000000
  0.104988 -0.141435  0.000000      2.000000
 -0.069992  0.242460  0.000000      2.000000
  0.174981 -0.222255  0.000000      2.000000
 -0.157483  0.171743  0.000000      2.000000
  0.122486 -0.252563  0.000000      2.000000
 -0.069992  0.181845  0.000000      2.000000
  0.122486 -0.151538  0.000000      2.000000
 -0.069992  0.222255  0.000000      2.000000
  0.157483 -0.232358  0.000000      2.000000
 -0.139984  0.161640  0.000000      2.000000
  0.139984 -0.242460  0.000000      2.000000
 -0.069992  0.202050  0.000000      2.000000
  0.174981  0.000000  0.000000      2.000000
  0.087490  0.151538  0.000000      2.000000
 -0.087490  0.151538  0.000000      2.000000
 -0.157483  0.191948  0.000000      2.000000
  0.104988 -0.242460  0.000000      2.000000
 -0.087490  0.171743  0.000000      2.000000
  0.104988 -0.161640  0.000000      2.000000
 -0.087490  0.232358  0.000000      2.000000
  0.157483 -0.212153  0.000000      2.000000
 -0.139984  0.181845  0.000000      2.000000
  0.122486 -0.232358  0.000000      2.000000
 -0.087490  0.191948  0.000000      2.000000
  0.122486 -0.171743  0.000000      2.000000
 -0.087490  0.212153  0.000000      2.000000
  0.139984 -0.222255  0.000000      2.000000
 -0.139984  0.202050  0.000000      2.000000
  0.104988 -0.222255  0.000000      2.000000
 -0.104988  0.181845  0.000000      2.000000
 -0.122486  0.191948  0.000000      2.000000
  0.122486 -0.212153  0.000000      2.000000
 -0.104988  0.202050  0.000000      2.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found    400 k-points in 1st BZ
 the following    400 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.00250000   1 t-inv F
  0.050000  0.000000  0.000000    0.00250000   2 t-inv F
  0.050000  0.050000  0.000000    0.00250000   3 t-inv F
  0.000000  0.050000  0.000000    0.00250000   4 t-inv F
  0.100000  0.000000  0.000000    0.00250000   5 t-inv F
  0.100000  0.100000  0.000000    0.00250000   6 t-inv F
  0.000000  0.100000  0.000000    0.00250000   7 t-inv F
  0.150000  0.000000  0.000000    0.00250000   8 t-inv F
  0.150000  0.150000  0.000000    0.00250000   9 t-inv F
  0.000000  0.150000  0.000000    0.00250000  10 t-inv F
  0.200000  0.000000  0.000000    0.00250000  11 t-inv F
  0.200000  0.200000  0.000000    0.00250000  12 t-inv F
  0.000000  0.200000  0.000000    0.00250000  13 t-inv F
  0.250000  0.000000  0.000000    0.00250000  14 t-inv F
  0.250000  0.250000  0.000000    0.00250000  15 t-inv F
  0.000000  0.250000  0.000000    0.00250000  16 t-inv F
  0.300000  0.000000  0.000000    0.00250000  17 t-inv F
  0.300000  0.300000  0.000000    0.00250000  18 t-inv F
  0.000000  0.300000  0.000000    0.00250000  19 t-inv F
  0.350000 -0.000000  0.000000    0.00250000  20 t-inv F
  0.350000  0.350000  0.000000    0.00250000  21 t-inv F
  0.000000  0.350000  0.000000    0.00250000  22 t-inv F
  0.400000  0.000000  0.000000    0.00250000  23 t-inv F
  0.400000  0.400000  0.000000    0.00250000  24 t-inv F
  0.000000  0.400000  0.000000    0.00250000  25 t-inv F
  0.450000  0.000000  0.000000    0.00250000  26 t-inv F
  0.450000  0.450000  0.000000    0.00250000  27 t-inv F
  0.000000  0.450000  0.000000    0.00250000  28 t-inv F
  0.500000  0.000000  0.000000    0.00250000  29 t-inv F
  0.500000  0.500000  0.000000    0.00250000  30 t-inv F
  0.000000  0.500000  0.000000    0.00250000  31 t-inv F
  0.100000  0.050000  0.000000    0.00250000  32 t-inv F
  0.050000  0.100000  0.000000    0.00250000  33 t-inv F
 -0.050000  0.050000  0.000000    0.00250000  34 t-inv F
  0.150000  0.050000  0.000000    0.00250000  35 t-inv F
  0.100000  0.150000  0.000000    0.00250000  36 t-inv F
 -0.050000  0.100000  0.000000    0.00250000  37 t-inv F
  0.100000 -0.050000  0.000000    0.00250000  38 t-inv F
 -0.050000 -0.150000  0.000000    0.00250000  39 t-inv F
 -0.150000 -0.100000  0.000000    0.00250000  40 t-inv F
  0.200000  0.050000  0.000000    0.00250000  41 t-inv F
  0.150000  0.200000  0.000000    0.00250000  42 t-inv F
 -0.050000  0.150000  0.000000    0.00250000  43 t-inv F
  0.150000 -0.050000  0.000000    0.00250000  44 t-inv F
 -0.050000 -0.200000  0.000000    0.00250000  45 t-inv F
 -0.200000 -0.150000  0.000000    0.00250000  46 t-inv F
  0.250000  0.050000  0.000000    0.00250000  47 t-inv F
  0.200000  0.250000  0.000000    0.00250000  48 t-inv F
 -0.050000  0.200000  0.000000    0.00250000  49 t-inv F
  0.200000 -0.050000  0.000000    0.00250000  50 t-inv F
 -0.050000 -0.250000  0.000000    0.00250000  51 t-inv F
 -0.250000 -0.200000  0.000000    0.00250000  52 t-inv F
  0.300000  0.050000  0.000000    0.00250000  53 t-inv F
  0.250000  0.300000  0.000000    0.00250000  54 t-inv F
 -0.050000  0.250000  0.000000    0.00250000  55 t-inv F
  0.250000 -0.050000  0.000000    0.00250000  56 t-inv F
 -0.050000 -0.300000  0.000000    0.00250000  57 t-inv F
 -0.300000 -0.250000  0.000000    0.00250000  58 t-inv F
  0.350000  0.050000  0.000000    0.00250000  59 t-inv F
  0.300000  0.350000  0.000000    0.00250000  60 t-inv F
 -0.050000  0.300000  0.000000    0.00250000  61 t-inv F
  0.300000 -0.050000  0.000000    0.00250000  62 t-inv F
 -0.050000 -0.350000  0.000000    0.00250000  63 t-inv F
 -0.350000 -0.300000  0.000000    0.00250000  64 t-inv F
  0.400000  0.050000  0.000000    0.00250000  65 t-inv F
  0.350000  0.400000  0.000000    0.00250000  66 t-inv F
 -0.050000  0.350000  0.000000    0.00250000  67 t-inv F
  0.350000 -0.050000  0.000000    0.00250000  68 t-inv F
 -0.050000 -0.400000  0.000000    0.00250000  69 t-inv F
 -0.400000 -0.350000  0.000000    0.00250000  70 t-inv F
  0.450000  0.050000  0.000000    0.00250000  71 t-inv F
  0.400000  0.450000  0.000000    0.00250000  72 t-inv F
 -0.050000  0.400000  0.000000    0.00250000  73 t-inv F
  0.400000 -0.050000  0.000000    0.00250000  74 t-inv F
 -0.050000 -0.450000  0.000000    0.00250000  75 t-inv F
 -0.450000 -0.400000  0.000000    0.00250000  76 t-inv F
  0.500000  0.050000  0.000000    0.00250000  77 t-inv F
  0.450000  0.500000  0.000000    0.00250000  78 t-inv F
 -0.050000  0.450000  0.000000    0.00250000  79 t-inv F
  0.450000 -0.050000  0.000000    0.00250000  80 t-inv F
 -0.050000  0.500000  0.000000    0.00250000  81 t-inv F
  0.500000 -0.450000  0.000000    0.00250000  82 t-inv F
  0.200000  0.100000  0.000000    0.00250000  83 t-inv F
  0.100000  0.200000  0.000000    0.00250000  84 t-inv F
 -0.100000  0.100000  0.000000    0.00250000  85 t-inv F
  0.250000  0.100000  0.000000    0.00250000  86 t-inv F
  0.150000  0.250000  0.000000    0.00250000  87 t-inv F
 -0.100000  0.150000  0.000000    0.00250000  88 t-inv F
  0.150000 -0.100000  0.000000    0.00250000  89 t-inv F
 -0.100000 -0.250000  0.000000    0.00250000  90 t-inv F
 -0.250000 -0.150000  0.000000    0.00250000  91 t-inv F
  0.300000  0.100000  0.000000    0.00250000  92 t-inv F
  0.200000  0.300000  0.000000    0.00250000  93 t-inv F
 -0.100000  0.200000  0.000000    0.00250000  94 t-inv F
  0.200000 -0.100000  0.000000    0.00250000  95 t-inv F
 -0.100000 -0.300000  0.000000    0.00250000  96 t-inv F
 -0.300000 -0.200000  0.000000    0.00250000  97 t-inv F
  0.350000  0.100000  0.000000    0.00250000  98 t-inv F
  0.250000  0.350000  0.000000    0.00250000  99 t-inv F
 -0.100000  0.250000  0.000000    0.00250000 100 t-inv F
  0.250000 -0.100000  0.000000    0.00250000 101 t-inv F
 -0.100000 -0.350000  0.000000    0.00250000 102 t-inv F
 -0.350000 -0.250000  0.000000    0.00250000 103 t-inv F
  0.400000  0.100000  0.000000    0.00250000 104 t-inv F
  0.300000  0.400000  0.000000    0.00250000 105 t-inv F
 -0.100000  0.300000  0.000000    0.00250000 106 t-inv F
  0.300000 -0.100000  0.000000    0.00250000 107 t-inv F
 -0.100000 -0.400000  0.000000    0.00250000 108 t-inv F
 -0.400000 -0.300000  0.000000    0.00250000 109 t-inv F
  0.450000  0.100000  0.000000    0.00250000 110 t-inv F
  0.350000  0.450000  0.000000    0.00250000 111 t-inv F
 -0.100000  0.350000  0.000000    0.00250000 112 t-inv F
  0.350000 -0.100000  0.000000    0.00250000 113 t-inv F
 -0.100000 -0.450000  0.000000    0.00250000 114 t-inv F
 -0.450000 -0.350000  0.000000    0.00250000 115 t-inv F
  0.500000  0.100000  0.000000    0.00250000 116 t-inv F
  0.400000  0.500000  0.000000    0.00250000 117 t-inv F
 -0.100000  0.400000  0.000000    0.00250000 118 t-inv F
  0.400000 -0.100000  0.000000    0.00250000 119 t-inv F
 -0.100000  0.500000  0.000000    0.00250000 120 t-inv F
  0.500000 -0.400000  0.000000    0.00250000 121 t-inv F
 -0.450000  0.100000  0.000000    0.00250000 122 t-inv F
  0.450000 -0.450000  0.000000    0.00250000 123 t-inv F
 -0.100000  0.450000  0.000000    0.00250000 124 t-inv F
  0.300000  0.150000  0.000000    0.00250000 125 t-inv F
  0.150000  0.300000  0.000000    0.00250000 126 t-inv F
 -0.150000  0.150000  0.000000    0.00250000 127 t-inv F
  0.350000  0.150000  0.000000    0.00250000 128 t-inv F
  0.200000  0.350000  0.000000    0.00250000 129 t-inv F
 -0.150000  0.200000  0.000000    0.00250000 130 t-inv F
  0.200000 -0.150000  0.000000    0.00250000 131 t-inv F
 -0.150000 -0.350000  0.000000    0.00250000 132 t-inv F
 -0.350000 -0.200000  0.000000    0.00250000 133 t-inv F
  0.400000  0.150000  0.000000    0.00250000 134 t-inv F
  0.250000  0.400000  0.000000    0.00250000 135 t-inv F
 -0.150000  0.250000  0.000000    0.00250000 136 t-inv F
  0.250000 -0.150000  0.000000    0.00250000 137 t-inv F
 -0.150000 -0.400000  0.000000    0.00250000 138 t-inv F
 -0.400000 -0.250000  0.000000    0.00250000 139 t-inv F
  0.450000  0.150000  0.000000    0.00250000 140 t-inv F
  0.300000  0.450000  0.000000    0.00250000 141 t-inv F
 -0.150000  0.300000  0.000000    0.00250000 142 t-inv F
  0.300000 -0.150000  0.000000    0.00250000 143 t-inv F
 -0.150000 -0.450000  0.000000    0.00250000 144 t-inv F
 -0.450000 -0.300000  0.000000    0.00250000 145 t-inv F
  0.500000  0.150000  0.000000    0.00250000 146 t-inv F
  0.350000  0.500000  0.000000    0.00250000 147 t-inv F
 -0.150000  0.350000  0.000000    0.00250000 148 t-inv F
  0.350000 -0.150000  0.000000    0.00250000 149 t-inv F
 -0.150000  0.500000  0.000000    0.00250000 150 t-inv F
  0.500000 -0.350000  0.000000    0.00250000 151 t-inv F
 -0.450000  0.150000  0.000000    0.00250000 152 t-inv F
  0.400000 -0.450000  0.000000    0.00250000 153 t-inv F
 -0.150000  0.400000  0.000000    0.00250000 154 t-inv F
  0.400000 -0.150000  0.000000    0.00250000 155 t-inv F
 -0.150000  0.450000  0.000000    0.00250000 156 t-inv F
  0.450000 -0.400000  0.000000    0.00250000 157 t-inv F
  0.400000  0.200000  0.000000    0.00250000 158 t-inv F
  0.200000  0.400000  0.000000    0.00250000 159 t-inv F
 -0.200000  0.200000  0.000000    0.00250000 160 t-inv F
  0.450000  0.200000  0.000000    0.00250000 161 t-inv F
  0.250000  0.450000  0.000000    0.00250000 162 t-inv F
 -0.200000  0.250000  0.000000    0.00250000 163 t-inv F
  0.250000 -0.200000  0.000000    0.00250000 164 t-inv F
 -0.200000 -0.450000  0.000000    0.00250000 165 t-inv F
 -0.450000 -0.250000  0.000000    0.00250000 166 t-inv F
  0.500000  0.200000  0.000000    0.00250000 167 t-inv F
  0.300000  0.500000  0.000000    0.00250000 168 t-inv F
 -0.200000  0.300000  0.000000    0.00250000 169 t-inv F
  0.300000 -0.200000  0.000000    0.00250000 170 t-inv F
 -0.200000  0.500000  0.000000    0.00250000 171 t-inv F
  0.500000 -0.300000  0.000000    0.00250000 172 t-inv F
 -0.450000  0.200000  0.000000    0.00250000 173 t-inv F
  0.350000 -0.450000  0.000000    0.00250000 174 t-inv F
 -0.200000  0.350000  0.000000    0.00250000 175 t-inv F
  0.350000 -0.200000  0.000000    0.00250000 176 t-inv F
 -0.200000  0.450000  0.000000    0.00250000 177 t-inv F
  0.450000 -0.350000  0.000000    0.00250000 178 t-inv F
 -0.400000  0.200000  0.000000    0.00250000 179 t-inv F
  0.400000 -0.400000  0.000000    0.00250000 180 t-inv F
 -0.200000  0.400000  0.000000    0.00250000 181 t-inv F
  0.500000  0.250000  0.000000    0.00250000 182 t-inv F
  0.250000  0.500000  0.000000    0.00250000 183 t-inv F
 -0.250000  0.250000  0.000000    0.00250000 184 t-inv F
 -0.450000  0.250000  0.000000    0.00250000 185 t-inv F
  0.300000 -0.450000  0.000000    0.00250000 186 t-inv F
 -0.250000  0.300000  0.000000    0.00250000 187 t-inv F
  0.300000 -0.250000  0.000000    0.00250000 188 t-inv F
 -0.250000  0.450000  0.000000    0.00250000 189 t-inv F
  0.450000 -0.300000  0.000000    0.00250000 190 t-inv F
 -0.400000  0.250000  0.000000    0.00250000 191 t-inv F
  0.350000 -0.400000  0.000000    0.00250000 192 t-inv F
 -0.250000  0.350000  0.000000    0.00250000 193 t-inv F
  0.350000 -0.250000  0.000000    0.00250000 194 t-inv F
 -0.250000  0.400000  0.000000    0.00250000 195 t-inv F
  0.400000 -0.350000  0.000000    0.00250000 196 t-inv F
 -0.400000  0.300000  0.000000    0.00250000 197 t-inv F
  0.300000 -0.400000  0.000000    0.00250000 198 t-inv F
 -0.300000  0.300000  0.000000    0.00250000 199 t-inv F
 -0.350000  0.300000  0.000000    0.00250000 200 t-inv F
  0.350000 -0.350000  0.000000    0.00250000 201 t-inv F
 -0.300000  0.350000  0.000000    0.00250000 202 t-inv F
 -0.050000 -0.000000  0.000000    0.00250000   2 t-inv T
 -0.050000 -0.050000  0.000000    0.00250000   3 t-inv T
  0.000000 -0.050000  0.000000    0.00250000   4 t-inv T
 -0.100000  0.000000  0.000000    0.00250000   5 t-inv T
 -0.100000 -0.100000  0.000000    0.00250000   6 t-inv T
  0.000000 -0.100000  0.000000    0.00250000   7 t-inv T
 -0.150000  0.000000  0.000000    0.00250000   8 t-inv T
 -0.150000 -0.150000  0.000000    0.00250000   9 t-inv T
  0.000000 -0.150000  0.000000    0.00250000  10 t-inv T
 -0.200000  0.000000  0.000000    0.00250000  11 t-inv T
 -0.200000 -0.200000  0.000000    0.00250000  12 t-inv T
  0.000000 -0.200000  0.000000    0.00250000  13 t-inv T
 -0.250000  0.000000  0.000000    0.00250000  14 t-inv T
 -0.250000 -0.250000  0.000000    0.00250000  15 t-inv T
  0.000000 -0.250000  0.000000    0.00250000  16 t-inv T
 -0.300000  0.000000  0.000000    0.00250000  17 t-inv T
 -0.300000 -0.300000  0.000000    0.00250000  18 t-inv T
  0.000000 -0.300000  0.000000    0.00250000  19 t-inv T
 -0.350000  0.000000  0.000000    0.00250000  20 t-inv T
 -0.350000 -0.350000  0.000000    0.00250000  21 t-inv T
  0.000000 -0.350000  0.000000    0.00250000  22 t-inv T
 -0.400000 -0.000000  0.000000    0.00250000  23 t-inv T
 -0.400000 -0.400000  0.000000    0.00250000  24 t-inv T
  0.000000 -0.400000  0.000000    0.00250000  25 t-inv T
 -0.450000 -0.000000  0.000000    0.00250000  26 t-inv T
 -0.450000 -0.450000  0.000000    0.00250000  27 t-inv T
  0.000000 -0.450000  0.000000    0.00250000  28 t-inv T
 -0.100000 -0.050000  0.000000    0.00250000  32 t-inv T
 -0.050000 -0.100000  0.000000    0.00250000  33 t-inv T
  0.050000 -0.050000  0.000000    0.00250000  34 t-inv T
 -0.150000 -0.050000  0.000000    0.00250000  35 t-inv T
 -0.100000 -0.150000  0.000000    0.00250000  36 t-inv T
  0.050000 -0.100000  0.000000    0.00250000  37 t-inv T
 -0.100000  0.050000  0.000000    0.00250000  38 t-inv T
  0.050000  0.150000  0.000000    0.00250000  39 t-inv T
  0.150000  0.100000  0.000000    0.00250000  40 t-inv T
 -0.200000 -0.050000  0.000000    0.00250000  41 t-inv T
 -0.150000 -0.200000  0.000000    0.00250000  42 t-inv T
  0.050000 -0.150000  0.000000    0.00250000  43 t-inv T
 -0.150000  0.050000  0.000000    0.00250000  44 t-inv T
  0.050000  0.200000  0.000000    0.00250000  45 t-inv T
  0.200000  0.150000  0.000000    0.00250000  46 t-inv T
 -0.250000 -0.050000  0.000000    0.00250000  47 t-inv T
 -0.200000 -0.250000  0.000000    0.00250000  48 t-inv T
  0.050000 -0.200000  0.000000    0.00250000  49 t-inv T
 -0.200000  0.050000  0.000000    0.00250000  50 t-inv T
  0.050000  0.250000  0.000000    0.00250000  51 t-inv T
  0.250000  0.200000  0.000000    0.00250000  52 t-inv T
 -0.300000 -0.050000  0.000000    0.00250000  53 t-inv T
 -0.250000 -0.300000  0.000000    0.00250000  54 t-inv T
  0.050000 -0.250000  0.000000    0.00250000  55 t-inv T
 -0.250000  0.050000  0.000000    0.00250000  56 t-inv T
  0.050000  0.300000  0.000000    0.00250000  57 t-inv T
  0.300000  0.250000  0.000000    0.00250000  58 t-inv T
 -0.350000 -0.050000  0.000000    0.00250000  59 t-inv T
 -0.300000 -0.350000  0.000000    0.00250000  60 t-inv T
  0.050000 -0.300000  0.000000    0.00250000  61 t-inv T
 -0.300000  0.050000  0.000000    0.00250000  62 t-inv T
  0.050000  0.350000  0.000000    0.00250000  63 t-inv T
  0.350000  0.300000  0.000000    0.00250000  64 t-inv T
 -0.400000 -0.050000  0.000000    0.00250000  65 t-inv T
 -0.350000 -0.400000  0.000000    0.00250000  66 t-inv T
  0.050000 -0.350000  0.000000    0.00250000  67 t-inv T
 -0.350000  0.050000  0.000000    0.00250000  68 t-inv T
  0.050000  0.400000  0.000000    0.00250000  69 t-inv T
  0.400000  0.350000  0.000000    0.00250000  70 t-inv T
 -0.450000 -0.050000  0.000000    0.00250000  71 t-inv T
 -0.400000 -0.450000  0.000000    0.00250000  72 t-inv T
  0.050000 -0.400000  0.000000    0.00250000  73 t-inv T
 -0.400000  0.050000  0.000000    0.00250000  74 t-inv T
  0.050000  0.450000  0.000000    0.00250000  75 t-inv T
  0.450000  0.400000  0.000000    0.00250000  76 t-inv T
 -0.500000 -0.050000  0.000000    0.00250000  77 t-inv T
 -0.450000 -0.500000  0.000000    0.00250000  78 t-inv T
  0.050000 -0.450000  0.000000    0.00250000  79 t-inv T
 -0.450000  0.050000  0.000000    0.00250000  80 t-inv T
  0.050000 -0.500000  0.000000    0.00250000  81 t-inv T
 -0.500000  0.450000  0.000000    0.00250000  82 t-inv T
 -0.200000 -0.100000  0.000000    0.00250000  83 t-inv T
 -0.100000 -0.200000  0.000000    0.00250000  84 t-inv T
  0.100000 -0.100000  0.000000    0.00250000  85 t-inv T
 -0.250000 -0.100000  0.000000    0.00250000  86 t-inv T
 -0.150000 -0.250000  0.000000    0.00250000  87 t-inv T
  0.100000 -0.150000  0.000000    0.00250000  88 t-inv T
 -0.150000  0.100000  0.000000    0.00250000  89 t-inv T
  0.100000  0.250000  0.000000    0.00250000  90 t-inv T
  0.250000  0.150000  0.000000    0.00250000  91 t-inv T
 -0.300000 -0.100000  0.000000    0.00250000  92 t-inv T
 -0.200000 -0.300000  0.000000    0.00250000  93 t-inv T
  0.100000 -0.200000  0.000000    0.00250000  94 t-inv T
 -0.200000  0.100000  0.000000    0.00250000  95 t-inv T
  0.100000  0.300000  0.000000    0.00250000  96 t-inv T
  0.300000  0.200000  0.000000    0.00250000  97 t-inv T
 -0.350000 -0.100000  0.000000    0.00250000  98 t-inv T
 -0.250000 -0.350000  0.000000    0.00250000  99 t-inv T
  0.100000 -0.250000  0.000000    0.00250000 100 t-inv T
 -0.250000  0.100000  0.000000    0.00250000 101 t-inv T
  0.100000  0.350000  0.000000    0.00250000 102 t-inv T
  0.350000  0.250000  0.000000    0.00250000 103 t-inv T
 -0.400000 -0.100000  0.000000    0.00250000 104 t-inv T
 -0.300000 -0.400000  0.000000    0.00250000 105 t-inv T
  0.100000 -0.300000  0.000000    0.00250000 106 t-inv T
 -0.300000  0.100000  0.000000    0.00250000 107 t-inv T
  0.100000  0.400000  0.000000    0.00250000 108 t-inv T
  0.400000  0.300000  0.000000    0.00250000 109 t-inv T
 -0.450000 -0.100000  0.000000    0.00250000 110 t-inv T
 -0.350000 -0.450000  0.000000    0.00250000 111 t-inv T
  0.100000 -0.350000  0.000000    0.00250000 112 t-inv T
 -0.350000  0.100000  0.000000    0.00250000 113 t-inv T
  0.100000  0.450000  0.000000    0.00250000 114 t-inv T
  0.450000  0.350000  0.000000    0.00250000 115 t-inv T
 -0.500000 -0.100000  0.000000    0.00250000 116 t-inv T
 -0.400000 -0.500000  0.000000    0.00250000 117 t-inv T
  0.100000 -0.400000  0.000000    0.00250000 118 t-inv T
 -0.400000  0.100000  0.000000    0.00250000 119 t-inv T
  0.100000 -0.500000  0.000000    0.00250000 120 t-inv T
 -0.500000  0.400000  0.000000    0.00250000 121 t-inv T
  0.450000 -0.100000  0.000000    0.00250000 122 t-inv T
 -0.450000  0.450000  0.000000    0.00250000 123 t-inv T
  0.100000 -0.450000  0.000000    0.00250000 124 t-inv T
 -0.300000 -0.150000  0.000000    0.00250000 125 t-inv T
 -0.150000 -0.300000  0.000000    0.00250000 126 t-inv T
  0.150000 -0.150000  0.000000    0.00250000 127 t-inv T
 -0.350000 -0.150000  0.000000    0.00250000 128 t-inv T
 -0.200000 -0.350000  0.000000    0.00250000 129 t-inv T
  0.150000 -0.200000  0.000000    0.00250000 130 t-inv T
 -0.200000  0.150000  0.000000    0.00250000 131 t-inv T
  0.150000  0.350000  0.000000    0.00250000 132 t-inv T
  0.350000  0.200000  0.000000    0.00250000 133 t-inv T
 -0.400000 -0.150000  0.000000    0.00250000 134 t-inv T
 -0.250000 -0.400000  0.000000    0.00250000 135 t-inv T
  0.150000 -0.250000  0.000000    0.00250000 136 t-inv T
 -0.250000  0.150000  0.000000    0.00250000 137 t-inv T
  0.150000  0.400000  0.000000    0.00250000 138 t-inv T
  0.400000  0.250000  0.000000    0.00250000 139 t-inv T
 -0.450000 -0.150000  0.000000    0.00250000 140 t-inv T
 -0.300000 -0.450000  0.000000    0.00250000 141 t-inv T
  0.150000 -0.300000  0.000000    0.00250000 142 t-inv T
 -0.300000  0.150000  0.000000    0.00250000 143 t-inv T
  0.150000  0.450000  0.000000    0.00250000 144 t-inv T
  0.450000  0.300000  0.000000    0.00250000 145 t-inv T
 -0.500000 -0.150000  0.000000    0.00250000 146 t-inv T
 -0.350000 -0.500000  0.000000    0.00250000 147 t-inv T
  0.150000 -0.350000  0.000000    0.00250000 148 t-inv T
 -0.350000  0.150000  0.000000    0.00250000 149 t-inv T
  0.150000 -0.500000  0.000000    0.00250000 150 t-inv T
 -0.500000  0.350000  0.000000    0.00250000 151 t-inv T
  0.450000 -0.150000  0.000000    0.00250000 152 t-inv T
 -0.400000  0.450000  0.000000    0.00250000 153 t-inv T
  0.150000 -0.400000  0.000000    0.00250000 154 t-inv T
 -0.400000  0.150000  0.000000    0.00250000 155 t-inv T
  0.150000 -0.450000  0.000000    0.00250000 156 t-inv T
 -0.450000  0.400000  0.000000    0.00250000 157 t-inv T
 -0.400000 -0.200000  0.000000    0.00250000 158 t-inv T
 -0.200000 -0.400000  0.000000    0.00250000 159 t-inv T
  0.200000 -0.200000  0.000000    0.00250000 160 t-inv T
 -0.450000 -0.200000  0.000000    0.00250000 161 t-inv T
 -0.250000 -0.450000  0.000000    0.00250000 162 t-inv T
  0.200000 -0.250000  0.000000    0.00250000 163 t-inv T
 -0.250000  0.200000  0.000000    0.00250000 164 t-inv T
  0.200000  0.450000  0.000000    0.00250000 165 t-inv T
  0.450000  0.250000  0.000000    0.00250000 166 t-inv T
 -0.500000 -0.200000  0.000000    0.00250000 167 t-inv T
 -0.300000 -0.500000  0.000000    0.00250000 168 t-inv T
  0.200000 -0.300000  0.000000    0.00250000 169 t-inv T
 -0.300000  0.200000  0.000000    0.00250000 170 t-inv T
  0.200000 -0.500000  0.000000    0.00250000 171 t-inv T
 -0.500000  0.300000  0.000000    0.00250000 172 t-inv T
  0.450000 -0.200000  0.000000    0.00250000 173 t-inv T
 -0.350000  0.450000  0.000000    0.00250000 174 t-inv T
  0.200000 -0.350000  0.000000    0.00250000 175 t-inv T
 -0.350000  0.200000  0.000000    0.00250000 176 t-inv T
  0.200000 -0.450000  0.000000    0.00250000 177 t-inv T
 -0.450000  0.350000  0.000000    0.00250000 178 t-inv T
  0.400000 -0.200000  0.000000    0.00250000 179 t-inv T
 -0.400000  0.400000  0.000000    0.00250000 180 t-inv T
  0.200000 -0.400000  0.000000    0.00250000 181 t-inv T
 -0.500000 -0.250000  0.000000    0.00250000 182 t-inv T
 -0.250000 -0.500000  0.000000    0.00250000 183 t-inv T
  0.250000 -0.250000  0.000000    0.00250000 184 t-inv T
  0.450000 -0.250000  0.000000    0.00250000 185 t-inv T
 -0.300000  0.450000  0.000000    0.00250000 186 t-inv T
  0.250000 -0.300000  0.000000    0.00250000 187 t-inv T
 -0.300000  0.250000  0.000000    0.00250000 188 t-inv T
  0.250000 -0.450000  0.000000    0.00250000 189 t-inv T
 -0.450000  0.300000  0.000000    0.00250000 190 t-inv T
  0.400000 -0.250000  0.000000    0.00250000 191 t-inv T
 -0.350000  0.400000  0.000000    0.00250000 192 t-inv T
  0.250000 -0.350000  0.000000    0.00250000 193 t-inv T
 -0.350000  0.250000  0.000000    0.00250000 194 t-inv T
  0.250000 -0.400000  0.000000    0.00250000 195 t-inv T
 -0.400000  0.350000  0.000000    0.00250000 196 t-inv T
  0.400000 -0.300000  0.000000    0.00250000 197 t-inv T
 -0.300000  0.400000  0.000000    0.00250000 198 t-inv T
  0.300000 -0.300000  0.000000    0.00250000 199 t-inv T
  0.350000 -0.300000  0.000000    0.00250000 200 t-inv T
 -0.350000  0.350000  0.000000    0.00250000 201 t-inv T
  0.300000 -0.350000  0.000000    0.00250000 202 t-inv T


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




 Dimension of arrays:
   k-points           NKPTS =    202   k-points in BZ     NKDIM =    400   number of bands    NBANDS=     12
   number of dos      NEDOS =    301   number of ions     NIONS =      4
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  57600
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 115473
   dimension x,y,z NGX =    20 NGY =   20 NGZ =  144
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=  288
   support grid    NGXF=    80 NGYF=   80 NGZF=  576
   ions per type =               4
   NGX,Y,Z   is equivalent  to a cutoff of  11.64, 11.64, 10.88 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  23.27, 23.27, 21.76 a.u.

 SYSTEM =  Al Lattice Relaxation  HSE06-1/2x vdW-DF
 POSCAR =  Al                                      

 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  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.   4.66  4.66 35.88*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  291.1 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = -.5E-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   =      0    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.187E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  26.98
  Ionic Valenz
   ZVAL   =   3.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      12.0000    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 =     1;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     53    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 =  0.21E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.20     timestep for ELM

  volume/ion in A,a.u.               =      38.89       262.44
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.696897  1.316944  6.607878  0.485665
  Thomas-Fermi vector in A             =   1.780074
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   EXXOEP  =     0    0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
   LHFCALC =     T    Hartree Fock is set to
   LSYMGRAD=     F    symmetrize gradient (conserves proper symmetry)
   PRECFOCK=normal    Normal, Fast or Accurate (Low or Medium for compatibility)
   LRHFCALC=     F    long range Hartree Fock
   LRSCOR  =     F    long range correlation only (use DFT for short range part)
   LTHOMAS =     F    Thomas Fermi screening in HF
   LMODELHF=     F    short range full HF, long range fraction AEXX
   FOCKCORR=     1    mode to apply convergence corrections
   LFOCKACE=     T    use Adeptively-Compressed-Exchange operator
   ENCUT4O =  -1.0   cutoff for four orbital integrals eV
   LMAXFOCK=     4    L truncation for augmentation on plane wave grid
   LMAXFOCKAE=  -1    L truncation for all-electron charge restoration on plane wave grid
   NMAXFOCKAE=   1    number of basis functions for all-electron charge restoration
   LFOCKAEDFT=     F  apply the AE augmentation even for DFT
   NKREDX  =     1    reduce k-point grid by
   NKREDY  =     1    reduce k-point grid by
   NKREDZ  =     1    reduce k-point grid by
   SHIFTRED=     F    shift reduced grid of Gamma
   HFKIDENT=     F    idential grid for each k-point
   ODDONLY =     F    use only odd q-grid points
   EVENONLY=     F    use only even q-grid points
   HFALPHA =   -1.0000 decay constant for conv. correction
   MCALPHA =    0.0000 extent of test-charge in conv. correction in multipole expansion
   AEXX    =    0.5000 exact exchange contribution
   HFSCREEN=    0.2000 screening length (either q_TF or 0.3 A-1)
   HFSCREENC=   0.2000 screening length for correlation (either q_TF or 0.3 A-1)
   HFRCUT  =    0.0000 spherical cutoff for potential kernel
   ALDAX   =    0.5000 LDA exchange part
   AGGAX   =    0.5000 GGA exchange part
   ALDAC   =    1.0000 LDA correlation
   AGGAC   =    0.0000 GGA correlation
   ENCUTFOCK=  -1.0 apply spherical cutoff to Coloumb kernel
   NBANDSGWLOW=     1    first orbital included in HF term
   NBLOCK_FOCK=    64    blocking factor in FOCK_ACC

 vdW DFT:
   LUSE_VDW   =     T    switch on vdW DFT
   Zab_VDW    =******    correlation parameter
   PARAM1     =0.1234
   PARAM2     =1.0000
   PARAM3     =0.0000
   -- rVV10 --
   BPARAM     = 6.3000
   CPARAM     = 0.0093

 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
   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
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 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
   LLRAUG    =     F  two centre corrections for induced B field



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            6
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


  energy-cutoff  :      400.00
  volume of cell :      155.56
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 21.999318395     0.000000000  0.000000000  0.045455954

  length of vectors
     2.857459769  2.857459769 21.999318395     0.404100366  0.404100366  0.045455954


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      400.00
  volume of cell :      155.56
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 21.999318395     0.000000000  0.000000000  0.045455954

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic Mesh                          
   0.00000000  0.00000000  0.00000000       0.003
   0.01749806 -0.01010251  0.00000000       0.005
   0.01749806  0.01010251  0.00000000       0.005
   0.00000000  0.02020502  0.00000000       0.005
   0.03499612 -0.02020502  0.00000000       0.005
   0.03499612  0.02020502  0.00000000       0.005
   0.00000000  0.04041004  0.00000000       0.005
   0.05249418 -0.03030753  0.00000000       0.005
   0.05249418  0.03030753  0.00000000       0.005
   0.00000000  0.06061505  0.00000000       0.005
   0.06999224 -0.04041004  0.00000000       0.005
   0.06999224  0.04041004  0.00000000       0.005
   0.00000000  0.08082007  0.00000000       0.005
   0.08749030 -0.05051255  0.00000000       0.005
   0.08749030  0.05051255  0.00000000       0.005
   0.00000000  0.10102509  0.00000000       0.005
   0.10498835 -0.06061505  0.00000000       0.005
   0.10498835  0.06061505  0.00000000       0.005
   0.00000000  0.12123011  0.00000000       0.005
   0.12248641 -0.07071756  0.00000000       0.005
   0.12248641  0.07071756  0.00000000       0.005
   0.00000000  0.14143513  0.00000000       0.005
   0.13998447 -0.08082007  0.00000000       0.005
   0.13998447  0.08082007  0.00000000       0.005
   0.00000000  0.16164015  0.00000000       0.005
   0.15748253 -0.09092258  0.00000000       0.005
   0.15748253  0.09092258  0.00000000       0.005
   0.00000000  0.18184516  0.00000000       0.005
   0.17498059 -0.10102509  0.00000000       0.003
   0.17498059  0.10102509  0.00000000       0.003
   0.00000000  0.20205018  0.00000000       0.003
   0.03499612 -0.00000000  0.00000000       0.005
   0.01749806  0.03030753  0.00000000       0.005
  -0.01749806  0.03030753  0.00000000       0.005
   0.05249418 -0.01010251  0.00000000       0.005
   0.03499612  0.04041004  0.00000000       0.005
  -0.01749806  0.05051255  0.00000000       0.005
   0.03499612 -0.04041004  0.00000000       0.005
  -0.01749806 -0.05051255  0.00000000       0.005
  -0.05249418 -0.01010251  0.00000000       0.005
   0.06999224 -0.02020502  0.00000000       0.005
   0.05249418  0.05051255  0.00000000       0.005
  -0.01749806  0.07071756  0.00000000       0.005
   0.05249418 -0.05051255  0.00000000       0.005
  -0.01749806 -0.07071756  0.00000000       0.005
  -0.06999224 -0.02020502  0.00000000       0.005
   0.08749030 -0.03030753  0.00000000       0.005
   0.06999224  0.06061505  0.00000000       0.005
  -0.01749806  0.09092258  0.00000000       0.005
   0.06999224 -0.06061505  0.00000000       0.005
  -0.01749806 -0.09092258  0.00000000       0.005
  -0.08749030 -0.03030753  0.00000000       0.005
   0.10498835 -0.04041004  0.00000000       0.005
   0.08749030  0.07071756  0.00000000       0.005
  -0.01749806  0.11112760  0.00000000       0.005
   0.08749030 -0.07071756  0.00000000       0.005
  -0.01749806 -0.11112760  0.00000000       0.005
  -0.10498835 -0.04041004  0.00000000       0.005
   0.12248641 -0.05051255  0.00000000       0.005
   0.10498835  0.08082007  0.00000000       0.005
  -0.01749806  0.13133262  0.00000000       0.005
   0.10498835 -0.08082007  0.00000000       0.005
  -0.01749806 -0.13133262  0.00000000       0.005
  -0.12248641 -0.05051255  0.00000000       0.005
   0.13998447 -0.06061505  0.00000000       0.005
   0.12248641  0.09092258  0.00000000       0.005
  -0.01749806  0.15153764  0.00000000       0.005
   0.12248641 -0.09092258  0.00000000       0.005
  -0.01749806 -0.15153764  0.00000000       0.005
  -0.13998447 -0.06061505  0.00000000       0.005
   0.15748253 -0.07071756  0.00000000       0.005
   0.13998447  0.10102509  0.00000000       0.005
  -0.01749806  0.17174266  0.00000000       0.005
   0.13998447 -0.10102509  0.00000000       0.005
  -0.01749806 -0.17174266  0.00000000       0.005
  -0.15748253 -0.07071756  0.00000000       0.005
   0.17498059 -0.08082007  0.00000000       0.005
   0.15748253  0.11112760  0.00000000       0.005
  -0.01749806  0.19194767  0.00000000       0.005
   0.15748253 -0.11112760  0.00000000       0.005
  -0.01749806  0.21215269  0.00000000       0.005
   0.17498059 -0.28287026  0.00000000       0.005
   0.06999224  0.00000000  0.00000000       0.005
   0.03499612  0.06061505  0.00000000       0.005
  -0.03499612  0.06061505  0.00000000       0.005
   0.08749030 -0.01010251  0.00000000       0.005
   0.05249418  0.07071756  0.00000000       0.005
  -0.03499612  0.08082007  0.00000000       0.005
   0.05249418 -0.07071756  0.00000000       0.005
  -0.03499612 -0.08082007  0.00000000       0.005
  -0.08749030 -0.01010251  0.00000000       0.005
   0.10498835 -0.02020502  0.00000000       0.005
   0.06999224  0.08082007  0.00000000       0.005
  -0.03499612  0.10102509  0.00000000       0.005
   0.06999224 -0.08082007  0.00000000       0.005
  -0.03499612 -0.10102509  0.00000000       0.005
  -0.10498835 -0.02020502  0.00000000       0.005
   0.12248641 -0.03030753  0.00000000       0.005
   0.08749030  0.09092258  0.00000000       0.005
  -0.03499612  0.12123011  0.00000000       0.005
   0.08749030 -0.09092258  0.00000000       0.005
  -0.03499612 -0.12123011  0.00000000       0.005
  -0.12248641 -0.03030753  0.00000000       0.005
   0.13998447 -0.04041004  0.00000000       0.005
   0.10498835  0.10102509  0.00000000       0.005
  -0.03499612  0.14143513  0.00000000       0.005
   0.10498835 -0.10102509  0.00000000       0.005
  -0.03499612 -0.14143513  0.00000000       0.005
  -0.13998447 -0.04041004  0.00000000       0.005
   0.15748253 -0.05051255  0.00000000       0.005
   0.12248641  0.11112760  0.00000000       0.005
  -0.03499612  0.16164015  0.00000000       0.005
   0.12248641 -0.11112760  0.00000000       0.005
  -0.03499612 -0.16164015  0.00000000       0.005
  -0.15748253 -0.05051255  0.00000000       0.005
   0.17498059 -0.06061505  0.00000000       0.005
   0.13998447  0.12123011  0.00000000       0.005
  -0.03499612  0.18184516  0.00000000       0.005
   0.13998447 -0.12123011  0.00000000       0.005
  -0.03499612  0.22225520  0.00000000       0.005
   0.17498059 -0.26266524  0.00000000       0.005
  -0.15748253  0.13133262  0.00000000       0.005
   0.15748253 -0.27276775  0.00000000       0.005
  -0.03499612  0.20205018  0.00000000       0.005
   0.10498835  0.00000000  0.00000000       0.005
   0.05249418  0.09092258  0.00000000       0.005
  -0.05249418  0.09092258  0.00000000       0.005
   0.12248641 -0.01010251  0.00000000       0.005
   0.06999224  0.10102509  0.00000000       0.005
  -0.05249418  0.11112760  0.00000000       0.005
   0.06999224 -0.10102509  0.00000000       0.005
  -0.05249418 -0.11112760  0.00000000       0.005
  -0.12248641 -0.01010251  0.00000000       0.005
   0.13998447 -0.02020502  0.00000000       0.005
   0.08749030  0.11112760  0.00000000       0.005
  -0.05249418  0.13133262  0.00000000       0.005
   0.08749030 -0.11112760  0.00000000       0.005
  -0.05249418 -0.13133262  0.00000000       0.005
  -0.13998447 -0.02020502  0.00000000       0.005
   0.15748253 -0.03030753  0.00000000       0.005
   0.10498835  0.12123011  0.00000000       0.005
  -0.05249418  0.15153764  0.00000000       0.005
   0.10498835 -0.12123011  0.00000000       0.005
  -0.05249418 -0.15153764  0.00000000       0.005
  -0.15748253 -0.03030753  0.00000000       0.005
   0.17498059 -0.04041004  0.00000000       0.005
   0.12248641  0.13133262  0.00000000       0.005
  -0.05249418  0.17174266  0.00000000       0.005
   0.12248641 -0.13133262  0.00000000       0.005
  -0.05249418  0.23235771  0.00000000       0.005
   0.17498059 -0.24246022  0.00000000       0.005
  -0.15748253  0.15153764  0.00000000       0.005
   0.13998447 -0.26266524  0.00000000       0.005
  -0.05249418  0.19194767  0.00000000       0.005
   0.13998447 -0.14143513  0.00000000       0.005
  -0.05249418  0.21215269  0.00000000       0.005
   0.15748253 -0.25256273  0.00000000       0.005
   0.13998447  0.00000000  0.00000000       0.005
   0.06999224  0.12123011  0.00000000       0.005
  -0.06999224  0.12123011  0.00000000       0.005
   0.15748253 -0.01010251  0.00000000       0.005
   0.08749030  0.13133262  0.00000000       0.005
  -0.06999224  0.14143513  0.00000000       0.005
   0.08749030 -0.13133262  0.00000000       0.005
  -0.06999224 -0.14143513  0.00000000       0.005
  -0.15748253 -0.01010251  0.00000000       0.005
   0.17498059 -0.02020502  0.00000000       0.005
   0.10498835  0.14143513  0.00000000       0.005
  -0.06999224  0.16164015  0.00000000       0.005
   0.10498835 -0.14143513  0.00000000       0.005
  -0.06999224  0.24246022  0.00000000       0.005
   0.17498059 -0.22225520  0.00000000       0.005
  -0.15748253  0.17174266  0.00000000       0.005
   0.12248641 -0.25256273  0.00000000       0.005
  -0.06999224  0.18184516  0.00000000       0.005
   0.12248641 -0.15153764  0.00000000       0.005
  -0.06999224  0.22225520  0.00000000       0.005
   0.15748253 -0.23235771  0.00000000       0.005
  -0.13998447  0.16164015  0.00000000       0.005
   0.13998447 -0.24246022  0.00000000       0.005
  -0.06999224  0.20205018  0.00000000       0.005
   0.17498059  0.00000000  0.00000000       0.005
   0.08749030  0.15153764  0.00000000       0.005
  -0.08749030  0.15153764  0.00000000       0.005
  -0.15748253  0.19194767  0.00000000       0.005
   0.10498835 -0.24246022  0.00000000       0.005
  -0.08749030  0.17174266  0.00000000       0.005
   0.10498835 -0.16164015  0.00000000       0.005
  -0.08749030  0.23235771  0.00000000       0.005
   0.15748253 -0.21215269  0.00000000       0.005
  -0.13998447  0.18184516  0.00000000       0.005
   0.12248641 -0.23235771  0.00000000       0.005
  -0.08749030  0.19194767  0.00000000       0.005
   0.12248641 -0.17174266  0.00000000       0.005
  -0.08749030  0.21215269  0.00000000       0.005
   0.13998447 -0.22225520  0.00000000       0.005
  -0.13998447  0.20205018  0.00000000       0.005
   0.10498835 -0.22225520  0.00000000       0.005
  -0.10498835  0.18184516  0.00000000       0.005
  -0.12248641  0.19194767  0.00000000       0.005
   0.12248641 -0.21215269  0.00000000       0.005
  -0.10498835  0.20205018  0.00000000       0.005
 
 k-points in reciprocal lattice and weights: Automatic Mesh                          
   0.00000000  0.00000000  0.00000000       0.003
   0.05000000  0.00000000  0.00000000       0.005
   0.05000000  0.05000000  0.00000000       0.005
   0.00000000  0.05000000  0.00000000       0.005
   0.10000000  0.00000000  0.00000000       0.005
   0.10000000  0.10000000  0.00000000       0.005
   0.00000000  0.10000000  0.00000000       0.005
   0.15000000  0.00000000  0.00000000       0.005
   0.15000000  0.15000000  0.00000000       0.005
   0.00000000  0.15000000  0.00000000       0.005
   0.20000000  0.00000000  0.00000000       0.005
   0.20000000  0.20000000  0.00000000       0.005
   0.00000000  0.20000000  0.00000000       0.005
   0.25000000  0.00000000  0.00000000       0.005
   0.25000000  0.25000000  0.00000000       0.005
   0.00000000  0.25000000  0.00000000       0.005
   0.30000000  0.00000000  0.00000000       0.005
   0.30000000  0.30000000  0.00000000       0.005
   0.00000000  0.30000000  0.00000000       0.005
   0.35000000 -0.00000000  0.00000000       0.005
   0.35000000  0.35000000  0.00000000       0.005
   0.00000000  0.35000000  0.00000000       0.005
   0.40000000  0.00000000  0.00000000       0.005
   0.40000000  0.40000000  0.00000000       0.005
   0.00000000  0.40000000  0.00000000       0.005
   0.45000000  0.00000000  0.00000000       0.005
   0.45000000  0.45000000  0.00000000       0.005
   0.00000000  0.45000000  0.00000000       0.005
   0.50000000  0.00000000  0.00000000       0.003
   0.50000000  0.50000000  0.00000000       0.003
   0.00000000  0.50000000  0.00000000       0.003
   0.10000000  0.05000000  0.00000000       0.005
   0.05000000  0.10000000  0.00000000       0.005
  -0.05000000  0.05000000  0.00000000       0.005
   0.15000000  0.05000000  0.00000000       0.005
   0.10000000  0.15000000  0.00000000       0.005
  -0.05000000  0.10000000  0.00000000       0.005
   0.10000000 -0.05000000  0.00000000       0.005
  -0.05000000 -0.15000000  0.00000000       0.005
  -0.15000000 -0.10000000  0.00000000       0.005
   0.20000000  0.05000000  0.00000000       0.005
   0.15000000  0.20000000  0.00000000       0.005
  -0.05000000  0.15000000  0.00000000       0.005
   0.15000000 -0.05000000  0.00000000       0.005
  -0.05000000 -0.20000000  0.00000000       0.005
  -0.20000000 -0.15000000  0.00000000       0.005
   0.25000000  0.05000000  0.00000000       0.005
   0.20000000  0.25000000  0.00000000       0.005
  -0.05000000  0.20000000  0.00000000       0.005
   0.20000000 -0.05000000  0.00000000       0.005
  -0.05000000 -0.25000000  0.00000000       0.005
  -0.25000000 -0.20000000  0.00000000       0.005
   0.30000000  0.05000000  0.00000000       0.005
   0.25000000  0.30000000  0.00000000       0.005
  -0.05000000  0.25000000  0.00000000       0.005
   0.25000000 -0.05000000  0.00000000       0.005
  -0.05000000 -0.30000000  0.00000000       0.005
  -0.30000000 -0.25000000  0.00000000       0.005
   0.35000000  0.05000000  0.00000000       0.005
   0.30000000  0.35000000  0.00000000       0.005
  -0.05000000  0.30000000  0.00000000       0.005
   0.30000000 -0.05000000  0.00000000       0.005
  -0.05000000 -0.35000000  0.00000000       0.005
  -0.35000000 -0.30000000  0.00000000       0.005
   0.40000000  0.05000000  0.00000000       0.005
   0.35000000  0.40000000  0.00000000       0.005
  -0.05000000  0.35000000  0.00000000       0.005
   0.35000000 -0.05000000  0.00000000       0.005
  -0.05000000 -0.40000000  0.00000000       0.005
  -0.40000000 -0.35000000  0.00000000       0.005
   0.45000000  0.05000000  0.00000000       0.005
   0.40000000  0.45000000  0.00000000       0.005
  -0.05000000  0.40000000  0.00000000       0.005
   0.40000000 -0.05000000  0.00000000       0.005
  -0.05000000 -0.45000000  0.00000000       0.005
  -0.45000000 -0.40000000  0.00000000       0.005
   0.50000000  0.05000000  0.00000000       0.005
   0.45000000  0.50000000  0.00000000       0.005
  -0.05000000  0.45000000  0.00000000       0.005
   0.45000000 -0.05000000  0.00000000       0.005
  -0.05000000  0.50000000  0.00000000       0.005
   0.50000000 -0.45000000  0.00000000       0.005
   0.20000000  0.10000000  0.00000000       0.005
   0.10000000  0.20000000  0.00000000       0.005
  -0.10000000  0.10000000  0.00000000       0.005
   0.25000000  0.10000000  0.00000000       0.005
   0.15000000  0.25000000  0.00000000       0.005
  -0.10000000  0.15000000  0.00000000       0.005
   0.15000000 -0.10000000  0.00000000       0.005
  -0.10000000 -0.25000000  0.00000000       0.005
  -0.25000000 -0.15000000  0.00000000       0.005
   0.30000000  0.10000000  0.00000000       0.005
   0.20000000  0.30000000  0.00000000       0.005
  -0.10000000  0.20000000  0.00000000       0.005
   0.20000000 -0.10000000  0.00000000       0.005
  -0.10000000 -0.30000000  0.00000000       0.005
  -0.30000000 -0.20000000  0.00000000       0.005
   0.35000000  0.10000000  0.00000000       0.005
   0.25000000  0.35000000  0.00000000       0.005
  -0.10000000  0.25000000  0.00000000       0.005
   0.25000000 -0.10000000  0.00000000       0.005
  -0.10000000 -0.35000000  0.00000000       0.005
  -0.35000000 -0.25000000  0.00000000       0.005
   0.40000000  0.10000000  0.00000000       0.005
   0.30000000  0.40000000  0.00000000       0.005
  -0.10000000  0.30000000  0.00000000       0.005
   0.30000000 -0.10000000  0.00000000       0.005
  -0.10000000 -0.40000000  0.00000000       0.005
  -0.40000000 -0.30000000  0.00000000       0.005
   0.45000000  0.10000000  0.00000000       0.005
   0.35000000  0.45000000  0.00000000       0.005
  -0.10000000  0.35000000  0.00000000       0.005
   0.35000000 -0.10000000  0.00000000       0.005
  -0.10000000 -0.45000000  0.00000000       0.005
  -0.45000000 -0.35000000  0.00000000       0.005
   0.50000000  0.10000000  0.00000000       0.005
   0.40000000  0.50000000  0.00000000       0.005
  -0.10000000  0.40000000  0.00000000       0.005
   0.40000000 -0.10000000  0.00000000       0.005
  -0.10000000  0.50000000  0.00000000       0.005
   0.50000000 -0.40000000  0.00000000       0.005
  -0.45000000  0.10000000  0.00000000       0.005
   0.45000000 -0.45000000  0.00000000       0.005
  -0.10000000  0.45000000  0.00000000       0.005
   0.30000000  0.15000000  0.00000000       0.005
   0.15000000  0.30000000  0.00000000       0.005
  -0.15000000  0.15000000  0.00000000       0.005
   0.35000000  0.15000000  0.00000000       0.005
   0.20000000  0.35000000  0.00000000       0.005
  -0.15000000  0.20000000  0.00000000       0.005
   0.20000000 -0.15000000  0.00000000       0.005
  -0.15000000 -0.35000000  0.00000000       0.005
  -0.35000000 -0.20000000  0.00000000       0.005
   0.40000000  0.15000000  0.00000000       0.005
   0.25000000  0.40000000  0.00000000       0.005
  -0.15000000  0.25000000  0.00000000       0.005
   0.25000000 -0.15000000  0.00000000       0.005
  -0.15000000 -0.40000000  0.00000000       0.005
  -0.40000000 -0.25000000  0.00000000       0.005
   0.45000000  0.15000000  0.00000000       0.005
   0.30000000  0.45000000  0.00000000       0.005
  -0.15000000  0.30000000  0.00000000       0.005
   0.30000000 -0.15000000  0.00000000       0.005
  -0.15000000 -0.45000000  0.00000000       0.005
  -0.45000000 -0.30000000  0.00000000       0.005
   0.50000000  0.15000000  0.00000000       0.005
   0.35000000  0.50000000  0.00000000       0.005
  -0.15000000  0.35000000  0.00000000       0.005
   0.35000000 -0.15000000  0.00000000       0.005
  -0.15000000  0.50000000  0.00000000       0.005
   0.50000000 -0.35000000  0.00000000       0.005
  -0.45000000  0.15000000  0.00000000       0.005
   0.40000000 -0.45000000  0.00000000       0.005
  -0.15000000  0.40000000  0.00000000       0.005
   0.40000000 -0.15000000  0.00000000       0.005
  -0.15000000  0.45000000  0.00000000       0.005
   0.45000000 -0.40000000  0.00000000       0.005
   0.40000000  0.20000000  0.00000000       0.005
   0.20000000  0.40000000  0.00000000       0.005
  -0.20000000  0.20000000  0.00000000       0.005
   0.45000000  0.20000000  0.00000000       0.005
   0.25000000  0.45000000  0.00000000       0.005
  -0.20000000  0.25000000  0.00000000       0.005
   0.25000000 -0.20000000  0.00000000       0.005
  -0.20000000 -0.45000000  0.00000000       0.005
  -0.45000000 -0.25000000  0.00000000       0.005
   0.50000000  0.20000000  0.00000000       0.005
   0.30000000  0.50000000  0.00000000       0.005
  -0.20000000  0.30000000  0.00000000       0.005
   0.30000000 -0.20000000  0.00000000       0.005
  -0.20000000  0.50000000  0.00000000       0.005
   0.50000000 -0.30000000  0.00000000       0.005
  -0.45000000  0.20000000  0.00000000       0.005
   0.35000000 -0.45000000  0.00000000       0.005
  -0.20000000  0.35000000  0.00000000       0.005
   0.35000000 -0.20000000  0.00000000       0.005
  -0.20000000  0.45000000  0.00000000       0.005
   0.45000000 -0.35000000  0.00000000       0.005
  -0.40000000  0.20000000  0.00000000       0.005
   0.40000000 -0.40000000  0.00000000       0.005
  -0.20000000  0.40000000  0.00000000       0.005
   0.50000000  0.25000000  0.00000000       0.005
   0.25000000  0.50000000  0.00000000       0.005
  -0.25000000  0.25000000  0.00000000       0.005
  -0.45000000  0.25000000  0.00000000       0.005
   0.30000000 -0.45000000  0.00000000       0.005
  -0.25000000  0.30000000  0.00000000       0.005
   0.30000000 -0.25000000  0.00000000       0.005
  -0.25000000  0.45000000  0.00000000       0.005
   0.45000000 -0.30000000  0.00000000       0.005
  -0.40000000  0.25000000  0.00000000       0.005
   0.35000000 -0.40000000  0.00000000       0.005
  -0.25000000  0.35000000  0.00000000       0.005
   0.35000000 -0.25000000  0.00000000       0.005
  -0.25000000  0.40000000  0.00000000       0.005
   0.40000000 -0.35000000  0.00000000       0.005
  -0.40000000  0.30000000  0.00000000       0.005
   0.30000000 -0.40000000  0.00000000       0.005
  -0.30000000  0.30000000  0.00000000       0.005
  -0.35000000  0.30000000  0.00000000       0.005
   0.35000000 -0.35000000  0.00000000       0.005
  -0.30000000  0.35000000  0.00000000       0.005
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.33333333  0.33333333  0.10605356
   0.66666667  0.66666667  0.21437993
   0.00000000  0.00000000  0.31361510
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.42872988  0.82487758  2.33310613
   2.85745977  1.64975517  4.71621226
   0.00000000  0.00000000  6.89931839
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:    2867
 k-point   2 :   0.0500 0.0000 0.0000  plane waves:    2848
 k-point   3 :   0.0500 0.0500 0.0000  plane waves:    2848
 k-point   4 :   0.0000 0.0500 0.0000  plane waves:    2848
 k-point   5 :   0.1000 0.0000 0.0000  plane waves:    2836
 k-point   6 :   0.1000 0.1000 0.0000  plane waves:    2836
 k-point   7 :   0.0000 0.1000 0.0000  plane waves:    2836
 k-point   8 :   0.1500 0.0000 0.0000  plane waves:    2842
 k-point   9 :   0.1500 0.1500 0.0000  plane waves:    2842
 k-point  10 :   0.0000 0.1500 0.0000  plane waves:    2842
 k-point  11 :   0.2000 0.0000 0.0000  plane waves:    2842
 k-point  12 :   0.2000 0.2000 0.0000  plane waves:    2842
 k-point  13 :   0.0000 0.2000 0.0000  plane waves:    2842
 k-point  14 :   0.2500 0.0000 0.0000  plane waves:    2840
 k-point  15 :   0.2500 0.2500 0.0000  plane waves:    2840
 k-point  16 :   0.0000 0.2500 0.0000  plane waves:    2840
 k-point  17 :   0.3000 0.0000 0.0000  plane waves:    2838
 k-point  18 :   0.3000 0.3000 0.0000  plane waves:    2838
 k-point  19 :   0.0000 0.3000 0.0000  plane waves:    2838
 k-point  20 :   0.3500-0.0000 0.0000  plane waves:    2826
 k-point  21 :   0.3500 0.3500 0.0000  plane waves:    2826
 k-point  22 :   0.0000 0.3500 0.0000  plane waves:    2826
 k-point  23 :   0.4000 0.0000 0.0000  plane waves:    2830
 k-point  24 :   0.4000 0.4000 0.0000  plane waves:    2830
 k-point  25 :   0.0000 0.4000 0.0000  plane waves:    2830
 k-point  26 :   0.4500 0.0000 0.0000  plane waves:    2836
 k-point  27 :   0.4500 0.4500 0.0000  plane waves:    2836
 k-point  28 :   0.0000 0.4500 0.0000  plane waves:    2836
 k-point  29 :   0.5000 0.0000 0.0000  plane waves:    2824
 k-point  30 :   0.5000 0.5000 0.0000  plane waves:    2824
 k-point  31 :   0.0000 0.5000 0.0000  plane waves:    2824
 k-point  32 :   0.1000 0.0500 0.0000  plane waves:    2841
 k-point  33 :   0.0500 0.1000 0.0000  plane waves:    2841
 k-point  34 :  -0.0500 0.0500 0.0000  plane waves:    2841
 k-point  35 :   0.1500 0.0500 0.0000  plane waves:    2847
 k-point  36 :   0.1000 0.1500 0.0000  plane waves:    2847
 k-point  37 :  -0.0500 0.1000 0.0000  plane waves:    2847
 k-point  38 :   0.1000-0.0500 0.0000  plane waves:    2847
 k-point  39 :  -0.0500-0.1500 0.0000  plane waves:    2847
 k-point  40 :  -0.1500-0.1000 0.0000  plane waves:    2847
 k-point  41 :   0.2000 0.0500 0.0000  plane waves:    2840
 k-point  42 :   0.1500 0.2000 0.0000  plane waves:    2840
 k-point  43 :  -0.0500 0.1500 0.0000  plane waves:    2840
 k-point  44 :   0.1500-0.0500 0.0000  plane waves:    2840
 k-point  45 :  -0.0500-0.2000 0.0000  plane waves:    2840
 k-point  46 :  -0.2000-0.1500 0.0000  plane waves:    2840
 k-point  47 :   0.2500 0.0500 0.0000  plane waves:    2848
 k-point  48 :   0.2000 0.2500 0.0000  plane waves:    2848
 k-point  49 :  -0.0500 0.2000 0.0000  plane waves:    2848
 k-point  50 :   0.2000-0.0500 0.0000  plane waves:    2848
 k-point  51 :  -0.0500-0.2500 0.0000  plane waves:    2848
 k-point  52 :  -0.2500-0.2000 0.0000  plane waves:    2848
 k-point  53 :   0.3000 0.0500 0.0000  plane waves:    2832
 k-point  54 :   0.2500 0.3000 0.0000  plane waves:    2832
 k-point  55 :  -0.0500 0.2500 0.0000  plane waves:    2832
 k-point  56 :   0.2500-0.0500 0.0000  plane waves:    2832
 k-point  57 :  -0.0500-0.3000 0.0000  plane waves:    2832
 k-point  58 :  -0.3000-0.2500 0.0000  plane waves:    2832
 k-point  59 :   0.3500 0.0500 0.0000  plane waves:    2824
 k-point  60 :   0.3000 0.3500 0.0000  plane waves:    2824
 k-point  61 :  -0.0500 0.3000 0.0000  plane waves:    2824
 k-point  62 :   0.3000-0.0500 0.0000  plane waves:    2824
 k-point  63 :  -0.0500-0.3500 0.0000  plane waves:    2824
 k-point  64 :  -0.3500-0.3000 0.0000  plane waves:    2824
 k-point  65 :   0.4000 0.0500 0.0000  plane waves:    2821
 k-point  66 :   0.3500 0.4000 0.0000  plane waves:    2821
 k-point  67 :  -0.0500 0.3500 0.0000  plane waves:    2821
 k-point  68 :   0.3500-0.0500 0.0000  plane waves:    2821
 k-point  69 :  -0.0500-0.4000 0.0000  plane waves:    2821
 k-point  70 :  -0.4000-0.3500 0.0000  plane waves:    2821
 k-point  71 :   0.4500 0.0500 0.0000  plane waves:    2825
 k-point  72 :   0.4000 0.4500 0.0000  plane waves:    2825
 k-point  73 :  -0.0500 0.4000 0.0000  plane waves:    2825
 k-point  74 :   0.4000-0.0500 0.0000  plane waves:    2825
 k-point  75 :  -0.0500-0.4500 0.0000  plane waves:    2825
 k-point  76 :  -0.4500-0.4000 0.0000  plane waves:    2825
 k-point  77 :   0.5000 0.0500 0.0000  plane waves:    2828
 k-point  78 :   0.4500 0.5000 0.0000  plane waves:    2828
 k-point  79 :  -0.0500 0.4500 0.0000  plane waves:    2828
 k-point  80 :   0.4500-0.0500 0.0000  plane waves:    2828
 k-point  81 :  -0.0500 0.5000 0.0000  plane waves:    2828
 k-point  82 :   0.5000-0.4500 0.0000  plane waves:    2828
 k-point  83 :   0.2000 0.1000 0.0000  plane waves:    2839
 k-point  84 :   0.1000 0.2000 0.0000  plane waves:    2839
 k-point  85 :  -0.1000 0.1000 0.0000  plane waves:    2839
 k-point  86 :   0.2500 0.1000 0.0000  plane waves:    2841
 k-point  87 :   0.1500 0.2500 0.0000  plane waves:    2841
 k-point  88 :  -0.1000 0.1500 0.0000  plane waves:    2841
 k-point  89 :   0.1500-0.1000 0.0000  plane waves:    2841
 k-point  90 :  -0.1000-0.2500 0.0000  plane waves:    2841
 k-point  91 :  -0.2500-0.1500 0.0000  plane waves:    2841
 k-point  92 :   0.3000 0.1000 0.0000  plane waves:    2828
 k-point  93 :   0.2000 0.3000 0.0000  plane waves:    2828
 k-point  94 :  -0.1000 0.2000 0.0000  plane waves:    2828
 k-point  95 :   0.2000-0.1000 0.0000  plane waves:    2828
 k-point  96 :  -0.1000-0.3000 0.0000  plane waves:    2828
 k-point  97 :  -0.3000-0.2000 0.0000  plane waves:    2828
 k-point  98 :   0.3500 0.1000 0.0000  plane waves:    2822
 k-point  99 :   0.2500 0.3500 0.0000  plane waves:    2822
 k-point 100 :  -0.1000 0.2500 0.0000  plane waves:    2822
 k-point 101 :   0.2500-0.1000 0.0000  plane waves:    2822
 k-point 102 :  -0.1000-0.3500 0.0000  plane waves:    2822
 k-point 103 :  -0.3500-0.2500 0.0000  plane waves:    2822
 k-point 104 :   0.4000 0.1000 0.0000  plane waves:    2834
 k-point 105 :   0.3000 0.4000 0.0000  plane waves:    2834
 k-point 106 :  -0.1000 0.3000 0.0000  plane waves:    2834
 k-point 107 :   0.3000-0.1000 0.0000  plane waves:    2834
 k-point 108 :  -0.1000-0.4000 0.0000  plane waves:    2834
 k-point 109 :  -0.4000-0.3000 0.0000  plane waves:    2834
 k-point 110 :   0.4500 0.1000 0.0000  plane waves:    2823
 k-point 111 :   0.3500 0.4500 0.0000  plane waves:    2823
 k-point 112 :  -0.1000 0.3500 0.0000  plane waves:    2823
 k-point 113 :   0.3500-0.1000 0.0000  plane waves:    2823
 k-point 114 :  -0.1000-0.4500 0.0000  plane waves:    2823
 k-point 115 :  -0.4500-0.3500 0.0000  plane waves:    2823
 k-point 116 :   0.5000 0.1000 0.0000  plane waves:    2824
 k-point 117 :   0.4000 0.5000 0.0000  plane waves:    2824
 k-point 118 :  -0.1000 0.4000 0.0000  plane waves:    2824
 k-point 119 :   0.4000-0.1000 0.0000  plane waves:    2824
 k-point 120 :  -0.1000 0.5000 0.0000  plane waves:    2824
 k-point 121 :   0.5000-0.4000 0.0000  plane waves:    2824
 k-point 122 :  -0.4500 0.1000 0.0000  plane waves:    2822
 k-point 123 :   0.4500-0.4500 0.0000  plane waves:    2822
 k-point 124 :  -0.1000 0.4500 0.0000  plane waves:    2822
 k-point 125 :   0.3000 0.1500 0.0000  plane waves:    2837
 k-point 126 :   0.1500 0.3000 0.0000  plane waves:    2837
 k-point 127 :  -0.1500 0.1500 0.0000  plane waves:    2837
 k-point 128 :   0.3500 0.1500 0.0000  plane waves:    2828
 k-point 129 :   0.2000 0.3500 0.0000  plane waves:    2828
 k-point 130 :  -0.1500 0.2000 0.0000  plane waves:    2828
 k-point 131 :   0.2000-0.1500 0.0000  plane waves:    2828
 k-point 132 :  -0.1500-0.3500 0.0000  plane waves:    2828
 k-point 133 :  -0.3500-0.2000 0.0000  plane waves:    2828
 k-point 134 :   0.4000 0.1500 0.0000  plane waves:    2836
 k-point 135 :   0.2500 0.4000 0.0000  plane waves:    2836
 k-point 136 :  -0.1500 0.2500 0.0000  plane waves:    2836
 k-point 137 :   0.2500-0.1500 0.0000  plane waves:    2836
 k-point 138 :  -0.1500-0.4000 0.0000  plane waves:    2836
 k-point 139 :  -0.4000-0.2500 0.0000  plane waves:    2836
 k-point 140 :   0.4500 0.1500 0.0000  plane waves:    2824
 k-point 141 :   0.3000 0.4500 0.0000  plane waves:    2824
 k-point 142 :  -0.1500 0.3000 0.0000  plane waves:    2824
 k-point 143 :   0.3000-0.1500 0.0000  plane waves:    2824
 k-point 144 :  -0.1500-0.4500 0.0000  plane waves:    2824
 k-point 145 :  -0.4500-0.3000 0.0000  plane waves:    2824
 k-point 146 :   0.5000 0.1500 0.0000  plane waves:    2816
 k-point 147 :   0.3500 0.5000 0.0000  plane waves:    2816
 k-point 148 :  -0.1500 0.3500 0.0000  plane waves:    2816
 k-point 149 :   0.3500-0.1500 0.0000  plane waves:    2816
 k-point 150 :  -0.1500 0.5000 0.0000  plane waves:    2816
 k-point 151 :   0.5000-0.3500 0.0000  plane waves:    2816
 k-point 152 :  -0.4500 0.1500 0.0000  plane waves:    2808
 k-point 153 :   0.4000-0.4500 0.0000  plane waves:    2808
 k-point 154 :  -0.1500 0.4000 0.0000  plane waves:    2808
 k-point 155 :   0.4000-0.1500 0.0000  plane waves:    2808
 k-point 156 :  -0.1500 0.4500 0.0000  plane waves:    2808
 k-point 157 :   0.4500-0.4000 0.0000  plane waves:    2808
 k-point 158 :   0.4000 0.2000 0.0000  plane waves:    2831
 k-point 159 :   0.2000 0.4000 0.0000  plane waves:    2831
 k-point 160 :  -0.2000 0.2000 0.0000  plane waves:    2831
 k-point 161 :   0.4500 0.2000 0.0000  plane waves:    2824
 k-point 162 :   0.2500 0.4500 0.0000  plane waves:    2824
 k-point 163 :  -0.2000 0.2500 0.0000  plane waves:    2824
 k-point 164 :   0.2500-0.2000 0.0000  plane waves:    2824
 k-point 165 :  -0.2000-0.4500 0.0000  plane waves:    2824
 k-point 166 :  -0.4500-0.2500 0.0000  plane waves:    2824
 k-point 167 :   0.5000 0.2000 0.0000  plane waves:    2819
 k-point 168 :   0.3000 0.5000 0.0000  plane waves:    2819
 k-point 169 :  -0.2000 0.3000 0.0000  plane waves:    2819
 k-point 170 :   0.3000-0.2000 0.0000  plane waves:    2819
 k-point 171 :  -0.2000 0.5000 0.0000  plane waves:    2819
 k-point 172 :   0.5000-0.3000 0.0000  plane waves:    2819
 k-point 173 :  -0.4500 0.2000 0.0000  plane waves:    2809
 k-point 174 :   0.3500-0.4500 0.0000  plane waves:    2809
 k-point 175 :  -0.2000 0.3500 0.0000  plane waves:    2809
 k-point 176 :   0.3500-0.2000 0.0000  plane waves:    2809
 k-point 177 :  -0.2000 0.4500 0.0000  plane waves:    2809
 k-point 178 :   0.4500-0.3500 0.0000  plane waves:    2809
 k-point 179 :  -0.4000 0.2000 0.0000  plane waves:    2804
 k-point 180 :   0.4000-0.4000 0.0000  plane waves:    2804
 k-point 181 :  -0.2000 0.4000 0.0000  plane waves:    2804
 k-point 182 :   0.5000 0.2500 0.0000  plane waves:    2809
 k-point 183 :   0.2500 0.5000 0.0000  plane waves:    2809
 k-point 184 :  -0.2500 0.2500 0.0000  plane waves:    2809
 k-point 185 :  -0.4500 0.2500 0.0000  plane waves:    2800
 k-point 186 :   0.3000-0.4500 0.0000  plane waves:    2800
 k-point 187 :  -0.2500 0.3000 0.0000  plane waves:    2800
 k-point 188 :   0.3000-0.2500 0.0000  plane waves:    2800
 k-point 189 :  -0.2500 0.4500 0.0000  plane waves:    2800
 k-point 190 :   0.4500-0.3000 0.0000  plane waves:    2800
 k-point 191 :  -0.4000 0.2500 0.0000  plane waves:    2795
 k-point 192 :   0.3500-0.4000 0.0000  plane waves:    2795
 k-point 193 :  -0.2500 0.3500 0.0000  plane waves:    2795
 k-point 194 :   0.3500-0.2500 0.0000  plane waves:    2795
 k-point 195 :  -0.2500 0.4000 0.0000  plane waves:    2795
 k-point 196 :   0.4000-0.3500 0.0000  plane waves:    2795
 k-point 197 :  -0.4000 0.3000 0.0000  plane waves:    2781
 k-point 198 :   0.3000-0.4000 0.0000  plane waves:    2781
 k-point 199 :  -0.3000 0.3000 0.0000  plane waves:    2781
 k-point 200 :  -0.3500 0.3000 0.0000  plane waves:    2780
 k-point 201 :   0.3500-0.3500 0.0000  plane waves:    2780
 k-point 202 :  -0.3000 0.3500 0.0000  plane waves:    2780

 maximum and minimum number of plane-waves per node :       744      659

 maximum number of plane-waves:      2867
 maximum index in each direction: 
   IXMAX=    5   IYMAX=    5   IZMAX=   35
   IXMIN=   -5   IYMIN=   -5   IZMIN=  -35


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


 FFT grid for exact exchange (Hartree Fock) 
  NGX = 14; NGY = 14; NGZ =108

 
 Radii for the augmentation spheres in the non-local exchange
 for species   1 augmentation radius   1.301 (default was   1.041)
       energy cutoff for augmentation   1600.0

 real space projection operators:
  total allocation   :        354.30 KBytes
  max/ min on nodes  :        105.47         71.16

 Maximum index for augmentation-charges in exchange          386
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0    92950. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       9769. kBytes
   fftplans  :       5088. kBytes
   grid      :       3656. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:        216. kBytes
   wavefun   :      44211. kBytes
 
     INWAV:  cpu time      1.2179: real time      1.2214
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 71
  (NGX  = 40   NGY  = 40   NGZ  =288)
  gives a total of   5751 points

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


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


 Maximum index for augmentation-charges         7098 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.330
 Maximum number of real-space cells 5x 5x 1
 Maximum number of reciprocal cells 2x 2x10

    FEWALD:  cpu time      0.0014: real time      0.0014


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


vdW kernel read from vdw_kernel.bindat
  0.0000  0.2424  0.5071  0.7962  1.1119  1.4567  1.8333  2.2446  2.6937  3.1842
  3.7199  4.3049  4.9438  5.6415  6.4036  7.2358  8.1446  9.1372 10.2212 11.4050
 12.6979 14.1099 15.6519 17.3360 19.1751 21.1837 23.3773 25.7729 28.3892 31.2465
 34.3669 37.7748 41.4965 45.5611 50.0000
 
    POTLOK:  cpu time      0.8852: real time      0.8876
    SETDIJ:  cpu time      0.8031: real time      0.8045
    TRIAL :  cpu time   1855.4950: real time   1862.3564
    CORREC:  cpu time      0.0094: real time      0.0094
    CHARGE:  cpu time      0.3124: real time      0.3136
    --------------------------------------------
      LOOP:  cpu time   1857.5190: real time   1864.3916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1008502E+02  (-0.1234648E+00)
 number of electron      12.0000000 magnetization      -0.0000022
 augmentation part       -0.1686570 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       894.39718207
  -Hartree energ DENC   =     -1106.71036641
  -exchange      EXHF   =        26.57873186
  -V(xc)+E(xc)   XCENC  =       -66.92497444
  PAW double counting   =       347.20485365     -266.46467042
  entropy T*S    EENTRO =        -0.00015955
  eigenvalues    EBANDS =       -53.17684099
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.08501576 eV

  energy without entropy =      -10.08485621  energy(sigma->0) =      -10.08496258
  exchange ACFDT corr.  =        -0.00087711  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5246: real time      0.5261
    SETDIJ:  cpu time      0.8005: real time      0.8020
    TRIAL :  cpu time   1853.5755: real time   1860.6476
    CORREC:  cpu time      0.0093: real time      0.0093
    CHARGE:  cpu time      0.3152: real time      0.3165
    --------------------------------------------
      LOOP:  cpu time   1855.2255: real time   1862.3019

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1147618E+00  (-0.1563197E+00)
 number of electron      12.0000000 magnetization      -0.0000026
 augmentation part       -0.1462733 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       894.39718207
  -Hartree energ DENC   =     -1106.20178981
  -exchange      EXHF   =        26.58016775
  -V(xc)+E(xc)   XCENC  =       -66.90546130
  PAW double counting   =       510.01421736     -429.25870408
  entropy T*S    EENTRO =        -0.00048431
  eigenvalues    EBANDS =       -53.83627491
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.19977760 eV

  energy without entropy =      -10.19929329  energy(sigma->0) =      -10.19961616
  exchange ACFDT corr.  =        -0.00128929  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5236: real time      0.5251
    SETDIJ:  cpu time      0.7994: real time      0.8010
    TRIAL :  cpu time   1854.5261: real time   1861.6204
    CORREC:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      0.3134: real time      0.3146
    --------------------------------------------
      LOOP:  cpu time   1856.1716: real time   1863.2703

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1403758E+00  (-0.1408846E+00)
 number of electron      12.0000000 magnetization      -0.0000026
 augmentation part       -0.1230769 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       894.39718207
  -Hartree energ DENC   =     -1105.72153655
  -exchange      EXHF   =        26.58549272
  -V(xc)+E(xc)   XCENC  =       -66.87887355
  PAW double counting   =       997.15265461     -916.37796744
  entropy T*S    EENTRO =        -0.00090223
  eigenvalues    EBANDS =       -54.50766579
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.34015337 eV

  energy without entropy =      -10.33925114  energy(sigma->0) =      -10.33985262
  exchange ACFDT corr.  =        -0.00146975  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5234: real time      0.5248
    SETDIJ:  cpu time      0.7986: real time      0.8001
    TRIAL :  cpu time   1851.9043: real time   1858.6082
    CORREC:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      0.3399: real time      0.3412
    --------------------------------------------
      LOOP:  cpu time   1853.5750: real time   1860.2833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1260054E+00  (-0.1171217E+00)
 number of electron      12.0000000 magnetization      -0.0000020
 augmentation part       -0.1018816 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       894.39718207
  -Hartree energ DENC   =     -1105.58475683
  -exchange      EXHF   =        26.59565362
  -V(xc)+E(xc)   XCENC  =       -66.85423746
  PAW double counting   =      2139.15829576    -2058.36839669
  entropy T*S    EENTRO =        -0.00133916
  eigenvalues    EBANDS =       -54.82004193
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.46615881 eV

  energy without entropy =      -10.46481964  energy(sigma->0) =      -10.46571242
  exchange ACFDT corr.  =        -0.00153466  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(   5)  ---------------------------------------


    POTLOK:  cpu time      0.5228: real time      0.5243
    SETDIJ:  cpu time      0.7973: real time      0.7990
    TRIAL :  cpu time   1840.2238: real time   1846.8947
    CORREC:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      0.3413: real time      0.3426
    --------------------------------------------
      LOOP:  cpu time   1841.8946: real time   1848.5699

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1060047E+00  (-0.9730748E-01)
 number of electron      12.0000000 magnetization      -0.0000011
 augmentation part       -0.0834597 magnetization      -0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       894.39718207
  -Hartree energ DENC   =     -1105.76982736
  -exchange      EXHF   =        26.60795117
  -V(xc)+E(xc)   XCENC  =       -66.83708356
  PAW double counting   =      4329.33483821    -4248.53738418
  entropy T*S    EENTRO =        -0.00172568
  eigenvalues    EBANDS =       -54.77754559
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.57216352 eV

  energy without entropy =      -10.57043785  energy(sigma->0) =      -10.57158830
  exchange ACFDT corr.  =        -0.00176643  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5225: real time      0.5239
    SETDIJ:  cpu time      0.7988: real time      0.8003
    TRIAL :  cpu time   1792.1148: real time   1798.6092
    CORREC:  cpu time      0.0095: real time      0.0095
    CHARGE:  cpu time      0.3127: real time      0.3139
    --------------------------------------------
      LOOP:  cpu time   1793.7587: real time   1800.2573

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8858178E-01  (-0.7930669E-01)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0674796 magnetization      -0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       894.39718207
  -Hartree energ DENC   =     -1106.06801802
  -exchange      EXHF   =        26.61801263
  -V(xc)+E(xc)   XCENC  =       -66.82912834
  PAW double counting   =      7901.38212389    -7820.58504014
  entropy T*S    EENTRO =        -0.00202918
  eigenvalues    EBANDS =       -54.58519658
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.66074530 eV

  energy without entropy =      -10.65871612  energy(sigma->0) =      -10.66006891
  exchange ACFDT corr.  =        -0.00187832  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5231: real time      0.5246
    SETDIJ:  cpu time      0.7961: real time      0.7978
    TRIAL :  cpu time   1789.3208: real time   1795.9760
    CORREC:  cpu time      0.0093: real time      0.0093
    CHARGE:  cpu time      0.3116: real time      0.3128
    --------------------------------------------
      LOOP:  cpu time   1790.9613: real time   1797.6210

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7166947E-01  (-0.6123734E-01)
 number of electron      12.0000000 magnetization       0.0000007
 augmentation part       -0.0533154 magnetization      -0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       894.39718207
  -Hartree energ DENC   =     -1106.29331224
  -exchange      EXHF   =        26.62307553
  -V(xc)+E(xc)   XCENC  =       -66.82863602
  PAW double counting   =     13087.15590765   -13006.36474621
  entropy T*S    EENTRO =        -0.00225501
  eigenvalues    EBANDS =       -54.43090125
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.73241478 eV

  energy without entropy =      -10.73015976  energy(sigma->0) =      -10.73166310
  exchange ACFDT corr.  =        -0.00200943  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5220: real time      0.5234
    SETDIJ:  cpu time      0.7989: real time      0.8004
    TRIAL :  cpu time   1787.1135: real time   1793.7601
    CORREC:  cpu time      0.0091: real time      0.0091
    CHARGE:  cpu time      0.3106: real time      0.3118
    --------------------------------------------
      LOOP:  cpu time   1788.7545: real time   1795.4053

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5456039E-01  (-0.4431193E-01)
 number of electron      12.0000000 magnetization       0.0000014
 augmentation part       -0.0405738 magnetization      -0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       894.39718207
  -Hartree energ DENC   =     -1106.38215290
  -exchange      EXHF   =        26.62351411
  -V(xc)+E(xc)   XCENC  =       -66.83197055
  PAW double counting   =     20031.31794558   -19950.53495417
  entropy T*S    EENTRO =        -0.00242486
  eigenvalues    EBANDS =       -54.38532917
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.78697517 eV

  energy without entropy =      -10.78455030  energy(sigma->0) =      -10.78616688
  exchange ACFDT corr.  =        -0.00204148  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(   9)  ---------------------------------------


    POTLOK:  cpu time      0.5238: real time      0.5254
    SETDIJ:  cpu time      0.7952: real time      0.7970
    TRIAL :  cpu time   1784.2074: real time   1790.8413
    CORREC:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      0.3116: real time      0.3128
    --------------------------------------------
      LOOP:  cpu time   1785.8472: real time   1792.4858

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3888418E-01  (-0.2994130E-01)
 number of electron      12.0000000 magnetization       0.0000017
 augmentation part       -0.0293426 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       894.39718207
  -Hartree energ DENC   =     -1106.38559454
  -exchange      EXHF   =        26.62197437
  -V(xc)+E(xc)   XCENC  =       -66.83553485
  PAW double counting   =     28741.93110817   -28661.15565583
  entropy T*S    EENTRO =        -0.00255740
  eigenvalues    EBANDS =       -54.40795875
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82585935 eV

  energy without entropy =      -10.82330195  energy(sigma->0) =      -10.82500688
  exchange ACFDT corr.  =        -0.00205592  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  10)  ---------------------------------------


    POTLOK:  cpu time      0.5235: real time      0.5249
    SETDIJ:  cpu time      0.7967: real time      0.7982
    TRIAL :  cpu time   1783.1362: real time   1789.8652
    CORREC:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      0.3119: real time      0.3132
    --------------------------------------------
      LOOP:  cpu time   1784.7776: real time   1791.5109

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2583638E-01  (-0.1855299E-01)
 number of electron      12.0000000 magnetization       0.0000019
 augmentation part       -0.0200278 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       894.39718207
  -Hartree energ DENC   =     -1106.39237061
  -exchange      EXHF   =        26.62108451
  -V(xc)+E(xc)   XCENC  =       -66.83735817
  PAW double counting   =     38860.50516010   -38779.73536758
  entropy T*S    EENTRO =        -0.00266206
  eigenvalues    EBANDS =       -54.41851352
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.85169573 eV

  energy without entropy =      -10.84903367  energy(sigma->0) =      -10.85080837
  exchange ACFDT corr.  =        -0.00206739  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5242: real time      0.5257
    SETDIJ:  cpu time      0.7963: real time      0.7977
    TRIAL :  cpu time   1784.2786: real time   1790.7559
    CORREC:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      0.3102: real time      0.3115
    --------------------------------------------
      LOOP:  cpu time   1785.9185: real time   1792.3999

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1568032E-01  (-0.1036946E-01)
 number of electron      12.0000000 magnetization       0.0000020
 augmentation part       -0.0128803 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       894.39718207
  -Hartree energ DENC   =     -1106.43993511
  -exchange      EXHF   =        26.62159198
  -V(xc)+E(xc)   XCENC  =       -66.83755385
  PAW double counting   =     49481.46607240   -49400.70012045
  entropy T*S    EENTRO =        -0.00274284
  eigenvalues    EBANDS =       -54.38299590
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.86737605 eV

  energy without entropy =      -10.86463321  energy(sigma->0) =      -10.86646177
  exchange ACFDT corr.  =        -0.00208326  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5235: real time      0.5250
    SETDIJ:  cpu time      0.7958: real time      0.7973
    TRIAL :  cpu time   1786.2313: real time   1792.8551
    CORREC:  cpu time      0.0092: real time      0.0092
    CHARGE:  cpu time      0.3124: real time      0.3136
    --------------------------------------------
      LOOP:  cpu time   1787.8727: real time   1794.5007

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8548785E-02  (-0.5203875E-02)
 number of electron      12.0000000 magnetization       0.0000020
 augmentation part       -0.0078021 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       894.39718207
  -Hartree energ DENC   =     -1106.50031841
  -exchange      EXHF   =        26.62269811
  -V(xc)+E(xc)   XCENC  =       -66.83729767
  PAW double counting   =     59447.82868742   -59367.06563024
  entropy T*S    EENTRO =        -0.00280333
  eigenvalues    EBANDS =       -54.32954817
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87592484 eV

  energy without entropy =      -10.87312151  energy(sigma->0) =      -10.87499039
  exchange ACFDT corr.  =        -0.00210005  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  13)  ---------------------------------------


    POTLOK:  cpu time      0.5226: real time      0.5241
    SETDIJ:  cpu time      0.7962: real time      0.7977
    TRIAL :  cpu time   1789.1323: real time   1795.7491
    CORREC:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      0.3115: real time      0.3127
    --------------------------------------------
      LOOP:  cpu time   1790.7715: real time   1797.3926

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4167870E-02  (-0.2340131E-02)
 number of electron      12.0000000 magnetization       0.0000020
 augmentation part       -0.0044445 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       894.39718207
  -Hartree energ DENC   =     -1106.54025844
  -exchange      EXHF   =        26.62360175
  -V(xc)+E(xc)   XCENC  =       -66.83743014
  PAW double counting   =     67834.17377177   -67753.41310905
  entropy T*S    EENTRO =        -0.00284799
  eigenvalues    EBANDS =       -54.29209221
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88009271 eV

  energy without entropy =      -10.87724471  energy(sigma->0) =      -10.87914337
  exchange ACFDT corr.  =        -0.00210942  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  14)  ---------------------------------------


    POTLOK:  cpu time      0.5221: real time      0.5236
    SETDIJ:  cpu time      0.7988: real time      0.8002
    TRIAL :  cpu time   1784.6533: real time   1791.1302
    CORREC:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      0.3170: real time      0.3182
    --------------------------------------------
      LOOP:  cpu time   1786.3003: real time   1792.7814

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1805769E-02  (-0.9368312E-03)
 number of electron      12.0000000 magnetization       0.0000019
 augmentation part       -0.0023793 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       894.39718207
  -Hartree energ DENC   =     -1106.55689919
  -exchange      EXHF   =        26.62416418
  -V(xc)+E(xc)   XCENC  =       -66.83801594
  PAW double counting   =     74192.96412504   -74112.20563008
  entropy T*S    EENTRO =        -0.00288094
  eigenvalues    EBANDS =       -54.27502143
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88189847 eV

  energy without entropy =      -10.87901754  energy(sigma->0) =      -10.88093816
  exchange ACFDT corr.  =        -0.00211647  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    POTLOK:  cpu time      0.5232: real time      0.5247
    SETDIJ:  cpu time      0.7987: real time      0.8002
    TRIAL :  cpu time   1784.9000: real time   1791.4147
    CORREC:  cpu time      0.0094: real time      0.0095
    CHARGE:  cpu time      0.3210: real time      0.3222
    --------------------------------------------
      LOOP:  cpu time   1786.5527: real time   1793.0718

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6936339E-03  (-0.3528314E-03)
 number of electron      12.0000000 magnetization       0.0000017
 augmentation part       -0.0012166 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       894.39718207
  -Hartree energ DENC   =     -1106.56511269
  -exchange      EXHF   =        26.62462002
  -V(xc)+E(xc)   XCENC  =       -66.83867801
  PAW double counting   =     78522.46830212   -78441.71156854
  entropy T*S    EENTRO =        -0.00290512
  eigenvalues    EBANDS =       -54.26550103
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88259211 eV

  energy without entropy =      -10.87968699  energy(sigma->0) =      -10.88162373
  exchange ACFDT corr.  =        -0.00212233  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  16)  ---------------------------------------


    POTLOK:  cpu time      0.5223: real time      0.5238
    SETDIJ:  cpu time      0.7972: real time      0.7987
    TRIAL :  cpu time   1781.5718: real time   1788.1616
    CORREC:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      0.3189: real time      0.3202
    --------------------------------------------
      LOOP:  cpu time   1783.2194: real time   1789.8133

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2563419E-03  (-0.1524322E-03)
 number of electron      12.0000000 magnetization       0.0000015
 augmentation part       -0.0006443 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       894.39718207
  -Hartree energ DENC   =     -1106.57446145
  -exchange      EXHF   =        26.62514212
  -V(xc)+E(xc)   XCENC  =       -66.83912710
  PAW double counting   =     81125.81195643   -81045.05635845
  entropy T*S    EENTRO =        -0.00292262
  eigenvalues    EBANDS =       -54.25532184
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88284845 eV

  energy without entropy =      -10.87992583  energy(sigma->0) =      -10.88187425
  exchange ACFDT corr.  =        -0.00215217  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    POTLOK:  cpu time      0.5220: real time      0.5235
    SETDIJ:  cpu time      0.7997: real time      0.8012
    TRIAL :  cpu time   1777.8499: real time   1784.6635
    CORREC:  cpu time      0.0093: real time      0.0093
    CHARGE:  cpu time      0.3158: real time      0.3170
    --------------------------------------------
      LOOP:  cpu time   1779.4972: real time   1786.3150

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1171705E-03  (-0.9119603E-04)
 number of electron      12.0000000 magnetization       0.0000012
 augmentation part       -0.0004325 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       894.39718207
  -Hartree energ DENC   =     -1106.58456874
  -exchange      EXHF   =        26.62572425
  -V(xc)+E(xc)   XCENC  =       -66.83933144
  PAW double counting   =     82464.57760375   -82383.82263287
  entropy T*S    EENTRO =        -0.00293500
  eigenvalues    EBANDS =       -54.24506490
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88296562 eV

  energy without entropy =      -10.88003062  energy(sigma->0) =      -10.88198729
  exchange ACFDT corr.  =        -0.00215142  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    POTLOK:  cpu time      0.5229: real time      0.5244
    SETDIJ:  cpu time      0.7968: real time      0.7984
    TRIAL :  cpu time   1779.6321: real time   1786.2912
    CORREC:  cpu time      0.0093: real time      0.0093
    CHARGE:  cpu time      0.3148: real time      0.3160
    --------------------------------------------
      LOOP:  cpu time   1781.2764: real time   1787.9398

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7734040E-04  (-0.6743497E-04)
 number of electron      12.0000000 magnetization       0.0000010
 augmentation part       -0.0004202 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       894.39718207
  -Hartree energ DENC   =     -1106.59313744
  -exchange      EXHF   =        26.62630556
  -V(xc)+E(xc)   XCENC  =       -66.83938987
  PAW double counting   =     82991.83715289   -82911.08244018
  entropy T*S    EENTRO =        -0.00294355
  eigenvalues    EBANDS =       -54.23682587
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88304296 eV

  energy without entropy =      -10.88009941  energy(sigma->0) =      -10.88206178
  exchange ACFDT corr.  =        -0.00215050  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time      0.5225: real time      0.5239
    SETDIJ:  cpu time      0.7966: real time      0.7981
    TRIAL :  cpu time   1776.8915: real time   1783.3858
    CORREC:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      0.3160: real time      0.3173
    --------------------------------------------
      LOOP:  cpu time   1778.5353: real time   1785.0338

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6061352E-04  (-0.5108031E-04)
 number of electron      12.0000000 magnetization       0.0000008
 augmentation part       -0.0005018 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       894.39718207
  -Hartree energ DENC   =     -1106.60002698
  -exchange      EXHF   =        26.62684288
  -V(xc)+E(xc)   XCENC  =       -66.83939374
  PAW double counting   =     83064.70662074   -82983.95199501
  entropy T*S    EENTRO =        -0.00294928
  eigenvalues    EBANDS =       -54.23043486
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88310358 eV

  energy without entropy =      -10.88015430  energy(sigma->0) =      -10.88212048
  exchange ACFDT corr.  =        -0.00214848  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time      0.5242: real time      0.5256
    SETDIJ:  cpu time      0.7972: real time      0.7987
    TRIAL :  cpu time   1782.2225: real time   1788.7230
    CORREC:  cpu time      0.0091: real time      0.0091
    CHARGE:  cpu time      0.3158: real time      0.3171
    --------------------------------------------
      LOOP:  cpu time   1783.8692: real time   1790.3740

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4692508E-04  (-0.3716887E-04)
 number of electron      12.0000000 magnetization       0.0000005
 augmentation part       -0.0006160 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       894.39718207
  -Hartree energ DENC   =     -1106.60597394
  -exchange      EXHF   =        26.62731723
  -V(xc)+E(xc)   XCENC  =       -66.83938759
  PAW double counting   =     82923.23299287   -82842.47841530
  entropy T*S    EENTRO =        -0.00295294
  eigenvalues    EBANDS =       -54.22496143
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88315050 eV

  energy without entropy =      -10.88019756  energy(sigma->0) =      -10.88216619
  exchange ACFDT corr.  =        -0.00214706  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time      0.5250: real time      0.5265
    SETDIJ:  cpu time      0.7970: real time      0.7985
    TRIAL :  cpu time   1777.2536: real time   1783.6919
    CORREC:  cpu time      0.0093: real time      0.0093
    CHARGE:  cpu time      0.3169: real time      0.3181
    --------------------------------------------
      LOOP:  cpu time   1778.9022: real time   1785.3448

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3443913E-04  (-0.2588688E-04)
 number of electron      12.0000000 magnetization       0.0000004
 augmentation part       -0.0007294 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       894.39718207
  -Hartree energ DENC   =     -1106.61121378
  -exchange      EXHF   =        26.62772629
  -V(xc)+E(xc)   XCENC  =       -66.83938236
  PAW double counting   =     82705.05465177   -82624.30009369
  entropy T*S    EENTRO =        -0.00295513
  eigenvalues    EBANDS =       -54.22014717
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88318494 eV

  energy without entropy =      -10.88022981  energy(sigma->0) =      -10.88219990
  exchange ACFDT corr.  =        -0.00214561  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time      0.5233: real time      0.5248
    SETDIJ:  cpu time      0.7971: real time      0.7986
    TRIAL :  cpu time   1780.5710: real time   1787.2808
    CORREC:  cpu time      0.0090: real time      0.0090
    CHARGE:  cpu time      0.3161: real time      0.3173
    --------------------------------------------
      LOOP:  cpu time   1782.2167: real time   1788.9309

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2415034E-04  (-0.1752624E-04)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0008263 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       894.39718207
  -Hartree energ DENC   =     -1106.61569643
  -exchange      EXHF   =        26.62807603
  -V(xc)+E(xc)   XCENC  =       -66.83937535
  PAW double counting   =     82483.46807398   -82402.71353437
  entropy T*S    EENTRO =        -0.00295627
  eigenvalues    EBANDS =       -54.21602477
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88320909 eV

  energy without entropy =      -10.88025282  energy(sigma->0) =      -10.88222367
  exchange ACFDT corr.  =        -0.00214415  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time      0.5219: real time      0.5234
    SETDIJ:  cpu time      0.7969: real time      0.7984
    TRIAL :  cpu time   1781.9789: real time   1788.4691
    CORREC:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      0.3147: real time      0.3159
    --------------------------------------------
      LOOP:  cpu time   1783.6212: real time   1790.1156

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1648594E-04  (-0.1175523E-04)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0009014 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       894.39718207
  -Hartree energ DENC   =     -1106.61950516
  -exchange      EXHF   =        26.62837621
  -V(xc)+E(xc)   XCENC  =       -66.83936363
  PAW double counting   =     82293.51684024   -82212.76227127
  entropy T*S    EENTRO =        -0.00295667
  eigenvalues    EBANDS =       -54.21257263
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88322558 eV

  energy without entropy =      -10.88026891  energy(sigma->0) =      -10.88224002
  exchange ACFDT corr.  =        -0.00214273  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time      0.5224: real time      0.5239
    SETDIJ:  cpu time      0.7977: real time      0.7992
    TRIAL :  cpu time   1784.4719: real time   1791.0202
    CORREC:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      0.3164: real time      0.3176
    --------------------------------------------
      LOOP:  cpu time   1786.1173: real time   1792.6698

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1116728E-04  (-0.8037895E-05)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0009553 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       894.39718207
  -Hartree energ DENC   =     -1106.62282131
  -exchange      EXHF   =        26.62863567
  -V(xc)+E(xc)   XCENC  =       -66.83934809
  PAW double counting   =     82148.09821425   -82067.34364803
  entropy T*S    EENTRO =        -0.00295657
  eigenvalues    EBANDS =       -54.20953950
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88323674 eV

  energy without entropy =      -10.88028017  energy(sigma->0) =      -10.88225122
  exchange ACFDT corr.  =        -0.00214136  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time      0.5228: real time      0.5243
    SETDIJ:  cpu time      0.7969: real time      0.7985
    TRIAL :  cpu time   1782.4156: real time   1788.9798
    CORREC:  cpu time      0.0089: real time      0.0090
    EDDIAG:  cpu time   1784.0933: real time   1790.8621
    CHARGE:  cpu time      0.3185: real time      0.3197
    --------------------------------------------
      LOOP:  cpu time   3568.1565: real time   3581.4938

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7710368E-05  (-0.5696396E-05)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0009915 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       894.39718207
  -Hartree energ DENC   =     -1106.62582340
  -exchange      EXHF   =        26.62905211
  -V(xc)+E(xc)   XCENC  =       -66.83933331
  PAW double counting   =     82046.92953925   -81966.17497524
  entropy T*S    EENTRO =        -0.00295614
  eigenvalues    EBANDS =       -54.20678183
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88324445 eV

  energy without entropy =      -10.88028832  energy(sigma->0) =      -10.88225907
  exchange ACFDT corr.  =        -0.00214006  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   2.5534


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.0113       2 -71.9875       3 -71.9503       4 -71.9456
 
 
 
 E-fermi :   1.0805     XC(G=0):  -3.7524     alpha+bet : -6.3116

 Fermi energy:         1.0804650488

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.0162      1.00000
      2     -11.8244      1.00000
      3      -9.4951      1.00000
      4      -6.7006      1.00000
      5      -3.4155      1.00000
      6       0.5922      1.00128
      7       3.2510     -0.00000
      8       4.3231     -0.00000
      9       5.0923     -0.00000
     10       6.7188      0.00000
     11       6.9445      0.00000
     12       9.8000      0.00000

 k-point     2 :       0.0500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.9413      1.00000
      2     -11.7493      1.00000
      3      -9.4194      1.00000
      4      -6.6234      1.00000
      5      -3.3397      1.00000
      6       0.6665      1.00561
      7       3.3152     -0.00000
      8       4.3855     -0.00000
      9       5.1534     -0.00000
     10       6.7780      0.00000
     11       7.0046      0.00000
     12       9.8659      0.00000

 k-point     3 :       0.0500    0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.9413      1.00000
      2     -11.7493      1.00000
      3      -9.4194      1.00000
      4      -6.6234      1.00000
      5      -3.3397      1.00000
      6       0.6665      1.00561
      7       3.3152     -0.00000
      8       4.3855     -0.00000
      9       5.1534     -0.00000
     10       6.7780      0.00000
     11       7.0046      0.00000
     12       9.8656      0.00000

 k-point     4 :       0.0000    0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.9413      1.00000
      2     -11.7493      1.00000
      3      -9.4194      1.00000
      4      -6.6234      1.00000
      5      -3.3397      1.00000
      6       0.6665      1.00561
      7       3.3152     -0.00000
      8       4.3855     -0.00000
      9       5.1534     -0.00000
     10       6.7780      0.00000
     11       7.0046      0.00000
     12       9.8656      0.00000

 k-point     5 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.7165      1.00000
      2     -11.5241      1.00000
      3      -9.1924      1.00000
      4      -6.3920      1.00000
      5      -3.1125      1.00000
      6       0.8861      1.02572
      7       3.5063     -0.00000
      8       4.5720     -0.00000
      9       5.3351     -0.00000
     10       6.9519      0.00000
     11       7.1818      0.00000
     12      10.0390      0.00000

 k-point     6 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.7165      1.00000
      2     -11.5241      1.00000
      3      -9.1924      1.00000
      4      -6.3920      1.00000
      5      -3.1125      1.00000
      6       0.8861      1.02572
      7       3.5063     -0.00000
      8       4.5720     -0.00000
      9       5.3351     -0.00000
     10       6.9519      0.00000
     11       7.1818      0.00000
     12      10.0390      0.00000

 k-point     7 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.7165      1.00000
      2     -11.5241      1.00000
      3      -9.1924      1.00000
      4      -6.3920      1.00000
      5      -3.1125      1.00000
      6       0.8861      1.02572
      7       3.5063     -0.00000
      8       4.5720     -0.00000
      9       5.3351     -0.00000
     10       6.9519      0.00000
     11       7.1818      0.00000
     12      10.0390      0.00000

 k-point     8 :       0.1500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.3419      1.00000
      2     -11.1488      1.00000
      3      -8.8138      1.00000
      4      -6.0071      1.00000
      5      -2.7351      1.00000
      6       1.2417      0.01667
      7       3.8172     -0.00000
      8       4.8791     -0.00000
      9       5.6284     -0.00000
     10       7.1880      0.00000
     11       7.4462      0.00000
     12       8.2908      0.00000

 k-point     9 :       0.1500    0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.3419      1.00000
      2     -11.1488      1.00000
      3      -8.8138      1.00000
      4      -6.0071      1.00000
      5      -2.7351      1.00000
      6       1.2417      0.01667
      7       3.8172     -0.00000
      8       4.8791     -0.00000
      9       5.6284     -0.00000
     10       7.1880      0.00000
     11       7.4462      0.00000
     12       8.2908      0.00000

 k-point    10 :       0.0000    0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.3419      1.00000
      2     -11.1488      1.00000
      3      -8.8138      1.00000
      4      -6.0071      1.00000
      5      -2.7351      1.00000
      6       1.2417      0.01667
      7       3.8172     -0.00000
      8       4.8791     -0.00000
      9       5.6284     -0.00000
     10       7.1880      0.00000
     11       7.4462      0.00000
     12       8.2909      0.00000

 k-point    11 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8172      1.00000
      2     -10.6230      1.00000
      3      -8.2838      1.00000
      4      -5.4696      1.00000
      5      -2.2100      1.00000
      6       1.7162     -0.00004
      7       4.2112     -0.00000
      8       5.2652     -0.00000
      9       5.7972     -0.00000
     10       6.3223     -0.00000
     11       6.9139      0.00000
     12       8.3264      0.00000

 k-point    12 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.8172      1.00000
      2     -10.6230      1.00000
      3      -8.2838      1.00000
      4      -5.4696      1.00000
      5      -2.2100      1.00000
      6       1.7162     -0.00004
      7       4.2112     -0.00000
      8       5.2652     -0.00000
      9       5.7972     -0.00000
     10       6.3223     -0.00000
     11       6.9139      0.00000
     12       8.3264      0.00000

 k-point    13 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.8172      1.00000
      2     -10.6230      1.00000
      3      -8.2838      1.00000
      4      -5.4696      1.00000
      5      -2.2100      1.00000
      6       1.7162     -0.00004
      7       4.2112     -0.00000
      8       5.2652     -0.00000
      9       5.7972     -0.00000
     10       6.3223     -0.00000
     11       6.9139      0.00000
     12       8.3264      0.00000

 k-point    14 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1423      1.00000
      2      -9.9465      1.00000
      3      -7.6020      1.00000
      4      -4.7814      1.00000
      5      -1.5437      1.00000
      6       2.2386     -0.00000
      7       3.7578     -0.00000
      8       4.9197     -0.00000
      9       4.9982     -0.00000
     10       5.9120     -0.00000
     11       6.8127      0.00000
     12       7.5297      0.00000

 k-point    15 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.1423      1.00000
      2      -9.9465      1.00000
      3      -7.6020      1.00000
      4      -4.7814      1.00000
      5      -1.5437      1.00000
      6       2.2386     -0.00000
      7       3.7578     -0.00000
      8       4.9197     -0.00000
      9       4.9982     -0.00000
     10       5.9120     -0.00000
     11       6.8169      0.00000
     12       7.6866      0.00000

 k-point    16 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.1423      1.00000
      2      -9.9465      1.00000
      3      -7.6020      1.00000
      4      -4.7814      1.00000
      5      -1.5437      1.00000
      6       2.2386     -0.00000
      7       3.7578     -0.00000
      8       4.9197     -0.00000
      9       4.9982     -0.00000
     10       5.9120     -0.00000
     11       6.7701      0.00000
     12       7.0736      0.00000

 k-point    17 :       0.3000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3164      1.00000
      2      -9.1187      1.00000
      3      -6.7687      1.00000
      4      -3.9481      1.00000
      5      -0.7656      1.00000
      6       1.6270     -0.00041
      7       2.7672     -0.00000
      8       3.4468     -0.00000
      9       5.0260     -0.00000
     10       5.6614     -0.00000
     11       6.8897      0.00000
     12       8.6042      0.00000

 k-point    18 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.3164      1.00000
      2      -9.1187      1.00000
      3      -6.7687      1.00000
      4      -3.9481      1.00000
      5      -0.7656      1.00000
      6       1.6270     -0.00041
      7       2.7672     -0.00000
      8       3.4468     -0.00000
      9       5.0260     -0.00000
     10       5.6614     -0.00000
     11       6.8898      0.00000
     12       8.6074      0.00000

 k-point    19 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.3164      1.00000
      2      -9.1187      1.00000
      3      -6.7687      1.00000
      4      -3.9481      1.00000
      5      -0.7656      1.00000
      6       1.6270     -0.00041
      7       2.7672     -0.00000
      8       3.4468     -0.00000
      9       5.0260     -0.00000
     10       5.6614     -0.00000
     11       6.8379      0.00000
     12       8.2702      0.00000

 k-point    20 :       0.3500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3389      1.00000
      2      -8.1391      1.00000
      3      -5.7856      1.00000
      4      -2.9936      1.00000
      5      -0.5110      1.00000
      6       0.4072      1.00001
      7       1.1090      0.39376
      8       3.2360     -0.00000
      9       4.0759     -0.00000
     10       5.7921     -0.00000
     11       6.4120     -0.00000
     12       8.6133      0.00000

 k-point    21 :       0.3500    0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.3389      1.00000
      2      -8.1391      1.00000
      3      -5.7856      1.00000
      4      -2.9936      1.00000
      5      -0.5110      1.00000
      6       0.4072      1.00001
      7       1.1090      0.39375
      8       3.2360     -0.00000
      9       4.0759     -0.00000
     10       5.7921     -0.00000
     11       6.4120     -0.00000
     12       8.6147      0.00000

 k-point    22 :       0.0000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.3389      1.00000
      2      -8.1391      1.00000
      3      -5.7856      1.00000
      4      -2.9936      1.00000
      5      -0.5110      1.00000
      6       0.4072      1.00001
      7       1.1090      0.39376
      8       3.2360     -0.00000
      9       4.0759     -0.00000
     10       5.7921     -0.00000
     11       6.4120     -0.00000
     12       8.6144      0.00000

 k-point    23 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.2089      1.00000
      2      -7.0080      1.00000
      3      -4.6618      1.00000
      4      -2.3748      1.00000
      5      -1.8210      1.00000
      6      -0.6813      1.00000
      7       1.3169     -0.03502
      8       1.6513     -0.00023
      9       4.0819     -0.00000
     10       5.0675     -0.00000
     11       6.8409      0.00000
     12       8.3154      0.00000

 k-point    24 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.2089      1.00000
      2      -7.0080      1.00000
      3      -4.6618      1.00000
      4      -2.3748      1.00000
      5      -1.8210      1.00000
      6      -0.6813      1.00000
      7       1.3169     -0.03502
      8       1.6513     -0.00023
      9       4.0819     -0.00000
     10       5.0675     -0.00000
     11       6.8409      0.00000
     12       8.3156      0.00000

 k-point    25 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.2089      1.00000
      2      -7.0080      1.00000
      3      -4.6618      1.00000
      4      -2.3748      1.00000
      5      -1.8210      1.00000
      6      -0.6813      1.00000
      7       1.3169     -0.03502
      8       1.6513     -0.00023
      9       4.0819     -0.00000
     10       5.0675     -0.00000
     11       6.8409      0.00000
     12       8.3154      0.00000

 k-point    26 :       0.4500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9265      1.00000
      2      -5.7292      1.00000
      3      -3.9256      1.00000
      4      -3.4805      1.00000
      5      -2.6473      1.00000
      6      -0.5528      1.00000
      7       0.0322      1.00000
      8       2.5244     -0.00000
      9       2.6726     -0.00000
     10       5.3703     -0.00000
     11       6.1167     -0.00000
     12       8.1355      0.00000

 k-point    27 :       0.4500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.9265      1.00000
      2      -5.7292      1.00000
      3      -3.9256      1.00000
      4      -3.4805      1.00000
      5      -2.6473      1.00000
      6      -0.5528      1.00000
      7       0.0322      1.00000
      8       2.5244     -0.00000
      9       2.6726     -0.00000
     10       5.3703     -0.00000
     11       6.1167     -0.00000
     12       8.1355      0.00000

 k-point    28 :       0.0000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.9265      1.00000
      2      -5.7292      1.00000
      3      -3.9256      1.00000
      4      -3.4805      1.00000
      5      -2.6473      1.00000
      6      -0.5528      1.00000
      7       0.0322      1.00000
      8       2.5244     -0.00000
      9       2.6726     -0.00000
     10       5.3703     -0.00000
     11       6.1167     -0.00000
     12       8.1355      0.00000

 k-point    29 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5501      1.00000
      2      -5.4361      1.00000
      3      -4.3721      1.00000
      4      -4.2663      1.00000
      5      -2.2882      1.00000
      6      -1.4047      1.00000
      7       0.8575      1.03337
      8       1.2571     -0.00551
      9       3.7357     -0.00000
     10       4.2123     -0.00000
     11       6.9997      0.00000
     12       8.0335      0.00000

 k-point    30 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5501      1.00000
      2      -5.4361      1.00000
      3      -4.3721      1.00000
      4      -4.2663      1.00000
      5      -2.2882      1.00000
      6      -1.4047      1.00000
      7       0.8575      1.03337
      8       1.2571     -0.00551
      9       3.7357     -0.00000
     10       4.2123     -0.00000
     11       6.9997      0.00000
     12       8.0605      0.00000

 k-point    31 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5501      1.00000
      2      -5.4361      1.00000
      3      -4.3721      1.00000
      4      -4.2663      1.00000
      5      -2.2882      1.00000
      6      -1.4047      1.00000
      7       0.8575      1.03337
      8       1.2571     -0.00551
      9       3.7357     -0.00000
     10       4.2123     -0.00000
     11       6.9997      0.00000
     12       8.0262      0.00000

 k-point    32 :       0.1000    0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.7915      1.00000
      2     -11.5992      1.00000
      3      -9.2681      1.00000
      4      -6.4691      1.00000
      5      -3.1881      1.00000
      6       0.8134      1.03282
      7       3.4429     -0.00000
      8       4.5100     -0.00000
      9       5.2749     -0.00000
     10       6.8950      0.00000
     11       7.1235      0.00000
     12      10.4598      0.00000

 k-point    33 :       0.0500    0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.7915      1.00000
      2     -11.5992      1.00000
      3      -9.2681      1.00000
      4      -6.4691      1.00000
      5      -3.1881      1.00000
      6       0.8134      1.03282
      7       3.4429     -0.00000
      8       4.5100     -0.00000
      9       5.2749     -0.00000
     10       6.8950      0.00000
     11       7.1235      0.00000
     12      10.4684      0.00000

 k-point    34 :      -0.0500    0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.7915      1.00000
      2     -11.5992      1.00000
      3      -9.2681      1.00000
      4      -6.4691      1.00000
      5      -3.1881      1.00000
      6       0.8134      1.03282
      7       3.4429     -0.00000
      8       4.5100     -0.00000
      9       5.2749     -0.00000
     10       6.8950      0.00000
     11       7.1235      0.00000
     12      10.4752      0.00000

 k-point    35 :       0.1500    0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.4918      1.00000
      2     -11.2989      1.00000
      3      -8.9653      1.00000
      4      -6.1609      1.00000
      5      -2.8859      1.00000
      6       1.1011      0.44026
      7       3.6945     -0.00000
      8       4.7572     -0.00000
      9       5.5139     -0.00000
     10       7.1168      0.00000
     11       7.3514      0.00000
     12       9.2470      0.00000

 k-point    36 :       0.1000    0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.4918      1.00000
      2     -11.2989      1.00000
      3      -8.9653      1.00000
      4      -6.1609      1.00000
      5      -2.8859      1.00000
      6       1.1011      0.44026
      7       3.6945     -0.00000
      8       4.7572     -0.00000
      9       5.5139     -0.00000
     10       7.1168      0.00000
     11       7.3514      0.00000
     12       9.2465      0.00000

 k-point    37 :      -0.0500    0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.4918      1.00000
      2     -11.2989      1.00000
      3      -8.9653      1.00000
      4      -6.1609      1.00000
      5      -2.8859      1.00000
      6       1.1011      0.44026
      7       3.6945     -0.00000
      8       4.7572     -0.00000
      9       5.5139     -0.00000
     10       7.1168      0.00000
     11       7.3514      0.00000
     12       9.2466      0.00000

 k-point    38 :       0.1000   -0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.4918      1.00000
      2     -11.2989      1.00000
      3      -8.9653      1.00000
      4      -6.1609      1.00000
      5      -2.8859      1.00000
      6       1.1011      0.44026
      7       3.6945     -0.00000
      8       4.7572     -0.00000
      9       5.5139     -0.00000
     10       7.1168      0.00000
     11       7.3514      0.00000
     12       9.2490      0.00000

 k-point    39 :      -0.0500   -0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.4918      1.00000
      2     -11.2989      1.00000
      3      -8.9653      1.00000
      4      -6.1609      1.00000
      5      -2.8859      1.00000
      6       1.1011      0.44026
      7       3.6945     -0.00000
      8       4.7572     -0.00000
      9       5.5139     -0.00000
     10       7.1168      0.00000
     11       7.3514      0.00000
     12       9.2466      0.00000

 k-point    40 :      -0.1500   -0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.4918      1.00000
      2     -11.2989      1.00000
      3      -8.9653      1.00000
      4      -6.1609      1.00000
      5      -2.8859      1.00000
      6       1.1011      0.44026
      7       3.6945     -0.00000
      8       4.7572     -0.00000
      9       5.5139     -0.00000
     10       7.1168      0.00000
     11       7.3514      0.00000
     12       9.2466      0.00000

 k-point    41 :       0.2000    0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.0421      1.00000
      2     -10.8484      1.00000
      3      -8.5110      1.00000
      4      -5.6997      1.00000
      5      -2.4345      1.00000
      6       1.5174     -0.00470
      7       4.0561     -0.00000
      8       5.1185     -0.00000
      9       5.8399     -0.00000
     10       6.9805      0.00000
     11       7.5840      0.00000
     12       7.7900      0.00000

 k-point    42 :       0.1500    0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.0421      1.00000
      2     -10.8484      1.00000
      3      -8.5110      1.00000
      4      -5.6997      1.00000
      5      -2.4345      1.00000
      6       1.5174     -0.00470
      7       4.0561     -0.00000
      8       5.1185     -0.00000
      9       5.8399     -0.00000
     10       6.9805      0.00000
     11       7.5840      0.00000
     12       7.7901      0.00000

 k-point    43 :      -0.0500    0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.0421      1.00000
      2     -10.8484      1.00000
      3      -8.5110      1.00000
      4      -5.6997      1.00000
      5      -2.4345      1.00000
      6       1.5174     -0.00470
      7       4.0561     -0.00000
      8       5.1185     -0.00000
      9       5.8399     -0.00000
     10       6.9805      0.00000
     11       7.5840      0.00000
     12       7.7900      0.00000

 k-point    44 :       0.1500   -0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.0421      1.00000
      2     -10.8484      1.00000
      3      -8.5110      1.00000
      4      -5.6997      1.00000
      5      -2.4345      1.00000
      6       1.5174     -0.00470
      7       4.0561     -0.00000
      8       5.1185     -0.00000
      9       5.8399     -0.00000
     10       6.9805      0.00000
     11       7.5840      0.00000
     12       7.7900      0.00000

 k-point    45 :      -0.0500   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.0421      1.00000
      2     -10.8484      1.00000
      3      -8.5110      1.00000
      4      -5.6997      1.00000
      5      -2.4345      1.00000
      6       1.5174     -0.00470
      7       4.0561     -0.00000
      8       5.1185     -0.00000
      9       5.8399     -0.00000
     10       6.9805      0.00000
     11       7.5840      0.00000
     12       7.7901      0.00000

 k-point    46 :      -0.2000   -0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.0421      1.00000
      2     -10.8484      1.00000
      3      -8.5110      1.00000
      4      -5.6997      1.00000
      5      -2.4345      1.00000
      6       1.5174     -0.00470
      7       4.0561     -0.00000
      8       5.1185     -0.00000
      9       5.8399     -0.00000
     10       6.9805      0.00000
     11       7.5840      0.00000
     12       7.7900      0.00000

 k-point    47 :       0.2500    0.0500    0.0000
  band No.  band energies     occupation 
      1     -11.4423      1.00000
      2     -10.2473      1.00000
      3      -7.9051      1.00000
      4      -5.0867      1.00000
      5      -1.8378      1.00000
      6       2.0337     -0.00000
      7       4.3426     -0.00000
      8       5.0903     -0.00000
      9       5.6863     -0.00000
     10       5.9737     -0.00000
     11       6.4459     -0.00000
     12       8.0681      0.00000

 k-point    48 :       0.2000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.4423      1.00000
      2     -10.2473      1.00000
      3      -7.9051      1.00000
      4      -5.0867      1.00000
      5      -1.8378      1.00000
      6       2.0337     -0.00000
      7       4.3426     -0.00000
      8       5.0903     -0.00000
      9       5.6863     -0.00000
     10       5.9737     -0.00000
     11       6.4459     -0.00000
     12       8.0681      0.00000

 k-point    49 :      -0.0500    0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.4423      1.00000
      2     -10.2473      1.00000
      3      -7.9051      1.00000
      4      -5.0867      1.00000
      5      -1.8378      1.00000
      6       2.0337     -0.00000
      7       4.3426     -0.00000
      8       5.0903     -0.00000
      9       5.6863     -0.00000
     10       5.9737     -0.00000
     11       6.4459     -0.00000
     12       8.0681      0.00000

 k-point    50 :       0.2000   -0.0500    0.0000
  band No.  band energies     occupation 
      1     -11.4423      1.00000
      2     -10.2473      1.00000
      3      -7.9051      1.00000
      4      -5.0867      1.00000
      5      -1.8378      1.00000
      6       2.0337     -0.00000
      7       4.3426     -0.00000
      8       5.0903     -0.00000
      9       5.6863     -0.00000
     10       5.9737     -0.00000
     11       6.4459     -0.00000
     12       8.0681      0.00000

 k-point    51 :      -0.0500   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.4423      1.00000
      2     -10.2473      1.00000
      3      -7.9051      1.00000
      4      -5.0867      1.00000
      5      -1.8378      1.00000
      6       2.0337     -0.00000
      7       4.3426     -0.00000
      8       5.0903     -0.00000
      9       5.6863     -0.00000
     10       5.9737     -0.00000
     11       6.4459     -0.00000
     12       8.0681      0.00000

 k-point    52 :      -0.2500   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.4423      1.00000
      2     -10.2473      1.00000
      3      -7.9051      1.00000
      4      -5.0867      1.00000
      5      -1.8378      1.00000
      6       2.0337     -0.00000
      7       4.3426     -0.00000
      8       5.0903     -0.00000
      9       5.6863     -0.00000
     10       5.9737     -0.00000
     11       6.4459     -0.00000
     12       8.0681      0.00000

 k-point    53 :       0.3000    0.0500    0.0000
  band No.  band energies     occupation 
      1     -10.6919      1.00000
      2      -9.4951      1.00000
      3      -7.1474      1.00000
      4      -4.3251      1.00000
      5      -1.1086      1.00000
      6       2.3220     -0.00000
      7       3.1550     -0.00000
      8       4.0440     -0.00000
      9       5.2658     -0.00000
     10       6.0874     -0.00000
     11       6.2673     -0.00000
     12       7.9434      0.00000

 k-point    54 :       0.2500    0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.6919      1.00000
      2      -9.4951      1.00000
      3      -7.1474      1.00000
      4      -4.3251      1.00000
      5      -1.1086      1.00000
      6       2.3220     -0.00000
      7       3.1550     -0.00000
      8       4.0440     -0.00000
      9       5.2658     -0.00000
     10       6.0874     -0.00000
     11       6.2673     -0.00000
     12       7.9345      0.00000

 k-point    55 :      -0.0500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.6919      1.00000
      2      -9.4951      1.00000
      3      -7.1474      1.00000
      4      -4.3251      1.00000
      5      -1.1086      1.00000
      6       2.3220     -0.00000
      7       3.1550     -0.00000
      8       4.0440     -0.00000
      9       5.2658     -0.00000
     10       6.0874     -0.00000
     11       6.2673     -0.00000
     12       7.9394      0.00000

 k-point    56 :       0.2500   -0.0500    0.0000
  band No.  band energies     occupation 
      1     -10.6919      1.00000
      2      -9.4951      1.00000
      3      -7.1474      1.00000
      4      -4.3251      1.00000
      5      -1.1086      1.00000
      6       2.3220     -0.00000
      7       3.1550     -0.00000
      8       4.0440     -0.00000
      9       5.2658     -0.00000
     10       6.0874     -0.00000
     11       6.2673     -0.00000
     12       7.9250      0.00000

 k-point    57 :      -0.0500   -0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.6919      1.00000
      2      -9.4951      1.00000
      3      -7.1474      1.00000
      4      -4.3251      1.00000
      5      -1.1086      1.00000
      6       2.3220     -0.00000
      7       3.1550     -0.00000
      8       4.0440     -0.00000
      9       5.2658     -0.00000
     10       6.0874     -0.00000
     11       6.2673     -0.00000
     12       7.9381      0.00000

 k-point    58 :      -0.3000   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.6919      1.00000
      2      -9.4951      1.00000
      3      -7.1474      1.00000
      4      -4.3251      1.00000
      5      -1.1086      1.00000
      6       2.3220     -0.00000
      7       3.1550     -0.00000
      8       4.0440     -0.00000
      9       5.2658     -0.00000
     10       6.0874     -0.00000
     11       6.2673     -0.00000
     12       7.9289      0.00000

 k-point    59 :       0.3500    0.0500    0.0000
  band No.  band energies     occupation 
      1      -9.7903      1.00000
      2      -8.5914      1.00000
      3      -6.2388      1.00000
      4      -3.4261      1.00000
      5      -0.3498      1.00000
      6       0.8604      1.03322
      7       1.9936     -0.00000
      8       3.7117     -0.00000
      9       4.1948     -0.00000
     10       6.0152     -0.00000
     11       6.6271      0.00000
     12       7.1112      0.00000

 k-point    60 :       0.3000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.7903      1.00000
      2      -8.5914      1.00000
      3      -6.2388      1.00000
      4      -3.4261      1.00000
      5      -0.3498      1.00000
      6       0.8604      1.03322
      7       1.9936     -0.00000
      8       3.7117     -0.00000
      9       4.1948     -0.00000
     10       6.0152     -0.00000
     11       6.6271      0.00000
     12       7.1112      0.00000

 k-point    61 :      -0.0500    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.7903      1.00000
      2      -8.5914      1.00000
      3      -6.2388      1.00000
      4      -3.4261      1.00000
      5      -0.3498      1.00000
      6       0.8604      1.03322
      7       1.9936     -0.00000
      8       3.7117     -0.00000
      9       4.1948     -0.00000
     10       6.0152     -0.00000
     11       6.6271      0.00000
     12       7.1112      0.00000

 k-point    62 :       0.3000   -0.0500    0.0000
  band No.  band energies     occupation 
      1      -9.7903      1.00000
      2      -8.5914      1.00000
      3      -6.2388      1.00000
      4      -3.4261      1.00000
      5      -0.3498      1.00000
      6       0.8604      1.03322
      7       1.9936     -0.00000
      8       3.7117     -0.00000
      9       4.1948     -0.00000
     10       6.0152     -0.00000
     11       6.6271      0.00000
     12       7.1112      0.00000

 k-point    63 :      -0.0500   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.7903      1.00000
      2      -8.5914      1.00000
      3      -6.2388      1.00000
      4      -3.4261      1.00000
      5      -0.3498      1.00000
      6       0.8604      1.03322
      7       1.9936     -0.00000
      8       3.7117     -0.00000
      9       4.1948     -0.00000
     10       6.0152     -0.00000
     11       6.6271      0.00000
     12       7.1112      0.00000

 k-point    64 :      -0.3500   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.7903      1.00000
      2      -8.5914      1.00000
      3      -6.2388      1.00000
      4      -3.4261      1.00000
      5      -0.3498      1.00000
      6       0.8604      1.03322
      7       1.9936     -0.00000
      8       3.7117     -0.00000
      9       4.1948     -0.00000
     10       6.0152     -0.00000
     11       6.6271      0.00000
     12       7.1112      0.00000

 k-point    65 :       0.4000    0.0500    0.0000
  band No.  band energies     occupation 
      1      -8.7365      1.00000
      2      -7.5358      1.00000
      3      -5.1834      1.00000
      4      -2.4588      1.00000
      5      -1.2037      1.00000
      6       0.0829      1.00000
      7       1.0375      0.68990
      8       2.4140     -0.00000
      9       4.4825     -0.00000
     10       5.0591     -0.00000
     11       6.7366      0.00000
     12       7.2188      0.00000

 k-point    66 :       0.3500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.7365      1.00000
      2      -7.5358      1.00000
      3      -5.1834      1.00000
      4      -2.4588      1.00000
      5      -1.2037      1.00000
      6       0.0829      1.00000
      7       1.0375      0.68989
      8       2.4140     -0.00000
      9       4.4825     -0.00000
     10       5.0591     -0.00000
     11       6.7366      0.00000
     12       7.2188      0.00000

 k-point    67 :      -0.0500    0.3500    0.0000
  band No.  band energies     occupation 
      1      -8.7365      1.00000
      2      -7.5358      1.00000
      3      -5.1834      1.00000
      4      -2.4588      1.00000
      5      -1.2037      1.00000
      6       0.0829      1.00000
      7       1.0375      0.68990
      8       2.4140     -0.00000
      9       4.4825     -0.00000
     10       5.0591     -0.00000
     11       6.7366      0.00000
     12       7.2188      0.00000

 k-point    68 :       0.3500   -0.0500    0.0000
  band No.  band energies     occupation 
      1      -8.7365      1.00000
      2      -7.5358      1.00000
      3      -5.1834      1.00000
      4      -2.4588      1.00000
      5      -1.2037      1.00000
      6       0.0829      1.00000
      7       1.0375      0.68990
      8       2.4140     -0.00000
      9       4.4825     -0.00000
     10       5.0591     -0.00000
     11       6.7366      0.00000
     12       7.2188      0.00000

 k-point    69 :      -0.0500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.7365      1.00000
      2      -7.5358      1.00000
      3      -5.1834      1.00000
      4      -2.4588      1.00000
      5      -1.2037      1.00000
      6       0.0829      1.00000
      7       1.0375      0.68990
      8       2.4140     -0.00000
      9       4.4825     -0.00000
     10       5.0591     -0.00000
     11       6.7366      0.00000
     12       7.2188      0.00000

 k-point    70 :      -0.4000   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -8.7365      1.00000
      2      -7.5358      1.00000
      3      -5.1834      1.00000
      4      -2.4588      1.00000
      5      -1.2037      1.00000
      6       0.0829      1.00000
      7       1.0375      0.68989
      8       2.4140     -0.00000
      9       4.4825     -0.00000
     10       5.0591     -0.00000
     11       6.7366      0.00000
     12       7.2189      0.00000

 k-point    71 :       0.4500    0.0500    0.0000
  band No.  band energies     occupation 
      1      -7.5300      1.00000
      2      -6.3299      1.00000
      3      -4.0050      1.00000
      4      -3.0435      1.00000
      5      -1.9736      1.00000
      6      -0.8032      1.00000
      7       0.7005      1.01057
      8       2.1129     -0.00000
      9       3.3493     -0.00000
     10       5.5356     -0.00000
     11       6.1347     -0.00000
     12       6.9340      0.00000

 k-point    72 :       0.4000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -7.5300      1.00000
      2      -6.3299      1.00000
      3      -4.0050      1.00000
      4      -3.0435      1.00000
      5      -1.9736      1.00000
      6      -0.8032      1.00000
      7       0.7005      1.01057
      8       2.1129     -0.00000
      9       3.3493     -0.00000
     10       5.5356     -0.00000
     11       6.1347     -0.00000
     12       6.9340      0.00000

 k-point    73 :      -0.0500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.5300      1.00000
      2      -6.3299      1.00000
      3      -4.0050      1.00000
      4      -3.0435      1.00000
      5      -1.9736      1.00000
      6      -0.8032      1.00000
      7       0.7005      1.01057
      8       2.1129     -0.00000
      9       3.3493     -0.00000
     10       5.5356     -0.00000
     11       6.1347     -0.00000
     12       6.9340      0.00000

 k-point    74 :       0.4000   -0.0500    0.0000
  band No.  band energies     occupation 
      1      -7.5300      1.00000
      2      -6.3299      1.00000
      3      -4.0050      1.00000
      4      -3.0435      1.00000
      5      -1.9736      1.00000
      6      -0.8032      1.00000
      7       0.7005      1.01057
      8       2.1129     -0.00000
      9       3.3493     -0.00000
     10       5.5356     -0.00000
     11       6.1347     -0.00000
     12       6.9340      0.00000

 k-point    75 :      -0.0500   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -7.5300      1.00000
      2      -6.3299      1.00000
      3      -4.0050      1.00000
      4      -3.0435      1.00000
      5      -1.9736      1.00000
      6      -0.8032      1.00000
      7       0.7005      1.01057
      8       2.1129     -0.00000
      9       3.3493     -0.00000
     10       5.5356     -0.00000
     11       6.1347     -0.00000
     12       6.9340      0.00000

 k-point    76 :      -0.4500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.5300      1.00000
      2      -6.3299      1.00000
      3      -4.0050      1.00000
      4      -3.0435      1.00000
      5      -1.9736      1.00000
      6      -0.8032      1.00000
      7       0.7005      1.01057
      8       2.1129     -0.00000
      9       3.3493     -0.00000
     10       5.5356     -0.00000
     11       6.1347     -0.00000
     12       6.9340      0.00000

 k-point    77 :       0.5000    0.0500    0.0000
  band No.  band energies     occupation 
      1      -6.1728      1.00000
      2      -4.9846      1.00000
      3      -4.6622      1.00000
      4      -3.5587      1.00000
      5      -2.5891      1.00000
      6      -0.9413      1.00000
      7       0.4176      1.00001
      8       1.8491     -0.00000
      9       3.3152     -0.00000
     10       4.7383     -0.00000
     11       6.4270     -0.00000
     12       6.9124      0.00000

 k-point    78 :       0.4500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1728      1.00000
      2      -4.9846      1.00000
      3      -4.6622      1.00000
      4      -3.5587      1.00000
      5      -2.5891      1.00000
      6      -0.9413      1.00000
      7       0.4176      1.00001
      8       1.8491     -0.00000
      9       3.3152     -0.00000
     10       4.7383     -0.00000
     11       6.4270     -0.00000
     12       6.9124      0.00000

 k-point    79 :      -0.0500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.1728      1.00000
      2      -4.9846      1.00000
      3      -4.6622      1.00000
      4      -3.5587      1.00000
      5      -2.5891      1.00000
      6      -0.9413      1.00000
      7       0.4176      1.00001
      8       1.8491     -0.00000
      9       3.3152     -0.00000
     10       4.7383     -0.00000
     11       6.4270     -0.00000
     12       6.9124      0.00000

 k-point    80 :       0.4500   -0.0500    0.0000
  band No.  band energies     occupation 
      1      -6.1728      1.00000
      2      -4.9846      1.00000
      3      -4.6622      1.00000
      4      -3.5587      1.00000
      5      -2.5891      1.00000
      6      -0.9413      1.00000
      7       0.4176      1.00001
      8       1.8491     -0.00000
      9       3.3152     -0.00000
     10       4.7383     -0.00000
     11       6.4270     -0.00000
     12       6.9124      0.00000

 k-point    81 :      -0.0500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1728      1.00000
      2      -4.9846      1.00000
      3      -4.6622      1.00000
      4      -3.5587      1.00000
      5      -2.5891      1.00000
      6      -0.9413      1.00000
      7       0.4176      1.00001
      8       1.8491     -0.00000
      9       3.3152     -0.00000
     10       4.7383     -0.00000
     11       6.4270     -0.00000
     12       6.9124      0.00000

 k-point    82 :       0.5000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.1728      1.00000
      2      -4.9846      1.00000
      3      -4.6622      1.00000
      4      -3.5587      1.00000
      5      -2.5891      1.00000
      6      -0.9413      1.00000
      7       0.4176      1.00001
      8       1.8491     -0.00000
      9       3.3152     -0.00000
     10       4.7383     -0.00000
     11       6.4270     -0.00000
     12       6.9124      0.00000

 k-point    83 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.1171      1.00000
      2     -10.9235      1.00000
      3      -8.5867      1.00000
      4      -5.7765      1.00000
      5      -2.5094      1.00000
      6       1.4500     -0.01378
      7       4.0000     -0.00000
      8       5.0617     -0.00000
      9       5.8000     -0.00000
     10       7.3324      0.00000
     11       7.5685      0.00000
     12       8.3789      0.00000

 k-point    84 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.1171      1.00000
      2     -10.9235      1.00000
      3      -8.5867      1.00000
      4      -5.7765      1.00000
      5      -2.5094      1.00000
      6       1.4500     -0.01378
      7       4.0000     -0.00000
      8       5.0617     -0.00000
      9       5.8000     -0.00000
     10       7.3324      0.00000
     11       7.5685      0.00000
     12       8.3792      0.00000

 k-point    85 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.1171      1.00000
      2     -10.9235      1.00000
      3      -8.5867      1.00000
      4      -5.7765      1.00000
      5      -2.5094      1.00000
      6       1.4500     -0.01378
      7       4.0000     -0.00000
      8       5.0617     -0.00000
      9       5.8000     -0.00000
     10       7.3324      0.00000
     11       7.5685      0.00000
     12       8.3779      0.00000

 k-point    86 :       0.2500    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.5923      1.00000
      2     -10.3976      1.00000
      3      -8.0566      1.00000
      4      -5.2396      1.00000
      5      -1.9857      1.00000
      6       1.9159     -0.00000
      7       4.3845     -0.00000
      8       5.4444     -0.00000
      9       5.9632     -0.00000
     10       6.4838     -0.00000
     11       7.0772      0.00000
     12       7.9650      0.00000

 k-point    87 :       0.1500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.5923      1.00000
      2     -10.3976      1.00000
      3      -8.0566      1.00000
      4      -5.2396      1.00000
      5      -1.9857      1.00000
      6       1.9159     -0.00000
      7       4.3845     -0.00000
      8       5.4444     -0.00000
      9       5.9632     -0.00000
     10       6.4838     -0.00000
     11       7.0772      0.00000
     12       7.9650      0.00000

 k-point    88 :      -0.1000    0.1500    0.0000
  band No.  band energies     occupation 
      1     -11.5923      1.00000
      2     -10.3976      1.00000
      3      -8.0566      1.00000
      4      -5.2396      1.00000
      5      -1.9857      1.00000
      6       1.9159     -0.00000
      7       4.3845     -0.00000
      8       5.4444     -0.00000
      9       5.9632     -0.00000
     10       6.4838     -0.00000
     11       7.0772      0.00000
     12       7.9650      0.00000

 k-point    89 :       0.1500   -0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.5923      1.00000
      2     -10.3976      1.00000
      3      -8.0566      1.00000
      4      -5.2396      1.00000
      5      -1.9857      1.00000
      6       1.9159     -0.00000
      7       4.3845     -0.00000
      8       5.4444     -0.00000
      9       5.9632     -0.00000
     10       6.4838     -0.00000
     11       7.0772      0.00000
     12       7.9650      0.00000

 k-point    90 :      -0.1000   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.5923      1.00000
      2     -10.3976      1.00000
      3      -8.0566      1.00000
      4      -5.2396      1.00000
      5      -1.9857      1.00000
      6       1.9159     -0.00000
      7       4.3845     -0.00000
      8       5.4444     -0.00000
      9       5.9632     -0.00000
     10       6.4838     -0.00000
     11       7.0772      0.00000
     12       7.9650      0.00000

 k-point    91 :      -0.2500   -0.1500    0.0000
  band No.  band energies     occupation 
      1     -11.5923      1.00000
      2     -10.3976      1.00000
      3      -8.0566      1.00000
      4      -5.2396      1.00000
      5      -1.9857      1.00000
      6       1.9159     -0.00000
      7       4.3845     -0.00000
      8       5.4444     -0.00000
      9       5.9632     -0.00000
     10       6.4838     -0.00000
     11       7.0772      0.00000
     12       7.9650      0.00000

 k-point    92 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9171      1.00000
      2      -9.7209      1.00000
      3      -7.3747      1.00000
      4      -4.5526      1.00000
      5      -1.3217      1.00000
      6       2.4309     -0.00000
      7       3.9467     -0.00000
      8       5.0866     -0.00000
      9       5.1663     -0.00000
     10       6.0500     -0.00000
     11       6.8360      0.00000
     12       7.1034      0.00000

 k-point    93 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.9171      1.00000
      2      -9.7209      1.00000
      3      -7.3747      1.00000
      4      -4.5526      1.00000
      5      -1.3217      1.00000
      6       2.4309     -0.00000
      7       3.9467     -0.00000
      8       5.0866     -0.00000
      9       5.1663     -0.00000
     10       6.0500     -0.00000
     11       6.8360      0.00000
     12       7.1034      0.00000

 k-point    94 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.9171      1.00000
      2      -9.7209      1.00000
      3      -7.3747      1.00000
      4      -4.5526      1.00000
      5      -1.3217      1.00000
      6       2.4309     -0.00000
      7       3.9467     -0.00000
      8       5.0866     -0.00000
      9       5.1663     -0.00000
     10       6.0500     -0.00000
     11       6.8360      0.00000
     12       7.1034      0.00000

 k-point    95 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9171      1.00000
      2      -9.7209      1.00000
      3      -7.3747      1.00000
      4      -4.5526      1.00000
      5      -1.3217      1.00000
      6       2.4309     -0.00000
      7       3.9467     -0.00000
      8       5.0866     -0.00000
      9       5.1663     -0.00000
     10       6.0500     -0.00000
     11       6.8360      0.00000
     12       7.1034      0.00000

 k-point    96 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.9171      1.00000
      2      -9.7209      1.00000
      3      -7.3747      1.00000
      4      -4.5526      1.00000
      5      -1.3217      1.00000
      6       2.4309     -0.00000
      7       3.9467     -0.00000
      8       5.0866     -0.00000
      9       5.1663     -0.00000
     10       6.0500     -0.00000
     11       6.8360      0.00000
     12       7.1034      0.00000

 k-point    97 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.9171      1.00000
      2      -9.7209      1.00000
      3      -7.3747      1.00000
      4      -4.5526      1.00000
      5      -1.3217      1.00000
      6       2.4309     -0.00000
      7       3.9467     -0.00000
      8       5.0866     -0.00000
      9       5.1663     -0.00000
     10       6.0500     -0.00000
     11       6.8360      0.00000
     12       7.1034      0.00000

 k-point    98 :       0.3500    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0909      1.00000
      2      -8.8928      1.00000
      3      -6.5415      1.00000
      4      -3.7215      1.00000
      5      -0.5477      1.00000
      6       1.8393     -0.00000
      7       2.9646     -0.00000
      8       3.6042     -0.00000
      9       5.1849     -0.00000
     10       5.6263     -0.00000
     11       6.2149     -0.00000
     12       7.0382      0.00000

 k-point    99 :       0.2500    0.3500    0.0000
  band No.  band energies     occupation 
      1     -10.0909      1.00000
      2      -8.8928      1.00000
      3      -6.5415      1.00000
      4      -3.7215      1.00000
      5      -0.5477      1.00000
      6       1.8393     -0.00000
      7       2.9646     -0.00000
      8       3.6042     -0.00000
      9       5.1849     -0.00000
     10       5.6263     -0.00000
     11       6.2149     -0.00000
     12       7.0382      0.00000

 k-point   100 :      -0.1000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0909      1.00000
      2      -8.8928      1.00000
      3      -6.5415      1.00000
      4      -3.7215      1.00000
      5      -0.5477      1.00000
      6       1.8393     -0.00000
      7       2.9646     -0.00000
      8       3.6042     -0.00000
      9       5.1849     -0.00000
     10       5.6263     -0.00000
     11       6.2149     -0.00000
     12       7.0382      0.00000

 k-point   101 :       0.2500   -0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0909      1.00000
      2      -8.8928      1.00000
      3      -6.5415      1.00000
      4      -3.7215      1.00000
      5      -0.5477      1.00000
      6       1.8393     -0.00000
      7       2.9646     -0.00000
      8       3.6042     -0.00000
      9       5.1849     -0.00000
     10       5.6263     -0.00000
     11       6.2149     -0.00000
     12       7.0382      0.00000

 k-point   102 :      -0.1000   -0.3500    0.0000
  band No.  band energies     occupation 
      1     -10.0909      1.00000
      2      -8.8928      1.00000
      3      -6.5415      1.00000
      4      -3.7215      1.00000
      5      -0.5477      1.00000
      6       1.8393     -0.00000
      7       2.9646     -0.00000
      8       3.6042     -0.00000
      9       5.1849     -0.00000
     10       5.6263     -0.00000
     11       6.2149     -0.00000
     12       7.0382      0.00000

 k-point   103 :      -0.3500   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0909      1.00000
      2      -8.8928      1.00000
      3      -6.5415      1.00000
      4      -3.7215      1.00000
      5      -0.5477      1.00000
      6       1.8393     -0.00000
      7       2.9646     -0.00000
      8       3.6042     -0.00000
      9       5.1849     -0.00000
     10       5.6263     -0.00000
     11       6.2149     -0.00000
     12       7.0382      0.00000

 k-point   104 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.1130      1.00000
      2      -7.9130      1.00000
      3      -5.5590      1.00000
      4      -2.7711      1.00000
      5      -0.2932      1.00000
      6       0.6208      1.00261
      7       1.3192     -0.03509
      8       3.4221     -0.00000
      9       4.1620     -0.00000
     10       5.4621     -0.00000
     11       5.9446     -0.00000
     12       6.8766      0.00000

 k-point   105 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.1130      1.00000
      2      -7.9130      1.00000
      3      -5.5590      1.00000
      4      -2.7711      1.00000
      5      -0.2932      1.00000
      6       0.6208      1.00261
      7       1.3192     -0.03509
      8       3.4221     -0.00000
      9       4.1620     -0.00000
     10       5.4621     -0.00000
     11       5.9446     -0.00000
     12       6.8766      0.00000

 k-point   106 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1130      1.00000
      2      -7.9130      1.00000
      3      -5.5590      1.00000
      4      -2.7711      1.00000
      5      -0.2932      1.00000
      6       0.6208      1.00261
      7       1.3192     -0.03509
      8       3.4221     -0.00000
      9       4.1620     -0.00000
     10       5.4621     -0.00000
     11       5.9446     -0.00000
     12       6.8766      0.00000

 k-point   107 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.1130      1.00000
      2      -7.9130      1.00000
      3      -5.5590      1.00000
      4      -2.7711      1.00000
      5      -0.2932      1.00000
      6       0.6208      1.00261
      7       1.3192     -0.03509
      8       3.4221     -0.00000
      9       4.1620     -0.00000
     10       5.4621     -0.00000
     11       5.9446     -0.00000
     12       6.8766      0.00000

 k-point   108 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.1130      1.00000
      2      -7.9130      1.00000
      3      -5.5590      1.00000
      4      -2.7711      1.00000
      5      -0.2932      1.00000
      6       0.6208      1.00261
      7       1.3192     -0.03509
      8       3.4221     -0.00000
      9       4.1620     -0.00000
     10       5.4621     -0.00000
     11       5.9446     -0.00000
     12       6.8766      0.00000

 k-point   109 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1130      1.00000
      2      -7.9130      1.00000
      3      -5.5590      1.00000
      4      -2.7711      1.00000
      5      -0.2932      1.00000
      6       0.6208      1.00261
      7       1.3192     -0.03509
      8       3.4221     -0.00000
      9       4.1620     -0.00000
     10       5.4621     -0.00000
     11       5.9446     -0.00000
     12       6.8766      0.00000

 k-point   110 :       0.4500    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.9825      1.00000
      2      -6.7817      1.00000
      3      -4.4369      1.00000
      4      -2.1560      1.00000
      5      -1.6002      1.00000
      6      -0.4612      1.00000
      7       1.5123     -0.00478
      8       1.8551     -0.00000
      9       4.1396     -0.00000
     10       4.9599     -0.00000
     11       5.5474     -0.00000
     12       6.5676      0.00000

 k-point   111 :       0.3500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -7.9825      1.00000
      2      -6.7817      1.00000
      3      -4.4369      1.00000
      4      -2.1560      1.00000
      5      -1.6002      1.00000
      6      -0.4612      1.00000
      7       1.5123     -0.00478
      8       1.8551     -0.00000
      9       4.1396     -0.00000
     10       4.9599     -0.00000
     11       5.5474     -0.00000
     12       6.5676      0.00000

 k-point   112 :      -0.1000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -7.9825      1.00000
      2      -6.7817      1.00000
      3      -4.4369      1.00000
      4      -2.1560      1.00000
      5      -1.6002      1.00000
      6      -0.4612      1.00000
      7       1.5123     -0.00478
      8       1.8551     -0.00000
      9       4.1396     -0.00000
     10       4.9599     -0.00000
     11       5.5474     -0.00000
     12       6.5676      0.00000

 k-point   113 :       0.3500   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.9825      1.00000
      2      -6.7817      1.00000
      3      -4.4369      1.00000
      4      -2.1560      1.00000
      5      -1.6002      1.00000
      6      -0.4612      1.00000
      7       1.5123     -0.00478
      8       1.8551     -0.00000
      9       4.1396     -0.00000
     10       4.9599     -0.00000
     11       5.5474     -0.00000
     12       6.5676      0.00000

 k-point   114 :      -0.1000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -7.9825      1.00000
      2      -6.7817      1.00000
      3      -4.4369      1.00000
      4      -2.1560      1.00000
      5      -1.6002      1.00000
      6      -0.4612      1.00000
      7       1.5123     -0.00478
      8       1.8551     -0.00000
      9       4.1396     -0.00000
     10       4.9599     -0.00000
     11       5.5474     -0.00000
     12       6.5676      0.00000

 k-point   115 :      -0.4500   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -7.9825      1.00000
      2      -6.7817      1.00000
      3      -4.4369      1.00000
      4      -2.1560      1.00000
      5      -1.6002      1.00000
      6      -0.4612      1.00000
      7       1.5123     -0.00478
      8       1.8551     -0.00000
      9       4.1396     -0.00000
     10       4.9599     -0.00000
     11       5.5474     -0.00000
     12       6.5676      0.00000

 k-point   116 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.6996      1.00000
      2      -5.5033      1.00000
      3      -3.7007      1.00000
      4      -3.2592      1.00000
      5      -2.4246      1.00000
      6      -0.3367      1.00000
      7       0.2369      1.00000
      8       2.6710     -0.00000
      9       2.8575     -0.00000
     10       4.9361     -0.00000
     11       5.5361     -0.00000
     12       6.1618     -0.00000

 k-point   117 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.6996      1.00000
      2      -5.5033      1.00000
      3      -3.7007      1.00000
      4      -3.2592      1.00000
      5      -2.4246      1.00000
      6      -0.3367      1.00000
      7       0.2369      1.00000
      8       2.6710     -0.00000
      9       2.8575     -0.00000
     10       4.9361     -0.00000
     11       5.5361     -0.00000
     12       6.1618     -0.00000

 k-point   118 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.6996      1.00000
      2      -5.5033      1.00000
      3      -3.7007      1.00000
      4      -3.2592      1.00000
      5      -2.4246      1.00000
      6      -0.3367      1.00000
      7       0.2369      1.00000
      8       2.6710     -0.00000
      9       2.8575     -0.00000
     10       4.9361     -0.00000
     11       5.5361     -0.00000
     12       6.1618     -0.00000

 k-point   119 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.6996      1.00000
      2      -5.5033      1.00000
      3      -3.7007      1.00000
      4      -3.2592      1.00000
      5      -2.4246      1.00000
      6      -0.3367      1.00000
      7       0.2369      1.00000
      8       2.6710     -0.00000
      9       2.8575     -0.00000
     10       4.9361     -0.00000
     11       5.5361     -0.00000
     12       6.1618     -0.00000

 k-point   120 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.6996      1.00000
      2      -5.5033      1.00000
      3      -3.7007      1.00000
      4      -3.2592      1.00000
      5      -2.4246      1.00000
      6      -0.3367      1.00000
      7       0.2369      1.00000
      8       2.6710     -0.00000
      9       2.8575     -0.00000
     10       4.9361     -0.00000
     11       5.5361     -0.00000
     12       6.1618     -0.00000

 k-point   121 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.6996      1.00000
      2      -5.5033      1.00000
      3      -3.7007      1.00000
      4      -3.2592      1.00000
      5      -2.4246      1.00000
      6      -0.3367      1.00000
      7       0.2369      1.00000
      8       2.6710     -0.00000
      9       2.8575     -0.00000
     10       4.9361     -0.00000
     11       5.5361     -0.00000
     12       6.1618     -0.00000

 k-point   122 :      -0.4500    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.3240      1.00000
      2      -5.2081      1.00000
      3      -4.1461      1.00000
      4      -4.0448      1.00000
      5      -2.0720      1.00000
      6      -1.1804      1.00000
      7       1.0483      0.63587
      8       1.4415     -0.01482
      9       3.8246     -0.00000
     10       4.3922     -0.00000
     11       5.0602     -0.00000
     12       6.1170     -0.00000

 k-point   123 :       0.4500   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.3240      1.00000
      2      -5.2081      1.00000
      3      -4.1461      1.00000
      4      -4.0448      1.00000
      5      -2.0720      1.00000
      6      -1.1804      1.00000
      7       1.0483      0.63586
      8       1.4415     -0.01482
      9       3.8246     -0.00000
     10       4.3922     -0.00000
     11       5.0602     -0.00000
     12       6.1170     -0.00000

 k-point   124 :      -0.1000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.3240      1.00000
      2      -5.2081      1.00000
      3      -4.1461      1.00000
      4      -4.0448      1.00000
      5      -2.0720      1.00000
      6      -1.1804      1.00000
      7       1.0483      0.63586
      8       1.4415     -0.01482
      9       3.8246     -0.00000
     10       4.3922     -0.00000
     11       5.0602     -0.00000
     12       6.1170     -0.00000

 k-point   125 :       0.3000    0.1500    0.0000
  band No.  band energies     occupation 
      1     -10.9922      1.00000
      2      -9.7961      1.00000
      3      -7.4505      1.00000
      4      -4.6285      1.00000
      5      -1.3935      1.00000
      6       2.4071     -0.00000
      7       4.5768     -0.00000
      8       5.3044     -0.00000
      9       5.5651     -0.00000
     10       6.1165     -0.00000
     11       6.2722     -0.00000
     12       6.3921     -0.00000

 k-point   126 :       0.1500    0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.9922      1.00000
      2      -9.7961      1.00000
      3      -7.4505      1.00000
      4      -4.6285      1.00000
      5      -1.3935      1.00000
      6       2.4071     -0.00000
      7       4.5768     -0.00000
      8       5.3044     -0.00000
      9       5.5651     -0.00000
     10       6.1165     -0.00000
     11       6.2722     -0.00000
     12       6.3921     -0.00000

 k-point   127 :      -0.1500    0.1500    0.0000
  band No.  band energies     occupation 
      1     -10.9922      1.00000
      2      -9.7961      1.00000
      3      -7.4505      1.00000
      4      -4.6285      1.00000
      5      -1.3935      1.00000
      6       2.4071     -0.00000
      7       4.5768     -0.00000
      8       5.3044     -0.00000
      9       5.5651     -0.00000
     10       6.1165     -0.00000
     11       6.2722     -0.00000
     12       6.3921     -0.00000

 k-point   128 :       0.3500    0.1500    0.0000
  band No.  band energies     occupation 
      1     -10.2412      1.00000
      2      -9.0435      1.00000
      3      -6.6929      1.00000
      4      -3.8705      1.00000
      5      -0.6725      1.00000
      6       2.7090     -0.00000
      7       3.4645     -0.00000
      8       4.3395     -0.00000
      9       4.6803     -0.00000
     10       5.5955     -0.00000
     11       5.7692     -0.00000
     12       6.5504      0.00000

 k-point   129 :       0.2000    0.3500    0.0000
  band No.  band energies     occupation 
      1     -10.2412      1.00000
      2      -9.0435      1.00000
      3      -6.6929      1.00000
      4      -3.8705      1.00000
      5      -0.6725      1.00000
      6       2.7090     -0.00000
      7       3.4645     -0.00000
      8       4.3395     -0.00000
      9       4.6803     -0.00000
     10       5.5955     -0.00000
     11       5.7692     -0.00000
     12       6.5504      0.00000

 k-point   130 :      -0.1500    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.2412      1.00000
      2      -9.0435      1.00000
      3      -6.6929      1.00000
      4      -3.8705      1.00000
      5      -0.6725      1.00000
      6       2.7090     -0.00000
      7       3.4645     -0.00000
      8       4.3395     -0.00000
      9       4.6803     -0.00000
     10       5.5955     -0.00000
     11       5.7692     -0.00000
     12       6.5504      0.00000

 k-point   131 :       0.2000   -0.1500    0.0000
  band No.  band energies     occupation 
      1     -10.2412      1.00000
      2      -9.0435      1.00000
      3      -6.6929      1.00000
      4      -3.8705      1.00000
      5      -0.6725      1.00000
      6       2.7090     -0.00000
      7       3.4645     -0.00000
      8       4.3395     -0.00000
      9       4.6803     -0.00000
     10       5.5955     -0.00000
     11       5.7692     -0.00000
     12       6.5504      0.00000

 k-point   132 :      -0.1500   -0.3500    0.0000
  band No.  band energies     occupation 
      1     -10.2412      1.00000
      2      -9.0435      1.00000
      3      -6.6929      1.00000
      4      -3.8705      1.00000
      5      -0.6725      1.00000
      6       2.7090     -0.00000
      7       3.4645     -0.00000
      8       4.3395     -0.00000
      9       4.6803     -0.00000
     10       5.5955     -0.00000
     11       5.7692     -0.00000
     12       6.5504      0.00000

 k-point   133 :      -0.3500   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.2412      1.00000
      2      -9.0435      1.00000
      3      -6.6929      1.00000
      4      -3.8705      1.00000
      5      -0.6725      1.00000
      6       2.7090     -0.00000
      7       3.4645     -0.00000
      8       4.3395     -0.00000
      9       4.6803     -0.00000
     10       5.5955     -0.00000
     11       5.7692     -0.00000
     12       6.5504      0.00000

 k-point   134 :       0.4000    0.1500    0.0000
  band No.  band energies     occupation 
      1      -9.3388      1.00000
      2      -8.1393      1.00000
      3      -5.7851      1.00000
      4      -2.9783      1.00000
      5       0.0730      1.00000
      6       1.2882     -0.02759
      7       2.4019     -0.00000
      8       3.6181     -0.00000
      9       4.3979     -0.00000
     10       4.4867     -0.00000
     11       5.3603     -0.00000
     12       6.4234     -0.00000

 k-point   135 :       0.2500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.3388      1.00000
      2      -8.1393      1.00000
      3      -5.7851      1.00000
      4      -2.9783      1.00000
      5       0.0730      1.00000
      6       1.2882     -0.02759
      7       2.4019     -0.00000
      8       3.6181     -0.00000
      9       4.3979     -0.00000
     10       4.4867     -0.00000
     11       5.3603     -0.00000
     12       6.4234     -0.00000

 k-point   136 :      -0.1500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.3388      1.00000
      2      -8.1393      1.00000
      3      -5.7851      1.00000
      4      -2.9783      1.00000
      5       0.0730      1.00000
      6       1.2882     -0.02759
      7       2.4019     -0.00000
      8       3.6181     -0.00000
      9       4.3979     -0.00000
     10       4.4867     -0.00000
     11       5.3603     -0.00000
     12       6.4234     -0.00000

 k-point   137 :       0.2500   -0.1500    0.0000
  band No.  band energies     occupation 
      1      -9.3388      1.00000
      2      -8.1393      1.00000
      3      -5.7851      1.00000
      4      -2.9783      1.00000
      5       0.0730      1.00000
      6       1.2882     -0.02759
      7       2.4019     -0.00000
      8       3.6181     -0.00000
      9       4.3979     -0.00000
     10       4.4867     -0.00000
     11       5.3603     -0.00000
     12       6.4234     -0.00000

 k-point   138 :      -0.1500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.3388      1.00000
      2      -8.1393      1.00000
      3      -5.7851      1.00000
      4      -2.9783      1.00000
      5       0.0730      1.00000
      6       1.2882     -0.02759
      7       2.4019     -0.00000
      8       3.6181     -0.00000
      9       4.3979     -0.00000
     10       4.4867     -0.00000
     11       5.3603     -0.00000
     12       6.4234     -0.00000

 k-point   139 :      -0.4000   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.3388      1.00000
      2      -8.1393      1.00000
      3      -5.7851      1.00000
      4      -2.9783      1.00000
      5       0.0730      1.00000
      6       1.2882     -0.02759
      7       2.4019     -0.00000
      8       3.6181     -0.00000
      9       4.3979     -0.00000
     10       4.4867     -0.00000
     11       5.3603     -0.00000
     12       6.4234     -0.00000

 k-point   140 :       0.4500    0.1500    0.0000
  band No.  band energies     occupation 
      1      -8.2840      1.00000
      2      -7.0833      1.00000
      3      -4.7321      1.00000
      4      -2.0237      1.00000
      5      -0.7625      1.00000
      6       0.5087      1.00019
      7       1.4275     -0.01767
      8       2.7792     -0.00000
      9       3.4678     -0.00000
     10       4.5352     -0.00000
     11       5.1597     -0.00000
     12       5.8323     -0.00000

 k-point   141 :       0.3000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.2840      1.00000
      2      -7.0833      1.00000
      3      -4.7321      1.00000
      4      -2.0237      1.00000
      5      -0.7625      1.00000
      6       0.5087      1.00019
      7       1.4275     -0.01767
      8       2.7792     -0.00000
      9       3.4678     -0.00000
     10       4.5352     -0.00000
     11       5.1597     -0.00000
     12       5.8323     -0.00000

 k-point   142 :      -0.1500    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2840      1.00000
      2      -7.0833      1.00000
      3      -4.7321      1.00000
      4      -2.0237      1.00000
      5      -0.7625      1.00000
      6       0.5087      1.00019
      7       1.4275     -0.01767
      8       2.7792     -0.00000
      9       3.4678     -0.00000
     10       4.5352     -0.00000
     11       5.1597     -0.00000
     12       5.8323     -0.00000

 k-point   143 :       0.3000   -0.1500    0.0000
  band No.  band energies     occupation 
      1      -8.2840      1.00000
      2      -7.0833      1.00000
      3      -4.7321      1.00000
      4      -2.0237      1.00000
      5      -0.7625      1.00000
      6       0.5087      1.00019
      7       1.4275     -0.01767
      8       2.7792     -0.00000
      9       3.4678     -0.00000
     10       4.5352     -0.00000
     11       5.1597     -0.00000
     12       5.8323     -0.00000

 k-point   144 :      -0.1500   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.2840      1.00000
      2      -7.0833      1.00000
      3      -4.7321      1.00000
      4      -2.0237      1.00000
      5      -0.7625      1.00000
      6       0.5087      1.00019
      7       1.4275     -0.01767
      8       2.7792     -0.00000
      9       3.4678     -0.00000
     10       4.5352     -0.00000
     11       5.1597     -0.00000
     12       5.8323     -0.00000

 k-point   145 :      -0.4500   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2840      1.00000
      2      -7.0833      1.00000
      3      -4.7321      1.00000
      4      -2.0237      1.00000
      5      -0.7625      1.00000
      6       0.5087      1.00019
      7       1.4275     -0.01767
      8       2.7792     -0.00000
      9       3.4678     -0.00000
     10       4.5352     -0.00000
     11       5.1597     -0.00000
     12       5.8323     -0.00000

 k-point   146 :       0.5000    0.1500    0.0000
  band No.  band energies     occupation 
      1      -7.0765      1.00000
      2      -5.8778      1.00000
      3      -3.5597      1.00000
      4      -2.5957      1.00000
      5      -1.5388      1.00000
      6      -0.3769      1.00000
      7       1.0929      0.45695
      8       2.4056     -0.00000
      9       3.1643     -0.00000
     10       3.8621     -0.00000
     11       4.7194     -0.00000
     12       6.1644     -0.00000

 k-point   147 :       0.3500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.0765      1.00000
      2      -5.8778      1.00000
      3      -3.5597      1.00000
      4      -2.5957      1.00000
      5      -1.5388      1.00000
      6      -0.3769      1.00000
      7       1.0929      0.45695
      8       2.4056     -0.00000
      9       3.1643     -0.00000
     10       3.8621     -0.00000
     11       4.7194     -0.00000
     12       6.1644     -0.00000

 k-point   148 :      -0.1500    0.3500    0.0000
  band No.  band energies     occupation 
      1      -7.0765      1.00000
      2      -5.8778      1.00000
      3      -3.5597      1.00000
      4      -2.5957      1.00000
      5      -1.5388      1.00000
      6      -0.3769      1.00000
      7       1.0929      0.45695
      8       2.4056     -0.00000
      9       3.1643     -0.00000
     10       3.8621     -0.00000
     11       4.7194     -0.00000
     12       6.1644     -0.00000

 k-point   149 :       0.3500   -0.1500    0.0000
  band No.  band energies     occupation 
      1      -7.0765      1.00000
      2      -5.8778      1.00000
      3      -3.5597      1.00000
      4      -2.5957      1.00000
      5      -1.5388      1.00000
      6      -0.3769      1.00000
      7       1.0929      0.45695
      8       2.4056     -0.00000
      9       3.1643     -0.00000
     10       3.8621     -0.00000
     11       4.7194     -0.00000
     12       6.1644     -0.00000

 k-point   150 :      -0.1500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.0765      1.00000
      2      -5.8778      1.00000
      3      -3.5597      1.00000
      4      -2.5957      1.00000
      5      -1.5388      1.00000
      6      -0.3769      1.00000
      7       1.0929      0.45695
      8       2.4056     -0.00000
      9       3.1643     -0.00000
     10       3.8621     -0.00000
     11       4.7194     -0.00000
     12       6.1644     -0.00000

 k-point   151 :       0.5000   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -7.0765      1.00000
      2      -5.8778      1.00000
      3      -3.5597      1.00000
      4      -2.5957      1.00000
      5      -1.5388      1.00000
      6      -0.3769      1.00000
      7       1.0929      0.45695
      8       2.4056     -0.00000
      9       3.1643     -0.00000
     10       3.8621     -0.00000
     11       4.7194     -0.00000
     12       6.1644     -0.00000

 k-point   152 :      -0.4500    0.1500    0.0000
  band No.  band energies     occupation 
      1      -5.7190      1.00000
      2      -4.5338      1.00000
      3      -4.2105      1.00000
      4      -3.1166      1.00000
      5      -2.1490      1.00000
      6      -0.5056      1.00000
      7       0.7843      1.02816
      8       2.0928     -0.00000
      9       3.1054     -0.00000
     10       3.9185     -0.00000
     11       4.4925     -0.00000
     12       5.2740     -0.00000

 k-point   153 :       0.4000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.7190      1.00000
      2      -4.5338      1.00000
      3      -4.2105      1.00000
      4      -3.1166      1.00000
      5      -2.1490      1.00000
      6      -0.5056      1.00000
      7       0.7843      1.02816
      8       2.0928     -0.00000
      9       3.1054     -0.00000
     10       3.9185     -0.00000
     11       4.4925     -0.00000
     12       5.2740     -0.00000

 k-point   154 :      -0.1500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.7190      1.00000
      2      -4.5338      1.00000
      3      -4.2105      1.00000
      4      -3.1166      1.00000
      5      -2.1490      1.00000
      6      -0.5056      1.00000
      7       0.7843      1.02816
      8       2.0928     -0.00000
      9       3.1054     -0.00000
     10       3.9185     -0.00000
     11       4.4925     -0.00000
     12       5.2740     -0.00000

 k-point   155 :       0.4000   -0.1500    0.0000
  band No.  band energies     occupation 
      1      -5.7190      1.00000
      2      -4.5338      1.00000
      3      -4.2105      1.00000
      4      -3.1166      1.00000
      5      -2.1490      1.00000
      6      -0.5056      1.00000
      7       0.7843      1.02816
      8       2.0928     -0.00000
      9       3.1054     -0.00000
     10       3.9185     -0.00000
     11       4.4925     -0.00000
     12       5.2740     -0.00000

 k-point   156 :      -0.1500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.7190      1.00000
      2      -4.5338      1.00000
      3      -4.2105      1.00000
      4      -3.1166      1.00000
      5      -2.1490      1.00000
      6      -0.5056      1.00000
      7       0.7843      1.02816
      8       2.0928     -0.00000
      9       3.1054     -0.00000
     10       3.9185     -0.00000
     11       4.4925     -0.00000
     12       5.2740     -0.00000

 k-point   157 :       0.4500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.7190      1.00000
      2      -4.5338      1.00000
      3      -4.2105      1.00000
      4      -3.1166      1.00000
      5      -2.1490      1.00000
      6      -0.5056      1.00000
      7       0.7843      1.02816
      8       2.0928     -0.00000
      9       3.1054     -0.00000
     10       3.9185     -0.00000
     11       4.4925     -0.00000
     12       5.2740     -0.00000

 k-point   158 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.4140      1.00000
      2      -8.2147      1.00000
      3      -5.8606      1.00000
      4      -3.0492      1.00000
      5       0.0700      1.00000
      6       2.3938     -0.00000
      7       2.5474     -0.00000
      8       3.5284     -0.00000
      9       3.6800     -0.00000
     10       4.4406     -0.00000
     11       5.6110     -0.00000
     12       6.0711     -0.00000

 k-point   159 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.4140      1.00000
      2      -8.2147      1.00000
      3      -5.8606      1.00000
      4      -3.0492      1.00000
      5       0.0700      1.00000
      6       2.3938     -0.00000
      7       2.5474     -0.00000
      8       3.5284     -0.00000
      9       3.6800     -0.00000
     10       4.4406     -0.00000
     11       5.6110     -0.00000
     12       6.0711     -0.00000

 k-point   160 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.4140      1.00000
      2      -8.2147      1.00000
      3      -5.8606      1.00000
      4      -3.0492      1.00000
      5       0.0700      1.00000
      6       2.3938     -0.00000
      7       2.5474     -0.00000
      8       3.5284     -0.00000
      9       3.6801     -0.00000
     10       4.4406     -0.00000
     11       5.6110     -0.00000
     12       6.0711     -0.00000

 k-point   161 :       0.4500    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.4347      1.00000
      2      -7.2342      1.00000
      3      -4.8809      1.00000
      4      -2.1171      1.00000
      5       0.3276      1.00000
      6       1.1697      0.16716
      7       1.8936     -0.00000
      8       2.1630     -0.00000
      9       3.1297     -0.00000
     10       4.0572     -0.00000
     11       5.0597     -0.00000
     12       5.5659     -0.00000

 k-point   162 :       0.2500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.4347      1.00000
      2      -7.2342      1.00000
      3      -4.8809      1.00000
      4      -2.1171      1.00000
      5       0.3276      1.00000
      6       1.1697      0.16715
      7       1.8936     -0.00000
      8       2.1630     -0.00000
      9       3.1297     -0.00000
     10       4.0572     -0.00000
     11       5.0597     -0.00000
     12       5.5659     -0.00000

 k-point   163 :      -0.2000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.4347      1.00000
      2      -7.2342      1.00000
      3      -4.8809      1.00000
      4      -2.1171      1.00000
      5       0.3276      1.00000
      6       1.1697      0.16715
      7       1.8936     -0.00000
      8       2.1630     -0.00000
      9       3.1297     -0.00000
     10       4.0572     -0.00000
     11       5.0597     -0.00000
     12       5.5659     -0.00000

 k-point   164 :       0.2500   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.4347      1.00000
      2      -7.2342      1.00000
      3      -4.8809      1.00000
      4      -2.1171      1.00000
      5       0.3276      1.00000
      6       1.1697      0.16715
      7       1.8936     -0.00000
      8       2.1630     -0.00000
      9       3.1297     -0.00000
     10       4.0572     -0.00000
     11       5.0597     -0.00000
     12       5.5659     -0.00000

 k-point   165 :      -0.2000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.4347      1.00000
      2      -7.2342      1.00000
      3      -4.8809      1.00000
      4      -2.1171      1.00000
      5       0.3276      1.00000
      6       1.1697      0.16716
      7       1.8936     -0.00000
      8       2.1630     -0.00000
      9       3.1297     -0.00000
     10       4.0572     -0.00000
     11       5.0597     -0.00000
     12       5.5659     -0.00000

 k-point   166 :      -0.4500   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.4347      1.00000
      2      -7.2342      1.00000
      3      -4.8809      1.00000
      4      -2.1171      1.00000
      5       0.3276      1.00000
      6       1.1697      0.16715
      7       1.8936     -0.00000
      8       2.1630     -0.00000
      9       3.1297     -0.00000
     10       4.0572     -0.00000
     11       5.0597     -0.00000
     12       5.5659     -0.00000

 k-point   167 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3027      1.00000
      2      -6.1032      1.00000
      3      -3.7657      1.00000
      4      -1.5041      1.00000
      5      -0.9627      1.00000
      6       0.1626      1.00000
      7       1.4674     -0.01014
      8       2.1121     -0.00000
      9       2.5418     -0.00000
     10       3.0762     -0.00000
     11       4.8961     -0.00000
     12       5.4367     -0.00000

 k-point   168 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.3027      1.00000
      2      -6.1032      1.00000
      3      -3.7657      1.00000
      4      -1.5041      1.00000
      5      -0.9627      1.00000
      6       0.1626      1.00000
      7       1.4674     -0.01014
      8       2.1121     -0.00000
      9       2.5418     -0.00000
     10       3.0762     -0.00000
     11       4.8961     -0.00000
     12       5.4367     -0.00000

 k-point   169 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.3027      1.00000
      2      -6.1032      1.00000
      3      -3.7657      1.00000
      4      -1.5041      1.00000
      5      -0.9627      1.00000
      6       0.1626      1.00000
      7       1.4674     -0.01014
      8       2.1121     -0.00000
      9       2.5418     -0.00000
     10       3.0762     -0.00000
     11       4.8961     -0.00000
     12       5.4367     -0.00000

 k-point   170 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3027      1.00000
      2      -6.1032      1.00000
      3      -3.7657      1.00000
      4      -1.5041      1.00000
      5      -0.9627      1.00000
      6       0.1626      1.00000
      7       1.4674     -0.01014
      8       2.1121     -0.00000
      9       2.5418     -0.00000
     10       3.0762     -0.00000
     11       4.8961     -0.00000
     12       5.4367     -0.00000

 k-point   171 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.3027      1.00000
      2      -6.1032      1.00000
      3      -3.7657      1.00000
      4      -1.5041      1.00000
      5      -0.9627      1.00000
      6       0.1626      1.00000
      7       1.4674     -0.01014
      8       2.1121     -0.00000
      9       2.5418     -0.00000
     10       3.0762     -0.00000
     11       4.8961     -0.00000
     12       5.4367     -0.00000

 k-point   172 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.3027      1.00000
      2      -6.1032      1.00000
      3      -3.7657      1.00000
      4      -1.5041      1.00000
      5      -0.9627      1.00000
      6       0.1626      1.00000
      7       1.4674     -0.01014
      8       2.1121     -0.00000
      9       2.5418     -0.00000
     10       3.0762     -0.00000
     11       4.8961     -0.00000
     12       5.4367     -0.00000

 k-point   173 :      -0.4500    0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.0191      1.00000
      2      -4.8270      1.00000
      3      -3.0289      1.00000
      4      -2.6004      1.00000
      5      -1.7636      1.00000
      6       0.2606      1.00000
      7       0.6945      1.00955
      8       1.4256     -0.01785
      9       2.6299     -0.00000
     10       3.5868     -0.00000
     11       3.7478     -0.00000
     12       5.0710     -0.00000

 k-point   174 :       0.3500   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.0191      1.00000
      2      -4.8270      1.00000
      3      -3.0289      1.00000
      4      -2.6004      1.00000
      5      -1.7636      1.00000
      6       0.2606      1.00000
      7       0.6945      1.00955
      8       1.4256     -0.01785
      9       2.6299     -0.00000
     10       3.5868     -0.00000
     11       3.7478     -0.00000
     12       5.0710     -0.00000

 k-point   175 :      -0.2000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -6.0191      1.00000
      2      -4.8270      1.00000
      3      -3.0289      1.00000
      4      -2.6004      1.00000
      5      -1.7636      1.00000
      6       0.2606      1.00000
      7       0.6945      1.00955
      8       1.4256     -0.01785
      9       2.6299     -0.00000
     10       3.5868     -0.00000
     11       3.7478     -0.00000
     12       5.0710     -0.00000

 k-point   176 :       0.3500   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.0191      1.00000
      2      -4.8270      1.00000
      3      -3.0289      1.00000
      4      -2.6004      1.00000
      5      -1.7636      1.00000
      6       0.2606      1.00000
      7       0.6945      1.00955
      8       1.4256     -0.01785
      9       2.6299     -0.00000
     10       3.5868     -0.00000
     11       3.7478     -0.00000
     12       5.0710     -0.00000

 k-point   177 :      -0.2000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.0191      1.00000
      2      -4.8270      1.00000
      3      -3.0289      1.00000
      4      -2.6004      1.00000
      5      -1.7636      1.00000
      6       0.2606      1.00000
      7       0.6945      1.00955
      8       1.4256     -0.01785
      9       2.6299     -0.00000
     10       3.5868     -0.00000
     11       3.7478     -0.00000
     12       5.0710     -0.00000

 k-point   178 :       0.4500   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -6.0191      1.00000
      2      -4.8270      1.00000
      3      -3.0289      1.00000
      4      -2.6004      1.00000
      5      -1.7636      1.00000
      6       0.2606      1.00000
      7       0.6945      1.00955
      8       1.4256     -0.01785
      9       2.6299     -0.00000
     10       3.5868     -0.00000
     11       3.7478     -0.00000
     12       5.0710     -0.00000

 k-point   179 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -4.6474      1.00000
      2      -4.5256      1.00000
      3      -3.4716      1.00000
      4      -3.3813      1.00000
      5      -1.4335      1.00000
      6      -0.5294      1.00000
      7       1.0746      0.53718
      8       1.3779     -0.02857
      9       2.3658     -0.00000
     10       3.0739     -0.00000
     11       4.6052     -0.00000
     12       5.0469     -0.00000

 k-point   180 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.6474      1.00000
      2      -4.5256      1.00000
      3      -3.4716      1.00000
      4      -3.3813      1.00000
      5      -1.4335      1.00000
      6      -0.5294      1.00000
      7       1.0746      0.53718
      8       1.3779     -0.02857
      9       2.3658     -0.00000
     10       3.0739     -0.00000
     11       4.6052     -0.00000
     12       5.0469     -0.00000

 k-point   181 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.6474      1.00000
      2      -4.5256      1.00000
      3      -3.4716      1.00000
      4      -3.3813      1.00000
      5      -1.4335      1.00000
      6      -0.5294      1.00000
      7       1.0746      0.53718
      8       1.3779     -0.02857
      9       2.3658     -0.00000
     10       3.0739     -0.00000
     11       4.6052     -0.00000
     12       5.0469     -0.00000

 k-point   182 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.3782      1.00000
      2      -6.1785      1.00000
      3      -3.8366      1.00000
      4      -1.2248      1.00000
      5      -0.0733      1.00000
      6       0.2747      1.00000
      7       1.2276      0.03158
      8       1.5069     -0.00524
      9       2.4663     -0.00000
     10       3.3197     -0.00000
     11       4.1831     -0.00000
     12       5.7489     -0.00000

 k-point   183 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.3782      1.00000
      2      -6.1785      1.00000
      3      -3.8366      1.00000
      4      -1.2248      1.00000
      5      -0.0733      1.00000
      6       0.2747      1.00000
      7       1.2276      0.03158
      8       1.5069     -0.00524
      9       2.4663     -0.00000
     10       3.3198     -0.00000
     11       4.1831     -0.00000
     12       5.7489     -0.00000

 k-point   184 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.3782      1.00000
      2      -6.1785      1.00000
      3      -3.8366      1.00000
      4      -1.2248      1.00000
      5      -0.0733      1.00000
      6       0.2747      1.00000
      7       1.2276      0.03158
      8       1.5069     -0.00524
      9       2.4663     -0.00000
     10       3.3197     -0.00000
     11       4.1831     -0.00000
     12       5.7489     -0.00000

 k-point   185 :      -0.4500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1695      1.00000
      2      -4.9754      1.00000
      3      -2.6838      1.00000
      4      -1.7081      1.00000
      5      -0.7279      1.00000
      6      -0.2874      1.00000
      7       0.3994      1.00001
      8       1.1214      0.33633
      9       2.1592     -0.00000
     10       3.3867     -0.00000
     11       3.6552     -0.00000
     12       4.8268     -0.00000

 k-point   186 :       0.3000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.1695      1.00000
      2      -4.9754      1.00000
      3      -2.6838      1.00000
      4      -1.7081      1.00000
      5      -0.7279      1.00000
      6      -0.2874      1.00000
      7       0.3994      1.00001
      8       1.1214      0.33633
      9       2.1592     -0.00000
     10       3.3867     -0.00000
     11       3.6552     -0.00000
     12       4.8268     -0.00000

 k-point   187 :      -0.2500    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.1695      1.00000
      2      -4.9754      1.00000
      3      -2.6838      1.00000
      4      -1.7081      1.00000
      5      -0.7279      1.00000
      6      -0.2874      1.00000
      7       0.3994      1.00001
      8       1.1214      0.33633
      9       2.1592     -0.00000
     10       3.3867     -0.00000
     11       3.6552     -0.00000
     12       4.8268     -0.00000

 k-point   188 :       0.3000   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1695      1.00000
      2      -4.9754      1.00000
      3      -2.6838      1.00000
      4      -1.7081      1.00000
      5      -0.7279      1.00000
      6      -0.2874      1.00000
      7       0.3994      1.00001
      8       1.1214      0.33633
      9       2.1592     -0.00000
     10       3.3867     -0.00000
     11       3.6552     -0.00000
     12       4.8268     -0.00000

 k-point   189 :      -0.2500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.1695      1.00000
      2      -4.9754      1.00000
      3      -2.6838      1.00000
      4      -1.7081      1.00000
      5      -0.7279      1.00000
      6      -0.2874      1.00000
      7       0.3994      1.00001
      8       1.1214      0.33633
      9       2.1592     -0.00000
     10       3.3867     -0.00000
     11       3.6552     -0.00000
     12       4.8268     -0.00000

 k-point   190 :       0.4500   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.1695      1.00000
      2      -4.9754      1.00000
      3      -2.6838      1.00000
      4      -1.7081      1.00000
      5      -0.7279      1.00000
      6      -0.2874      1.00000
      7       0.3994      1.00001
      8       1.1214      0.33633
      9       2.1592     -0.00000
     10       3.3867     -0.00000
     11       3.6552     -0.00000
     12       4.8268     -0.00000

 k-point   191 :      -0.4000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8133      1.00000
      2      -3.6377      1.00000
      3      -3.3112      1.00000
      4      -2.2406      1.00000
      5      -1.3084      1.00000
      6      -0.4011      1.00000
      7       0.2860      1.00000
      8       0.6239      1.00278
      9       2.1535     -0.00000
     10       3.1423     -0.00000
     11       3.6687     -0.00000
     12       4.6480     -0.00000

 k-point   192 :       0.3500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.8133      1.00000
      2      -3.6377      1.00000
      3      -3.3112      1.00000
      4      -2.2406      1.00000
      5      -1.3084      1.00000
      6      -0.4011      1.00000
      7       0.2860      1.00000
      8       0.6239      1.00278
      9       2.1535     -0.00000
     10       3.1423     -0.00000
     11       3.6687     -0.00000
     12       4.6480     -0.00000

 k-point   193 :      -0.2500    0.3500    0.0000
  band No.  band energies     occupation 
      1      -4.8133      1.00000
      2      -3.6377      1.00000
      3      -3.3112      1.00000
      4      -2.2406      1.00000
      5      -1.3084      1.00000
      6      -0.4011      1.00000
      7       0.2860      1.00000
      8       0.6239      1.00278
      9       2.1535     -0.00000
     10       3.1423     -0.00000
     11       3.6687     -0.00000
     12       4.6480     -0.00000

 k-point   194 :       0.3500   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8133      1.00000
      2      -3.6377      1.00000
      3      -3.3112      1.00000
      4      -2.2406      1.00000
      5      -1.3084      1.00000
      6      -0.4011      1.00000
      7       0.2860      1.00000
      8       0.6239      1.00278
      9       2.1535     -0.00000
     10       3.1423     -0.00000
     11       3.6687     -0.00000
     12       4.6480     -0.00000

 k-point   195 :      -0.2500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.8133      1.00000
      2      -3.6377      1.00000
      3      -3.3112      1.00000
      4      -2.2406      1.00000
      5      -1.3084      1.00000
      6      -0.4011      1.00000
      7       0.2860      1.00000
      8       0.6239      1.00278
      9       2.1535     -0.00000
     10       3.1423     -0.00000
     11       3.6687     -0.00000
     12       4.6480     -0.00000

 k-point   196 :       0.4000   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -4.8133      1.00000
      2      -3.6377      1.00000
      3      -3.3112      1.00000
      4      -2.2406      1.00000
      5      -1.3084      1.00000
      6      -0.4011      1.00000
      7       0.2860      1.00000
      8       0.6239      1.00278
      9       2.1535     -0.00000
     10       3.1423     -0.00000
     11       3.6687     -0.00000
     12       4.6480     -0.00000

 k-point   197 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -4.8873      1.00000
      2      -3.7080      1.00000
      3      -1.9882      1.00000
      4      -1.8507      1.00000
      5      -1.5755      1.00000
      6      -0.8962      1.00000
      7      -0.4724      1.00000
      8       1.0095      0.78498
      9       2.1809     -0.00000
     10       2.3764     -0.00000
     11       4.4681     -0.00000
     12       4.6023     -0.00000

 k-point   198 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.8873      1.00000
      2      -3.7080      1.00000
      3      -1.9882      1.00000
      4      -1.8507      1.00000
      5      -1.5755      1.00000
      6      -0.8962      1.00000
      7      -0.4724      1.00000
      8       1.0095      0.78498
      9       2.1809     -0.00000
     10       2.3764     -0.00000
     11       4.4680     -0.00000
     12       4.6031     -0.00000

 k-point   199 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -4.8873      1.00000
      2      -3.7080      1.00000
      3      -1.9882      1.00000
      4      -1.8507      1.00000
      5      -1.5755      1.00000
      6      -0.8962      1.00000
      7      -0.4724      1.00000
      8       1.0095      0.78498
      9       2.1809     -0.00000
     10       2.3764     -0.00000
     11       4.4680     -0.00000
     12       4.6027     -0.00000

 k-point   200 :      -0.3500    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.5288      1.00000
      2      -3.3946      1.00000
      3      -2.3659      1.00000
      4      -2.2921      1.00000
      5      -1.9723      1.00000
      6      -1.0300      1.00000
      7      -0.1158      1.00000
      8       0.3260      1.00000
      9       2.0154     -0.00000
     10       3.0897     -0.00000
     11       3.3739     -0.00000
     12       4.5469     -0.00000

 k-point   201 :       0.3500   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -3.5288      1.00000
      2      -3.3946      1.00000
      3      -2.3659      1.00000
      4      -2.2921      1.00000
      5      -1.9723      1.00000
      6      -1.0300      1.00000
      7      -0.1158      1.00000
      8       0.3260      1.00000
      9       2.0154     -0.00000
     10       3.0897     -0.00000
     11       3.3739     -0.00000
     12       4.5469     -0.00000

 k-point   202 :      -0.3000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -3.5288      1.00000
      2      -3.3946      1.00000
      3      -2.3659      1.00000
      4      -2.2921      1.00000
      5      -1.9723      1.00000
      6      -1.0300      1.00000
      7      -0.1158      1.00000
      8       0.3260      1.00000
      9       2.0154     -0.00000
     10       3.0897     -0.00000
     11       3.3739     -0.00000
     12       4.5469     -0.00000
 Fermi energy:         1.0804650488

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.0162      1.00000
      2     -11.8244      1.00000
      3      -9.4951      1.00000
      4      -6.7006      1.00000
      5      -3.4155      1.00000
      6       0.5922      1.00128
      7       3.2510     -0.00000
      8       4.3231     -0.00000
      9       5.0923     -0.00000
     10       6.7188      0.00000
     11       6.9445      0.00000
     12       9.8000      0.00000

 k-point     2 :       0.0500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.9413      1.00000
      2     -11.7493      1.00000
      3      -9.4194      1.00000
      4      -6.6234      1.00000
      5      -3.3397      1.00000
      6       0.6665      1.00561
      7       3.3152     -0.00000
      8       4.3855     -0.00000
      9       5.1534     -0.00000
     10       6.7780      0.00000
     11       7.0046      0.00000
     12       9.8608      0.00000

 k-point     3 :       0.0500    0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.9413      1.00000
      2     -11.7493      1.00000
      3      -9.4194      1.00000
      4      -6.6234      1.00000
      5      -3.3397      1.00000
      6       0.6665      1.00561
      7       3.3152     -0.00000
      8       4.3855     -0.00000
      9       5.1534     -0.00000
     10       6.7780      0.00000
     11       7.0046      0.00000
     12       9.8561      0.00000

 k-point     4 :       0.0000    0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.9413      1.00000
      2     -11.7493      1.00000
      3      -9.4194      1.00000
      4      -6.6234      1.00000
      5      -3.3397      1.00000
      6       0.6665      1.00561
      7       3.3152     -0.00000
      8       4.3855     -0.00000
      9       5.1534     -0.00000
     10       6.7780      0.00000
     11       7.0046      0.00000
     12       9.8593      0.00000

 k-point     5 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.7165      1.00000
      2     -11.5241      1.00000
      3      -9.1924      1.00000
      4      -6.3920      1.00000
      5      -3.1125      1.00000
      6       0.8861      1.02573
      7       3.5063     -0.00000
      8       4.5720     -0.00000
      9       5.3351     -0.00000
     10       6.9519      0.00000
     11       7.1818      0.00000
     12      10.0389      0.00000

 k-point     6 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.7165      1.00000
      2     -11.5241      1.00000
      3      -9.1924      1.00000
      4      -6.3920      1.00000
      5      -3.1125      1.00000
      6       0.8861      1.02573
      7       3.5063     -0.00000
      8       4.5720     -0.00000
      9       5.3351     -0.00000
     10       6.9519      0.00000
     11       7.1818      0.00000
     12      10.0389      0.00000

 k-point     7 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.7165      1.00000
      2     -11.5241      1.00000
      3      -9.1924      1.00000
      4      -6.3920      1.00000
      5      -3.1125      1.00000
      6       0.8861      1.02573
      7       3.5063     -0.00000
      8       4.5720     -0.00000
      9       5.3351     -0.00000
     10       6.9519      0.00000
     11       7.1818      0.00000
     12      10.0389      0.00000

 k-point     8 :       0.1500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.3419      1.00000
      2     -11.1488      1.00000
      3      -8.8138      1.00000
      4      -6.0071      1.00000
      5      -2.7351      1.00000
      6       1.2417      0.01669
      7       3.8172     -0.00000
      8       4.8791     -0.00000
      9       5.6284     -0.00000
     10       7.1881      0.00000
     11       7.4464      0.00000
     12       8.4690      0.00000

 k-point     9 :       0.1500    0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.3419      1.00000
      2     -11.1488      1.00000
      3      -8.8138      1.00000
      4      -6.0071      1.00000
      5      -2.7351      1.00000
      6       1.2417      0.01669
      7       3.8172     -0.00000
      8       4.8791     -0.00000
      9       5.6284     -0.00000
     10       7.1881      0.00000
     11       7.4464      0.00000
     12       8.4775      0.00000

 k-point    10 :       0.0000    0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.3419      1.00000
      2     -11.1488      1.00000
      3      -8.8138      1.00000
      4      -6.0071      1.00000
      5      -2.7351      1.00000
      6       1.2417      0.01669
      7       3.8172     -0.00000
      8       4.8791     -0.00000
      9       5.6284     -0.00000
     10       7.1881      0.00000
     11       7.4464      0.00000
     12       8.4756      0.00000

 k-point    11 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8172      1.00000
      2     -10.6230      1.00000
      3      -8.2838      1.00000
      4      -5.4696      1.00000
      5      -2.2100      1.00000
      6       1.7162     -0.00004
      7       4.2112     -0.00000
      8       5.2652     -0.00000
      9       5.7972     -0.00000
     10       6.3223     -0.00000
     11       6.9139      0.00000
     12       8.3005      0.00000

 k-point    12 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.8172      1.00000
      2     -10.6230      1.00000
      3      -8.2838      1.00000
      4      -5.4696      1.00000
      5      -2.2100      1.00000
      6       1.7162     -0.00004
      7       4.2112     -0.00000
      8       5.2652     -0.00000
      9       5.7972     -0.00000
     10       6.3223     -0.00000
     11       6.9139      0.00000
     12       8.3004      0.00000

 k-point    13 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.8172      1.00000
      2     -10.6230      1.00000
      3      -8.2838      1.00000
      4      -5.4696      1.00000
      5      -2.2100      1.00000
      6       1.7162     -0.00004
      7       4.2112     -0.00000
      8       5.2652     -0.00000
      9       5.7972     -0.00000
     10       6.3223     -0.00000
     11       6.9139      0.00000
     12       8.3005      0.00000

 k-point    14 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1423      1.00000
      2      -9.9465      1.00000
      3      -7.6020      1.00000
      4      -4.7814      1.00000
      5      -1.5437      1.00000
      6       2.2386     -0.00000
      7       3.7578     -0.00000
      8       4.9197     -0.00000
      9       4.9982     -0.00000
     10       5.9120     -0.00000
     11       6.6307      0.00000
     12       7.0442      0.00000

 k-point    15 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.1423      1.00000
      2      -9.9465      1.00000
      3      -7.6020      1.00000
      4      -4.7814      1.00000
      5      -1.5437      1.00000
      6       2.2386     -0.00000
      7       3.7578     -0.00000
      8       4.9197     -0.00000
      9       4.9982     -0.00000
     10       5.9120     -0.00000
     11       6.7100      0.00000
     12       7.0112      0.00000

 k-point    16 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.1423      1.00000
      2      -9.9465      1.00000
      3      -7.6020      1.00000
      4      -4.7814      1.00000
      5      -1.5437      1.00000
      6       2.2386     -0.00000
      7       3.7578     -0.00000
      8       4.9197     -0.00000
      9       4.9982     -0.00000
     10       5.9120     -0.00000
     11       6.6306      0.00000
     12       7.0444      0.00000

 k-point    17 :       0.3000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3164      1.00000
      2      -9.1187      1.00000
      3      -6.7687      1.00000
      4      -3.9481      1.00000
      5      -0.7656      1.00000
      6       1.6270     -0.00041
      7       2.7672     -0.00000
      8       3.4468     -0.00000
      9       5.0260     -0.00000
     10       5.6614     -0.00000
     11       6.8009      0.00000
     12       8.6428      0.00000

 k-point    18 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.3164      1.00000
      2      -9.1187      1.00000
      3      -6.7687      1.00000
      4      -3.9481      1.00000
      5      -0.7656      1.00000
      6       1.6270     -0.00041
      7       2.7672     -0.00000
      8       3.4468     -0.00000
      9       5.0260     -0.00000
     10       5.6614     -0.00000
     11       6.7539      0.00000
     12       8.2970      0.00000

 k-point    19 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.3164      1.00000
      2      -9.1187      1.00000
      3      -6.7687      1.00000
      4      -3.9481      1.00000
      5      -0.7656      1.00000
      6       1.6270     -0.00041
      7       2.7672     -0.00000
      8       3.4468     -0.00000
      9       5.0260     -0.00000
     10       5.6614     -0.00000
     11       6.8014      0.00000
     12       8.6640      0.00000

 k-point    20 :       0.3500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3389      1.00000
      2      -8.1391      1.00000
      3      -5.7856      1.00000
      4      -2.9936      1.00000
      5      -0.5110      1.00000
      6       0.4072      1.00001
      7       1.1090      0.39373
      8       3.2360     -0.00000
      9       4.0759     -0.00000
     10       5.7921     -0.00000
     11       6.4120     -0.00000
     12       8.6147      0.00000

 k-point    21 :       0.3500    0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.3389      1.00000
      2      -8.1391      1.00000
      3      -5.7856      1.00000
      4      -2.9936      1.00000
      5      -0.5110      1.00000
      6       0.4072      1.00001
      7       1.1090      0.39374
      8       3.2360     -0.00000
      9       4.0759     -0.00000
     10       5.7921     -0.00000
     11       6.4120     -0.00000
     12       8.6143      0.00000

 k-point    22 :       0.0000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.3389      1.00000
      2      -8.1391      1.00000
      3      -5.7856      1.00000
      4      -2.9936      1.00000
      5      -0.5110      1.00000
      6       0.4072      1.00001
      7       1.1090      0.39374
      8       3.2360     -0.00000
      9       4.0759     -0.00000
     10       5.7921     -0.00000
     11       6.4120     -0.00000
     12       8.6141      0.00000

 k-point    23 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.2089      1.00000
      2      -7.0080      1.00000
      3      -4.6618      1.00000
      4      -2.3748      1.00000
      5      -1.8210      1.00000
      6      -0.6813      1.00000
      7       1.3169     -0.03502
      8       1.6513     -0.00023
      9       4.0819     -0.00000
     10       5.0675     -0.00000
     11       6.8409      0.00000
     12       8.3154      0.00000

 k-point    24 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.2089      1.00000
      2      -7.0080      1.00000
      3      -4.6618      1.00000
      4      -2.3748      1.00000
      5      -1.8210      1.00000
      6      -0.6813      1.00000
      7       1.3169     -0.03502
      8       1.6513     -0.00023
      9       4.0819     -0.00000
     10       5.0675     -0.00000
     11       6.8409      0.00000
     12       8.3153      0.00000

 k-point    25 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.2089      1.00000
      2      -7.0080      1.00000
      3      -4.6618      1.00000
      4      -2.3748      1.00000
      5      -1.8210      1.00000
      6      -0.6813      1.00000
      7       1.3169     -0.03502
      8       1.6513     -0.00023
      9       4.0819     -0.00000
     10       5.0675     -0.00000
     11       6.8409      0.00000
     12       8.3153      0.00000

 k-point    26 :       0.4500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9265      1.00000
      2      -5.7292      1.00000
      3      -3.9256      1.00000
      4      -3.4805      1.00000
      5      -2.6473      1.00000
      6      -0.5528      1.00000
      7       0.0322      1.00000
      8       2.5244     -0.00000
      9       2.6726     -0.00000
     10       5.3703     -0.00000
     11       6.1167     -0.00000
     12       8.1355      0.00000

 k-point    27 :       0.4500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.9265      1.00000
      2      -5.7292      1.00000
      3      -3.9256      1.00000
      4      -3.4805      1.00000
      5      -2.6473      1.00000
      6      -0.5528      1.00000
      7       0.0322      1.00000
      8       2.5244     -0.00000
      9       2.6726     -0.00000
     10       5.3703     -0.00000
     11       6.1167     -0.00000
     12       8.1355      0.00000

 k-point    28 :       0.0000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.9265      1.00000
      2      -5.7292      1.00000
      3      -3.9256      1.00000
      4      -3.4805      1.00000
      5      -2.6473      1.00000
      6      -0.5528      1.00000
      7       0.0322      1.00000
      8       2.5244     -0.00000
      9       2.6726     -0.00000
     10       5.3703     -0.00000
     11       6.1167     -0.00000
     12       8.1355      0.00000

 k-point    29 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5501      1.00000
      2      -5.4361      1.00000
      3      -4.3721      1.00000
      4      -4.2663      1.00000
      5      -2.2882      1.00000
      6      -1.4047      1.00000
      7       0.8575      1.03337
      8       1.2571     -0.00551
      9       3.7357     -0.00000
     10       4.2123     -0.00000
     11       6.9997      0.00000
     12       8.0681      0.00000

 k-point    30 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5501      1.00000
      2      -5.4361      1.00000
      3      -4.3721      1.00000
      4      -4.2663      1.00000
      5      -2.2882      1.00000
      6      -1.4047      1.00000
      7       0.8575      1.03337
      8       1.2571     -0.00551
      9       3.7357     -0.00000
     10       4.2123     -0.00000
     11       6.9997      0.00000
     12       8.0747      0.00000

 k-point    31 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5501      1.00000
      2      -5.4361      1.00000
      3      -4.3721      1.00000
      4      -4.2663      1.00000
      5      -2.2882      1.00000
      6      -1.4047      1.00000
      7       0.8575      1.03337
      8       1.2571     -0.00551
      9       3.7357     -0.00000
     10       4.2123     -0.00000
     11       6.9997      0.00000
     12       7.9957      0.00000

 k-point    32 :       0.1000    0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.7915      1.00000
      2     -11.5992      1.00000
      3      -9.2681      1.00000
      4      -6.4691      1.00000
      5      -3.1881      1.00000
      6       0.8134      1.03282
      7       3.4429     -0.00000
      8       4.5100     -0.00000
      9       5.2749     -0.00000
     10       6.8950      0.00000
     11       7.1235      0.00000
     12      10.4110      0.00000

 k-point    33 :       0.0500    0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.7915      1.00000
      2     -11.5992      1.00000
      3      -9.2681      1.00000
      4      -6.4691      1.00000
      5      -3.1881      1.00000
      6       0.8134      1.03282
      7       3.4429     -0.00000
      8       4.5100     -0.00000
      9       5.2749     -0.00000
     10       6.8950      0.00000
     11       7.1235      0.00000
     12      10.3890      0.00000

 k-point    34 :      -0.0500    0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.7915      1.00000
      2     -11.5992      1.00000
      3      -9.2681      1.00000
      4      -6.4691      1.00000
      5      -3.1881      1.00000
      6       0.8134      1.03282
      7       3.4429     -0.00000
      8       4.5100     -0.00000
      9       5.2749     -0.00000
     10       6.8950      0.00000
     11       7.1235      0.00000
     12      10.5010      0.00000

 k-point    35 :       0.1500    0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.4918      1.00000
      2     -11.2989      1.00000
      3      -8.9653      1.00000
      4      -6.1609      1.00000
      5      -2.8859      1.00000
      6       1.1011      0.44033
      7       3.6945     -0.00000
      8       4.7572     -0.00000
      9       5.5139     -0.00000
     10       7.1168      0.00000
     11       7.3514      0.00000
     12       9.2116      0.00000

 k-point    36 :       0.1000    0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.4918      1.00000
      2     -11.2989      1.00000
      3      -8.9653      1.00000
      4      -6.1609      1.00000
      5      -2.8859      1.00000
      6       1.1011      0.44033
      7       3.6945     -0.00000
      8       4.7572     -0.00000
      9       5.5139     -0.00000
     10       7.1168      0.00000
     11       7.3514      0.00000
     12       9.2116      0.00000

 k-point    37 :      -0.0500    0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.4918      1.00000
      2     -11.2989      1.00000
      3      -8.9653      1.00000
      4      -6.1609      1.00000
      5      -2.8859      1.00000
      6       1.1011      0.44033
      7       3.6945     -0.00000
      8       4.7572     -0.00000
      9       5.5139     -0.00000
     10       7.1168      0.00000
     11       7.3514      0.00000
     12       9.2116      0.00000

 k-point    38 :       0.1000   -0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.4918      1.00000
      2     -11.2989      1.00000
      3      -8.9653      1.00000
      4      -6.1609      1.00000
      5      -2.8859      1.00000
      6       1.1011      0.44033
      7       3.6945     -0.00000
      8       4.7572     -0.00000
      9       5.5139     -0.00000
     10       7.1168      0.00000
     11       7.3514      0.00000
     12       9.2116      0.00000

 k-point    39 :      -0.0500   -0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.4918      1.00000
      2     -11.2989      1.00000
      3      -8.9653      1.00000
      4      -6.1609      1.00000
      5      -2.8859      1.00000
      6       1.1011      0.44033
      7       3.6945     -0.00000
      8       4.7572     -0.00000
      9       5.5139     -0.00000
     10       7.1168      0.00000
     11       7.3514      0.00000
     12       9.2116      0.00000

 k-point    40 :      -0.1500   -0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.4918      1.00000
      2     -11.2989      1.00000
      3      -8.9653      1.00000
      4      -6.1609      1.00000
      5      -2.8859      1.00000
      6       1.1011      0.44033
      7       3.6945     -0.00000
      8       4.7572     -0.00000
      9       5.5139     -0.00000
     10       7.1168      0.00000
     11       7.3514      0.00000
     12       9.2116      0.00000

 k-point    41 :       0.2000    0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.0421      1.00000
      2     -10.8484      1.00000
      3      -8.5110      1.00000
      4      -5.6997      1.00000
      5      -2.4345      1.00000
      6       1.5174     -0.00470
      7       4.0561     -0.00000
      8       5.1185     -0.00000
      9       5.8399     -0.00000
     10       6.9805      0.00000
     11       7.5815      0.00000
     12       7.7851      0.00000

 k-point    42 :       0.1500    0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.0421      1.00000
      2     -10.8484      1.00000
      3      -8.5110      1.00000
      4      -5.6997      1.00000
      5      -2.4345      1.00000
      6       1.5174     -0.00470
      7       4.0561     -0.00000
      8       5.1185     -0.00000
      9       5.8399     -0.00000
     10       6.9805      0.00000
     11       7.5815      0.00000
     12       7.7851      0.00000

 k-point    43 :      -0.0500    0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.0421      1.00000
      2     -10.8484      1.00000
      3      -8.5110      1.00000
      4      -5.6997      1.00000
      5      -2.4345      1.00000
      6       1.5174     -0.00470
      7       4.0561     -0.00000
      8       5.1185     -0.00000
      9       5.8399     -0.00000
     10       6.9805      0.00000
     11       7.5815      0.00000
     12       7.7851      0.00000

 k-point    44 :       0.1500   -0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.0421      1.00000
      2     -10.8484      1.00000
      3      -8.5110      1.00000
      4      -5.6997      1.00000
      5      -2.4345      1.00000
      6       1.5174     -0.00470
      7       4.0561     -0.00000
      8       5.1185     -0.00000
      9       5.8399     -0.00000
     10       6.9805      0.00000
     11       7.5815      0.00000
     12       7.7851      0.00000

 k-point    45 :      -0.0500   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.0421      1.00000
      2     -10.8484      1.00000
      3      -8.5110      1.00000
      4      -5.6997      1.00000
      5      -2.4345      1.00000
      6       1.5174     -0.00470
      7       4.0561     -0.00000
      8       5.1185     -0.00000
      9       5.8399     -0.00000
     10       6.9805      0.00000
     11       7.5815      0.00000
     12       7.7851      0.00000

 k-point    46 :      -0.2000   -0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.0421      1.00000
      2     -10.8484      1.00000
      3      -8.5110      1.00000
      4      -5.6997      1.00000
      5      -2.4345      1.00000
      6       1.5174     -0.00470
      7       4.0561     -0.00000
      8       5.1185     -0.00000
      9       5.8399     -0.00000
     10       6.9805      0.00000
     11       7.5815      0.00000
     12       7.7851      0.00000

 k-point    47 :       0.2500    0.0500    0.0000
  band No.  band energies     occupation 
      1     -11.4423      1.00000
      2     -10.2473      1.00000
      3      -7.9051      1.00000
      4      -5.0867      1.00000
      5      -1.8378      1.00000
      6       2.0337     -0.00000
      7       4.3426     -0.00000
      8       5.0903     -0.00000
      9       5.6863     -0.00000
     10       5.9737     -0.00000
     11       6.4459     -0.00000
     12       7.9904      0.00000

 k-point    48 :       0.2000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.4423      1.00000
      2     -10.2473      1.00000
      3      -7.9051      1.00000
      4      -5.0867      1.00000
      5      -1.8378      1.00000
      6       2.0337     -0.00000
      7       4.3426     -0.00000
      8       5.0903     -0.00000
      9       5.6863     -0.00000
     10       5.9737     -0.00000
     11       6.4459     -0.00000
     12       7.9904      0.00000

 k-point    49 :      -0.0500    0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.4423      1.00000
      2     -10.2473      1.00000
      3      -7.9051      1.00000
      4      -5.0867      1.00000
      5      -1.8378      1.00000
      6       2.0337     -0.00000
      7       4.3426     -0.00000
      8       5.0903     -0.00000
      9       5.6863     -0.00000
     10       5.9737     -0.00000
     11       6.4459     -0.00000
     12       7.9904      0.00000

 k-point    50 :       0.2000   -0.0500    0.0000
  band No.  band energies     occupation 
      1     -11.4423      1.00000
      2     -10.2473      1.00000
      3      -7.9051      1.00000
      4      -5.0867      1.00000
      5      -1.8378      1.00000
      6       2.0337     -0.00000
      7       4.3426     -0.00000
      8       5.0903     -0.00000
      9       5.6863     -0.00000
     10       5.9737     -0.00000
     11       6.4459     -0.00000
     12       7.9904      0.00000

 k-point    51 :      -0.0500   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.4423      1.00000
      2     -10.2473      1.00000
      3      -7.9051      1.00000
      4      -5.0867      1.00000
      5      -1.8378      1.00000
      6       2.0337     -0.00000
      7       4.3426     -0.00000
      8       5.0903     -0.00000
      9       5.6863     -0.00000
     10       5.9737     -0.00000
     11       6.4459     -0.00000
     12       7.9905      0.00000

 k-point    52 :      -0.2500   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.4423      1.00000
      2     -10.2473      1.00000
      3      -7.9051      1.00000
      4      -5.0867      1.00000
      5      -1.8378      1.00000
      6       2.0337     -0.00000
      7       4.3426     -0.00000
      8       5.0903     -0.00000
      9       5.6863     -0.00000
     10       5.9737     -0.00000
     11       6.4459     -0.00000
     12       7.9904      0.00000

 k-point    53 :       0.3000    0.0500    0.0000
  band No.  band energies     occupation 
      1     -10.6919      1.00000
      2      -9.4951      1.00000
      3      -7.1474      1.00000
      4      -4.3251      1.00000
      5      -1.1086      1.00000
      6       2.3220     -0.00000
      7       3.1550     -0.00000
      8       4.0440     -0.00000
      9       5.2658     -0.00000
     10       6.0874     -0.00000
     11       6.2672     -0.00000
     12       7.7223      0.00000

 k-point    54 :       0.2500    0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.6919      1.00000
      2      -9.4951      1.00000
      3      -7.1474      1.00000
      4      -4.3251      1.00000
      5      -1.1086      1.00000
      6       2.3220     -0.00000
      7       3.1550     -0.00000
      8       4.0440     -0.00000
      9       5.2658     -0.00000
     10       6.0874     -0.00000
     11       6.2672     -0.00000
     12       7.7162      0.00000

 k-point    55 :      -0.0500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.6919      1.00000
      2      -9.4951      1.00000
      3      -7.1474      1.00000
      4      -4.3251      1.00000
      5      -1.1086      1.00000
      6       2.3220     -0.00000
      7       3.1550     -0.00000
      8       4.0440     -0.00000
      9       5.2658     -0.00000
     10       6.0874     -0.00000
     11       6.2672     -0.00000
     12       7.7248      0.00000

 k-point    56 :       0.2500   -0.0500    0.0000
  band No.  band energies     occupation 
      1     -10.6919      1.00000
      2      -9.4951      1.00000
      3      -7.1474      1.00000
      4      -4.3251      1.00000
      5      -1.1086      1.00000
      6       2.3220     -0.00000
      7       3.1550     -0.00000
      8       4.0440     -0.00000
      9       5.2658     -0.00000
     10       6.0874     -0.00000
     11       6.2672     -0.00000
     12       7.7250      0.00000

 k-point    57 :      -0.0500   -0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.6919      1.00000
      2      -9.4951      1.00000
      3      -7.1474      1.00000
      4      -4.3251      1.00000
      5      -1.1086      1.00000
      6       2.3220     -0.00000
      7       3.1550     -0.00000
      8       4.0440     -0.00000
      9       5.2658     -0.00000
     10       6.0874     -0.00000
     11       6.2672     -0.00000
     12       7.7129      0.00000

 k-point    58 :      -0.3000   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.6919      1.00000
      2      -9.4951      1.00000
      3      -7.1474      1.00000
      4      -4.3251      1.00000
      5      -1.1086      1.00000
      6       2.3220     -0.00000
      7       3.1550     -0.00000
      8       4.0440     -0.00000
      9       5.2658     -0.00000
     10       6.0874     -0.00000
     11       6.2672     -0.00000
     12       7.7110      0.00000

 k-point    59 :       0.3500    0.0500    0.0000
  band No.  band energies     occupation 
      1      -9.7903      1.00000
      2      -8.5914      1.00000
      3      -6.2388      1.00000
      4      -3.4261      1.00000
      5      -0.3498      1.00000
      6       0.8604      1.03322
      7       1.9936     -0.00000
      8       3.7117     -0.00000
      9       4.1948     -0.00000
     10       6.0152     -0.00000
     11       6.6271      0.00000
     12       7.1110      0.00000

 k-point    60 :       0.3000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.7903      1.00000
      2      -8.5914      1.00000
      3      -6.2388      1.00000
      4      -3.4261      1.00000
      5      -0.3498      1.00000
      6       0.8604      1.03322
      7       1.9936     -0.00000
      8       3.7117     -0.00000
      9       4.1948     -0.00000
     10       6.0152     -0.00000
     11       6.6271      0.00000
     12       7.1110      0.00000

 k-point    61 :      -0.0500    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.7903      1.00000
      2      -8.5914      1.00000
      3      -6.2388      1.00000
      4      -3.4261      1.00000
      5      -0.3498      1.00000
      6       0.8604      1.03322
      7       1.9936     -0.00000
      8       3.7117     -0.00000
      9       4.1948     -0.00000
     10       6.0152     -0.00000
     11       6.6271      0.00000
     12       7.1110      0.00000

 k-point    62 :       0.3000   -0.0500    0.0000
  band No.  band energies     occupation 
      1      -9.7903      1.00000
      2      -8.5914      1.00000
      3      -6.2388      1.00000
      4      -3.4261      1.00000
      5      -0.3498      1.00000
      6       0.8604      1.03322
      7       1.9936     -0.00000
      8       3.7117     -0.00000
      9       4.1948     -0.00000
     10       6.0152     -0.00000
     11       6.6271      0.00000
     12       7.1110      0.00000

 k-point    63 :      -0.0500   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.7903      1.00000
      2      -8.5914      1.00000
      3      -6.2388      1.00000
      4      -3.4261      1.00000
      5      -0.3498      1.00000
      6       0.8604      1.03322
      7       1.9936     -0.00000
      8       3.7117     -0.00000
      9       4.1948     -0.00000
     10       6.0152     -0.00000
     11       6.6271      0.00000
     12       7.1110      0.00000

 k-point    64 :      -0.3500   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.7903      1.00000
      2      -8.5914      1.00000
      3      -6.2388      1.00000
      4      -3.4261      1.00000
      5      -0.3498      1.00000
      6       0.8604      1.03322
      7       1.9936     -0.00000
      8       3.7117     -0.00000
      9       4.1948     -0.00000
     10       6.0152     -0.00000
     11       6.6271      0.00000
     12       7.1110      0.00000

 k-point    65 :       0.4000    0.0500    0.0000
  band No.  band energies     occupation 
      1      -8.7365      1.00000
      2      -7.5358      1.00000
      3      -5.1834      1.00000
      4      -2.4588      1.00000
      5      -1.2037      1.00000
      6       0.0829      1.00000
      7       1.0375      0.68984
      8       2.4140     -0.00000
      9       4.4825     -0.00000
     10       5.0591     -0.00000
     11       6.7366      0.00000
     12       7.2189      0.00000

 k-point    66 :       0.3500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.7365      1.00000
      2      -7.5358      1.00000
      3      -5.1834      1.00000
      4      -2.4588      1.00000
      5      -1.2037      1.00000
      6       0.0829      1.00000
      7       1.0375      0.68985
      8       2.4140     -0.00000
      9       4.4825     -0.00000
     10       5.0591     -0.00000
     11       6.7366      0.00000
     12       7.2189      0.00000

 k-point    67 :      -0.0500    0.3500    0.0000
  band No.  band energies     occupation 
      1      -8.7365      1.00000
      2      -7.5358      1.00000
      3      -5.1834      1.00000
      4      -2.4588      1.00000
      5      -1.2037      1.00000
      6       0.0829      1.00000
      7       1.0375      0.68985
      8       2.4140     -0.00000
      9       4.4825     -0.00000
     10       5.0591     -0.00000
     11       6.7366      0.00000
     12       7.2188      0.00000

 k-point    68 :       0.3500   -0.0500    0.0000
  band No.  band energies     occupation 
      1      -8.7365      1.00000
      2      -7.5358      1.00000
      3      -5.1834      1.00000
      4      -2.4588      1.00000
      5      -1.2037      1.00000
      6       0.0829      1.00000
      7       1.0375      0.68984
      8       2.4140     -0.00000
      9       4.4825     -0.00000
     10       5.0591     -0.00000
     11       6.7366      0.00000
     12       7.2189      0.00000

 k-point    69 :      -0.0500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.7365      1.00000
      2      -7.5358      1.00000
      3      -5.1834      1.00000
      4      -2.4588      1.00000
      5      -1.2037      1.00000
      6       0.0829      1.00000
      7       1.0375      0.68985
      8       2.4140     -0.00000
      9       4.4825     -0.00000
     10       5.0591     -0.00000
     11       6.7366      0.00000
     12       7.2188      0.00000

 k-point    70 :      -0.4000   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -8.7365      1.00000
      2      -7.5358      1.00000
      3      -5.1834      1.00000
      4      -2.4588      1.00000
      5      -1.2037      1.00000
      6       0.0829      1.00000
      7       1.0375      0.68985
      8       2.4140     -0.00000
      9       4.4825     -0.00000
     10       5.0591     -0.00000
     11       6.7366      0.00000
     12       7.2188      0.00000

 k-point    71 :       0.4500    0.0500    0.0000
  band No.  band energies     occupation 
      1      -7.5300      1.00000
      2      -6.3299      1.00000
      3      -4.0050      1.00000
      4      -3.0435      1.00000
      5      -1.9736      1.00000
      6      -0.8032      1.00000
      7       0.7005      1.01057
      8       2.1129     -0.00000
      9       3.3493     -0.00000
     10       5.5356     -0.00000
     11       6.1347     -0.00000
     12       6.9340      0.00000

 k-point    72 :       0.4000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -7.5300      1.00000
      2      -6.3299      1.00000
      3      -4.0050      1.00000
      4      -3.0435      1.00000
      5      -1.9736      1.00000
      6      -0.8032      1.00000
      7       0.7005      1.01057
      8       2.1129     -0.00000
      9       3.3493     -0.00000
     10       5.5356     -0.00000
     11       6.1347     -0.00000
     12       6.9340      0.00000

 k-point    73 :      -0.0500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.5300      1.00000
      2      -6.3299      1.00000
      3      -4.0050      1.00000
      4      -3.0435      1.00000
      5      -1.9736      1.00000
      6      -0.8032      1.00000
      7       0.7005      1.01057
      8       2.1129     -0.00000
      9       3.3493     -0.00000
     10       5.5356     -0.00000
     11       6.1347     -0.00000
     12       6.9340      0.00000

 k-point    74 :       0.4000   -0.0500    0.0000
  band No.  band energies     occupation 
      1      -7.5300      1.00000
      2      -6.3299      1.00000
      3      -4.0050      1.00000
      4      -3.0435      1.00000
      5      -1.9736      1.00000
      6      -0.8032      1.00000
      7       0.7005      1.01057
      8       2.1129     -0.00000
      9       3.3493     -0.00000
     10       5.5356     -0.00000
     11       6.1347     -0.00000
     12       6.9340      0.00000

 k-point    75 :      -0.0500   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -7.5300      1.00000
      2      -6.3299      1.00000
      3      -4.0050      1.00000
      4      -3.0435      1.00000
      5      -1.9736      1.00000
      6      -0.8032      1.00000
      7       0.7005      1.01057
      8       2.1129     -0.00000
      9       3.3493     -0.00000
     10       5.5356     -0.00000
     11       6.1347     -0.00000
     12       6.9340      0.00000

 k-point    76 :      -0.4500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.5300      1.00000
      2      -6.3299      1.00000
      3      -4.0050      1.00000
      4      -3.0435      1.00000
      5      -1.9736      1.00000
      6      -0.8032      1.00000
      7       0.7005      1.01057
      8       2.1129     -0.00000
      9       3.3493     -0.00000
     10       5.5356     -0.00000
     11       6.1347     -0.00000
     12       6.9340      0.00000

 k-point    77 :       0.5000    0.0500    0.0000
  band No.  band energies     occupation 
      1      -6.1728      1.00000
      2      -4.9846      1.00000
      3      -4.6622      1.00000
      4      -3.5587      1.00000
      5      -2.5891      1.00000
      6      -0.9413      1.00000
      7       0.4176      1.00001
      8       1.8491     -0.00000
      9       3.3152     -0.00000
     10       4.7383     -0.00000
     11       6.4270     -0.00000
     12       6.9124      0.00000

 k-point    78 :       0.4500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1728      1.00000
      2      -4.9846      1.00000
      3      -4.6622      1.00000
      4      -3.5587      1.00000
      5      -2.5891      1.00000
      6      -0.9413      1.00000
      7       0.4176      1.00001
      8       1.8491     -0.00000
      9       3.3152     -0.00000
     10       4.7383     -0.00000
     11       6.4270     -0.00000
     12       6.9124      0.00000

 k-point    79 :      -0.0500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.1728      1.00000
      2      -4.9846      1.00000
      3      -4.6622      1.00000
      4      -3.5587      1.00000
      5      -2.5891      1.00000
      6      -0.9413      1.00000
      7       0.4176      1.00001
      8       1.8491     -0.00000
      9       3.3152     -0.00000
     10       4.7383     -0.00000
     11       6.4270     -0.00000
     12       6.9124      0.00000

 k-point    80 :       0.4500   -0.0500    0.0000
  band No.  band energies     occupation 
      1      -6.1728      1.00000
      2      -4.9846      1.00000
      3      -4.6622      1.00000
      4      -3.5587      1.00000
      5      -2.5891      1.00000
      6      -0.9413      1.00000
      7       0.4176      1.00001
      8       1.8491     -0.00000
      9       3.3152     -0.00000
     10       4.7383     -0.00000
     11       6.4270     -0.00000
     12       6.9124      0.00000

 k-point    81 :      -0.0500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1728      1.00000
      2      -4.9846      1.00000
      3      -4.6622      1.00000
      4      -3.5587      1.00000
      5      -2.5891      1.00000
      6      -0.9413      1.00000
      7       0.4176      1.00001
      8       1.8491     -0.00000
      9       3.3152     -0.00000
     10       4.7383     -0.00000
     11       6.4270     -0.00000
     12       6.9124      0.00000

 k-point    82 :       0.5000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.1728      1.00000
      2      -4.9846      1.00000
      3      -4.6622      1.00000
      4      -3.5587      1.00000
      5      -2.5891      1.00000
      6      -0.9413      1.00000
      7       0.4176      1.00001
      8       1.8491     -0.00000
      9       3.3152     -0.00000
     10       4.7383     -0.00000
     11       6.4270     -0.00000
     12       6.9124      0.00000

 k-point    83 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.1171      1.00000
      2     -10.9235      1.00000
      3      -8.5867      1.00000
      4      -5.7765      1.00000
      5      -2.5094      1.00000
      6       1.4499     -0.01378
      7       4.0000     -0.00000
      8       5.0617     -0.00000
      9       5.8000     -0.00000
     10       7.3324      0.00000
     11       7.5685      0.00000
     12       8.3779      0.00000

 k-point    84 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.1171      1.00000
      2     -10.9235      1.00000
      3      -8.5867      1.00000
      4      -5.7765      1.00000
      5      -2.5094      1.00000
      6       1.4499     -0.01378
      7       4.0000     -0.00000
      8       5.0617     -0.00000
      9       5.8000     -0.00000
     10       7.3324      0.00000
     11       7.5685      0.00000
     12       8.3774      0.00000

 k-point    85 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.1171      1.00000
      2     -10.9235      1.00000
      3      -8.5867      1.00000
      4      -5.7765      1.00000
      5      -2.5094      1.00000
      6       1.4499     -0.01378
      7       4.0000     -0.00000
      8       5.0617     -0.00000
      9       5.8000     -0.00000
     10       7.3324      0.00000
     11       7.5685      0.00000
     12       8.3751      0.00000

 k-point    86 :       0.2500    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.5923      1.00000
      2     -10.3976      1.00000
      3      -8.0566      1.00000
      4      -5.2396      1.00000
      5      -1.9857      1.00000
      6       1.9159     -0.00000
      7       4.3845     -0.00000
      8       5.4444     -0.00000
      9       5.9632     -0.00000
     10       6.4838     -0.00000
     11       7.0771      0.00000
     12       7.8156      0.00000

 k-point    87 :       0.1500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.5923      1.00000
      2     -10.3976      1.00000
      3      -8.0566      1.00000
      4      -5.2396      1.00000
      5      -1.9857      1.00000
      6       1.9159     -0.00000
      7       4.3845     -0.00000
      8       5.4444     -0.00000
      9       5.9632     -0.00000
     10       6.4838     -0.00000
     11       7.0771      0.00000
     12       7.8157      0.00000

 k-point    88 :      -0.1000    0.1500    0.0000
  band No.  band energies     occupation 
      1     -11.5923      1.00000
      2     -10.3976      1.00000
      3      -8.0566      1.00000
      4      -5.2396      1.00000
      5      -1.9857      1.00000
      6       1.9159     -0.00000
      7       4.3845     -0.00000
      8       5.4444     -0.00000
      9       5.9632     -0.00000
     10       6.4838     -0.00000
     11       7.0771      0.00000
     12       7.8157      0.00000

 k-point    89 :       0.1500   -0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.5923      1.00000
      2     -10.3976      1.00000
      3      -8.0566      1.00000
      4      -5.2396      1.00000
      5      -1.9857      1.00000
      6       1.9159     -0.00000
      7       4.3845     -0.00000
      8       5.4444     -0.00000
      9       5.9632     -0.00000
     10       6.4838     -0.00000
     11       7.0771      0.00000
     12       7.8157      0.00000

 k-point    90 :      -0.1000   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.5923      1.00000
      2     -10.3976      1.00000
      3      -8.0566      1.00000
      4      -5.2396      1.00000
      5      -1.9857      1.00000
      6       1.9159     -0.00000
      7       4.3845     -0.00000
      8       5.4444     -0.00000
      9       5.9632     -0.00000
     10       6.4838     -0.00000
     11       7.0771      0.00000
     12       7.8157      0.00000

 k-point    91 :      -0.2500   -0.1500    0.0000
  band No.  band energies     occupation 
      1     -11.5923      1.00000
      2     -10.3976      1.00000
      3      -8.0566      1.00000
      4      -5.2396      1.00000
      5      -1.9857      1.00000
      6       1.9159     -0.00000
      7       4.3845     -0.00000
      8       5.4444     -0.00000
      9       5.9632     -0.00000
     10       6.4838     -0.00000
     11       7.0771      0.00000
     12       7.8156      0.00000

 k-point    92 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9171      1.00000
      2      -9.7209      1.00000
      3      -7.3747      1.00000
      4      -4.5526      1.00000
      5      -1.3217      1.00000
      6       2.4309     -0.00000
      7       3.9467     -0.00000
      8       5.0866     -0.00000
      9       5.1663     -0.00000
     10       6.0500     -0.00000
     11       6.8328      0.00000
     12       7.1051      0.00000

 k-point    93 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.9171      1.00000
      2      -9.7209      1.00000
      3      -7.3747      1.00000
      4      -4.5526      1.00000
      5      -1.3217      1.00000
      6       2.4309     -0.00000
      7       3.9467     -0.00000
      8       5.0866     -0.00000
      9       5.1663     -0.00000
     10       6.0500     -0.00000
     11       6.8328      0.00000
     12       7.1051      0.00000

 k-point    94 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.9171      1.00000
      2      -9.7209      1.00000
      3      -7.3747      1.00000
      4      -4.5526      1.00000
      5      -1.3217      1.00000
      6       2.4309     -0.00000
      7       3.9467     -0.00000
      8       5.0866     -0.00000
      9       5.1663     -0.00000
     10       6.0500     -0.00000
     11       6.8328      0.00000
     12       7.1051      0.00000

 k-point    95 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.9171      1.00000
      2      -9.7209      1.00000
      3      -7.3747      1.00000
      4      -4.5526      1.00000
      5      -1.3217      1.00000
      6       2.4309     -0.00000
      7       3.9467     -0.00000
      8       5.0866     -0.00000
      9       5.1663     -0.00000
     10       6.0500     -0.00000
     11       6.8328      0.00000
     12       7.1051      0.00000

 k-point    96 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.9171      1.00000
      2      -9.7209      1.00000
      3      -7.3747      1.00000
      4      -4.5526      1.00000
      5      -1.3217      1.00000
      6       2.4309     -0.00000
      7       3.9467     -0.00000
      8       5.0866     -0.00000
      9       5.1663     -0.00000
     10       6.0500     -0.00000
     11       6.8328      0.00000
     12       7.1051      0.00000

 k-point    97 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.9171      1.00000
      2      -9.7209      1.00000
      3      -7.3747      1.00000
      4      -4.5526      1.00000
      5      -1.3217      1.00000
      6       2.4309     -0.00000
      7       3.9467     -0.00000
      8       5.0866     -0.00000
      9       5.1663     -0.00000
     10       6.0500     -0.00000
     11       6.8328      0.00000
     12       7.1051      0.00000

 k-point    98 :       0.3500    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0909      1.00000
      2      -8.8928      1.00000
      3      -6.5415      1.00000
      4      -3.7215      1.00000
      5      -0.5477      1.00000
      6       1.8393     -0.00000
      7       2.9646     -0.00000
      8       3.6042     -0.00000
      9       5.1849     -0.00000
     10       5.6263     -0.00000
     11       6.2149     -0.00000
     12       7.0382      0.00000

 k-point    99 :       0.2500    0.3500    0.0000
  band No.  band energies     occupation 
      1     -10.0909      1.00000
      2      -8.8928      1.00000
      3      -6.5415      1.00000
      4      -3.7215      1.00000
      5      -0.5477      1.00000
      6       1.8393     -0.00000
      7       2.9646     -0.00000
      8       3.6042     -0.00000
      9       5.1849     -0.00000
     10       5.6263     -0.00000
     11       6.2149     -0.00000
     12       7.0382      0.00000

 k-point   100 :      -0.1000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0909      1.00000
      2      -8.8928      1.00000
      3      -6.5415      1.00000
      4      -3.7215      1.00000
      5      -0.5477      1.00000
      6       1.8393     -0.00000
      7       2.9646     -0.00000
      8       3.6042     -0.00000
      9       5.1849     -0.00000
     10       5.6263     -0.00000
     11       6.2149     -0.00000
     12       7.0382      0.00000

 k-point   101 :       0.2500   -0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0909      1.00000
      2      -8.8928      1.00000
      3      -6.5415      1.00000
      4      -3.7215      1.00000
      5      -0.5477      1.00000
      6       1.8393     -0.00000
      7       2.9646     -0.00000
      8       3.6042     -0.00000
      9       5.1849     -0.00000
     10       5.6263     -0.00000
     11       6.2149     -0.00000
     12       7.0382      0.00000

 k-point   102 :      -0.1000   -0.3500    0.0000
  band No.  band energies     occupation 
      1     -10.0909      1.00000
      2      -8.8928      1.00000
      3      -6.5415      1.00000
      4      -3.7215      1.00000
      5      -0.5477      1.00000
      6       1.8393     -0.00000
      7       2.9646     -0.00000
      8       3.6042     -0.00000
      9       5.1849     -0.00000
     10       5.6263     -0.00000
     11       6.2149     -0.00000
     12       7.0382      0.00000

 k-point   103 :      -0.3500   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0909      1.00000
      2      -8.8928      1.00000
      3      -6.5415      1.00000
      4      -3.7215      1.00000
      5      -0.5477      1.00000
      6       1.8393     -0.00000
      7       2.9646     -0.00000
      8       3.6042     -0.00000
      9       5.1849     -0.00000
     10       5.6263     -0.00000
     11       6.2149     -0.00000
     12       7.0382      0.00000

 k-point   104 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.1130      1.00000
      2      -7.9130      1.00000
      3      -5.5590      1.00000
      4      -2.7711      1.00000
      5      -0.2932      1.00000
      6       0.6208      1.00261
      7       1.3192     -0.03509
      8       3.4221     -0.00000
      9       4.1620     -0.00000
     10       5.4621     -0.00000
     11       5.9446     -0.00000
     12       6.8766      0.00000

 k-point   105 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.1130      1.00000
      2      -7.9130      1.00000
      3      -5.5590      1.00000
      4      -2.7711      1.00000
      5      -0.2932      1.00000
      6       0.6208      1.00261
      7       1.3192     -0.03509
      8       3.4221     -0.00000
      9       4.1620     -0.00000
     10       5.4621     -0.00000
     11       5.9446     -0.00000
     12       6.8766      0.00000

 k-point   106 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1130      1.00000
      2      -7.9130      1.00000
      3      -5.5590      1.00000
      4      -2.7711      1.00000
      5      -0.2932      1.00000
      6       0.6208      1.00261
      7       1.3192     -0.03509
      8       3.4221     -0.00000
      9       4.1620     -0.00000
     10       5.4621     -0.00000
     11       5.9446     -0.00000
     12       6.8766      0.00000

 k-point   107 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.1130      1.00000
      2      -7.9130      1.00000
      3      -5.5590      1.00000
      4      -2.7711      1.00000
      5      -0.2932      1.00000
      6       0.6208      1.00261
      7       1.3192     -0.03509
      8       3.4221     -0.00000
      9       4.1620     -0.00000
     10       5.4621     -0.00000
     11       5.9446     -0.00000
     12       6.8766      0.00000

 k-point   108 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.1130      1.00000
      2      -7.9130      1.00000
      3      -5.5590      1.00000
      4      -2.7711      1.00000
      5      -0.2932      1.00000
      6       0.6208      1.00261
      7       1.3192     -0.03509
      8       3.4221     -0.00000
      9       4.1620     -0.00000
     10       5.4621     -0.00000
     11       5.9446     -0.00000
     12       6.8766      0.00000

 k-point   109 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.1130      1.00000
      2      -7.9130      1.00000
      3      -5.5590      1.00000
      4      -2.7711      1.00000
      5      -0.2932      1.00000
      6       0.6208      1.00261
      7       1.3192     -0.03509
      8       3.4221     -0.00000
      9       4.1620     -0.00000
     10       5.4621     -0.00000
     11       5.9446     -0.00000
     12       6.8766      0.00000

 k-point   110 :       0.4500    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.9825      1.00000
      2      -6.7817      1.00000
      3      -4.4369      1.00000
      4      -2.1560      1.00000
      5      -1.6002      1.00000
      6      -0.4612      1.00000
      7       1.5123     -0.00478
      8       1.8551     -0.00000
      9       4.1396     -0.00000
     10       4.9599     -0.00000
     11       5.5474     -0.00000
     12       6.5676      0.00000

 k-point   111 :       0.3500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -7.9825      1.00000
      2      -6.7817      1.00000
      3      -4.4369      1.00000
      4      -2.1560      1.00000
      5      -1.6002      1.00000
      6      -0.4612      1.00000
      7       1.5123     -0.00478
      8       1.8551     -0.00000
      9       4.1396     -0.00000
     10       4.9599     -0.00000
     11       5.5474     -0.00000
     12       6.5676      0.00000

 k-point   112 :      -0.1000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -7.9825      1.00000
      2      -6.7817      1.00000
      3      -4.4369      1.00000
      4      -2.1560      1.00000
      5      -1.6002      1.00000
      6      -0.4612      1.00000
      7       1.5123     -0.00478
      8       1.8551     -0.00000
      9       4.1396     -0.00000
     10       4.9599     -0.00000
     11       5.5474     -0.00000
     12       6.5676      0.00000

 k-point   113 :       0.3500   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.9825      1.00000
      2      -6.7817      1.00000
      3      -4.4369      1.00000
      4      -2.1560      1.00000
      5      -1.6002      1.00000
      6      -0.4612      1.00000
      7       1.5123     -0.00478
      8       1.8551     -0.00000
      9       4.1396     -0.00000
     10       4.9599     -0.00000
     11       5.5474     -0.00000
     12       6.5676      0.00000

 k-point   114 :      -0.1000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -7.9825      1.00000
      2      -6.7817      1.00000
      3      -4.4369      1.00000
      4      -2.1560      1.00000
      5      -1.6002      1.00000
      6      -0.4612      1.00000
      7       1.5123     -0.00478
      8       1.8551     -0.00000
      9       4.1396     -0.00000
     10       4.9599     -0.00000
     11       5.5474     -0.00000
     12       6.5676      0.00000

 k-point   115 :      -0.4500   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -7.9825      1.00000
      2      -6.7817      1.00000
      3      -4.4369      1.00000
      4      -2.1560      1.00000
      5      -1.6002      1.00000
      6      -0.4612      1.00000
      7       1.5123     -0.00478
      8       1.8551     -0.00000
      9       4.1396     -0.00000
     10       4.9599     -0.00000
     11       5.5474     -0.00000
     12       6.5676      0.00000

 k-point   116 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.6996      1.00000
      2      -5.5033      1.00000
      3      -3.7007      1.00000
      4      -3.2592      1.00000
      5      -2.4246      1.00000
      6      -0.3367      1.00000
      7       0.2369      1.00000
      8       2.6710     -0.00000
      9       2.8575     -0.00000
     10       4.9361     -0.00000
     11       5.5361     -0.00000
     12       6.1618     -0.00000

 k-point   117 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.6996      1.00000
      2      -5.5033      1.00000
      3      -3.7007      1.00000
      4      -3.2592      1.00000
      5      -2.4246      1.00000
      6      -0.3367      1.00000
      7       0.2369      1.00000
      8       2.6710     -0.00000
      9       2.8575     -0.00000
     10       4.9361     -0.00000
     11       5.5361     -0.00000
     12       6.1618     -0.00000

 k-point   118 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.6996      1.00000
      2      -5.5033      1.00000
      3      -3.7007      1.00000
      4      -3.2592      1.00000
      5      -2.4246      1.00000
      6      -0.3367      1.00000
      7       0.2369      1.00000
      8       2.6710     -0.00000
      9       2.8575     -0.00000
     10       4.9361     -0.00000
     11       5.5361     -0.00000
     12       6.1618     -0.00000

 k-point   119 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.6996      1.00000
      2      -5.5033      1.00000
      3      -3.7007      1.00000
      4      -3.2592      1.00000
      5      -2.4246      1.00000
      6      -0.3367      1.00000
      7       0.2369      1.00000
      8       2.6710     -0.00000
      9       2.8575     -0.00000
     10       4.9361     -0.00000
     11       5.5361     -0.00000
     12       6.1618     -0.00000

 k-point   120 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.6996      1.00000
      2      -5.5033      1.00000
      3      -3.7007      1.00000
      4      -3.2592      1.00000
      5      -2.4246      1.00000
      6      -0.3367      1.00000
      7       0.2369      1.00000
      8       2.6710     -0.00000
      9       2.8575     -0.00000
     10       4.9361     -0.00000
     11       5.5361     -0.00000
     12       6.1618     -0.00000

 k-point   121 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.6996      1.00000
      2      -5.5033      1.00000
      3      -3.7007      1.00000
      4      -3.2592      1.00000
      5      -2.4246      1.00000
      6      -0.3367      1.00000
      7       0.2369      1.00000
      8       2.6710     -0.00000
      9       2.8575     -0.00000
     10       4.9361     -0.00000
     11       5.5361     -0.00000
     12       6.1618     -0.00000

 k-point   122 :      -0.4500    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.3240      1.00000
      2      -5.2081      1.00000
      3      -4.1461      1.00000
      4      -4.0448      1.00000
      5      -2.0720      1.00000
      6      -1.1804      1.00000
      7       1.0483      0.63586
      8       1.4415     -0.01482
      9       3.8246     -0.00000
     10       4.3922     -0.00000
     11       5.0602     -0.00000
     12       6.1170     -0.00000

 k-point   123 :       0.4500   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.3240      1.00000
      2      -5.2081      1.00000
      3      -4.1461      1.00000
      4      -4.0448      1.00000
      5      -2.0720      1.00000
      6      -1.1804      1.00000
      7       1.0483      0.63587
      8       1.4415     -0.01482
      9       3.8246     -0.00000
     10       4.3922     -0.00000
     11       5.0602     -0.00000
     12       6.1170     -0.00000

 k-point   124 :      -0.1000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.3240      1.00000
      2      -5.2081      1.00000
      3      -4.1461      1.00000
      4      -4.0448      1.00000
      5      -2.0720      1.00000
      6      -1.1804      1.00000
      7       1.0483      0.63587
      8       1.4415     -0.01482
      9       3.8246     -0.00000
     10       4.3922     -0.00000
     11       5.0602     -0.00000
     12       6.1170     -0.00000

 k-point   125 :       0.3000    0.1500    0.0000
  band No.  band energies     occupation 
      1     -10.9922      1.00000
      2      -9.7961      1.00000
      3      -7.4505      1.00000
      4      -4.6285      1.00000
      5      -1.3935      1.00000
      6       2.4071     -0.00000
      7       4.5768     -0.00000
      8       5.3044     -0.00000
      9       5.5651     -0.00000
     10       6.1166     -0.00000
     11       6.2720     -0.00000
     12       6.3921     -0.00000

 k-point   126 :       0.1500    0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.9922      1.00000
      2      -9.7961      1.00000
      3      -7.4505      1.00000
      4      -4.6285      1.00000
      5      -1.3935      1.00000
      6       2.4071     -0.00000
      7       4.5768     -0.00000
      8       5.3044     -0.00000
      9       5.5651     -0.00000
     10       6.1166     -0.00000
     11       6.2720     -0.00000
     12       6.3921     -0.00000

 k-point   127 :      -0.1500    0.1500    0.0000
  band No.  band energies     occupation 
      1     -10.9922      1.00000
      2      -9.7961      1.00000
      3      -7.4505      1.00000
      4      -4.6285      1.00000
      5      -1.3935      1.00000
      6       2.4071     -0.00000
      7       4.5768     -0.00000
      8       5.3044     -0.00000
      9       5.5651     -0.00000
     10       6.1166     -0.00000
     11       6.2720     -0.00000
     12       6.3921     -0.00000

 k-point   128 :       0.3500    0.1500    0.0000
  band No.  band energies     occupation 
      1     -10.2412      1.00000
      2      -9.0435      1.00000
      3      -6.6929      1.00000
      4      -3.8705      1.00000
      5      -0.6725      1.00000
      6       2.7090     -0.00000
      7       3.4645     -0.00000
      8       4.3395     -0.00000
      9       4.6803     -0.00000
     10       5.5955     -0.00000
     11       5.7692     -0.00000
     12       6.5504      0.00000

 k-point   129 :       0.2000    0.3500    0.0000
  band No.  band energies     occupation 
      1     -10.2412      1.00000
      2      -9.0435      1.00000
      3      -6.6929      1.00000
      4      -3.8705      1.00000
      5      -0.6725      1.00000
      6       2.7090     -0.00000
      7       3.4645     -0.00000
      8       4.3395     -0.00000
      9       4.6803     -0.00000
     10       5.5955     -0.00000
     11       5.7692     -0.00000
     12       6.5504      0.00000

 k-point   130 :      -0.1500    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.2412      1.00000
      2      -9.0435      1.00000
      3      -6.6929      1.00000
      4      -3.8705      1.00000
      5      -0.6725      1.00000
      6       2.7090     -0.00000
      7       3.4645     -0.00000
      8       4.3395     -0.00000
      9       4.6803     -0.00000
     10       5.5955     -0.00000
     11       5.7692     -0.00000
     12       6.5504      0.00000

 k-point   131 :       0.2000   -0.1500    0.0000
  band No.  band energies     occupation 
      1     -10.2412      1.00000
      2      -9.0435      1.00000
      3      -6.6929      1.00000
      4      -3.8705      1.00000
      5      -0.6725      1.00000
      6       2.7090     -0.00000
      7       3.4645     -0.00000
      8       4.3395     -0.00000
      9       4.6803     -0.00000
     10       5.5955     -0.00000
     11       5.7692     -0.00000
     12       6.5504      0.00000

 k-point   132 :      -0.1500   -0.3500    0.0000
  band No.  band energies     occupation 
      1     -10.2412      1.00000
      2      -9.0435      1.00000
      3      -6.6929      1.00000
      4      -3.8705      1.00000
      5      -0.6725      1.00000
      6       2.7090     -0.00000
      7       3.4645     -0.00000
      8       4.3395     -0.00000
      9       4.6803     -0.00000
     10       5.5955     -0.00000
     11       5.7692     -0.00000
     12       6.5504      0.00000

 k-point   133 :      -0.3500   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.2412      1.00000
      2      -9.0435      1.00000
      3      -6.6929      1.00000
      4      -3.8705      1.00000
      5      -0.6725      1.00000
      6       2.7090     -0.00000
      7       3.4645     -0.00000
      8       4.3395     -0.00000
      9       4.6803     -0.00000
     10       5.5955     -0.00000
     11       5.7692     -0.00000
     12       6.5504      0.00000

 k-point   134 :       0.4000    0.1500    0.0000
  band No.  band energies     occupation 
      1      -9.3388      1.00000
      2      -8.1393      1.00000
      3      -5.7851      1.00000
      4      -2.9783      1.00000
      5       0.0730      1.00000
      6       1.2882     -0.02759
      7       2.4019     -0.00000
      8       3.6181     -0.00000
      9       4.3979     -0.00000
     10       4.4867     -0.00000
     11       5.3603     -0.00000
     12       6.4234     -0.00000

 k-point   135 :       0.2500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.3388      1.00000
      2      -8.1393      1.00000
      3      -5.7851      1.00000
      4      -2.9783      1.00000
      5       0.0730      1.00000
      6       1.2882     -0.02759
      7       2.4019     -0.00000
      8       3.6181     -0.00000
      9       4.3979     -0.00000
     10       4.4867     -0.00000
     11       5.3603     -0.00000
     12       6.4234     -0.00000

 k-point   136 :      -0.1500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.3388      1.00000
      2      -8.1393      1.00000
      3      -5.7851      1.00000
      4      -2.9783      1.00000
      5       0.0730      1.00000
      6       1.2882     -0.02759
      7       2.4019     -0.00000
      8       3.6181     -0.00000
      9       4.3979     -0.00000
     10       4.4867     -0.00000
     11       5.3603     -0.00000
     12       6.4234     -0.00000

 k-point   137 :       0.2500   -0.1500    0.0000
  band No.  band energies     occupation 
      1      -9.3388      1.00000
      2      -8.1393      1.00000
      3      -5.7851      1.00000
      4      -2.9783      1.00000
      5       0.0730      1.00000
      6       1.2882     -0.02759
      7       2.4019     -0.00000
      8       3.6181     -0.00000
      9       4.3979     -0.00000
     10       4.4867     -0.00000
     11       5.3603     -0.00000
     12       6.4234     -0.00000

 k-point   138 :      -0.1500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.3388      1.00000
      2      -8.1393      1.00000
      3      -5.7851      1.00000
      4      -2.9783      1.00000
      5       0.0730      1.00000
      6       1.2882     -0.02759
      7       2.4019     -0.00000
      8       3.6181     -0.00000
      9       4.3979     -0.00000
     10       4.4867     -0.00000
     11       5.3603     -0.00000
     12       6.4234     -0.00000

 k-point   139 :      -0.4000   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.3388      1.00000
      2      -8.1393      1.00000
      3      -5.7851      1.00000
      4      -2.9783      1.00000
      5       0.0730      1.00000
      6       1.2882     -0.02759
      7       2.4019     -0.00000
      8       3.6181     -0.00000
      9       4.3979     -0.00000
     10       4.4867     -0.00000
     11       5.3603     -0.00000
     12       6.4234     -0.00000

 k-point   140 :       0.4500    0.1500    0.0000
  band No.  band energies     occupation 
      1      -8.2840      1.00000
      2      -7.0833      1.00000
      3      -4.7321      1.00000
      4      -2.0237      1.00000
      5      -0.7625      1.00000
      6       0.5087      1.00019
      7       1.4276     -0.01766
      8       2.7792     -0.00000
      9       3.4678     -0.00000
     10       4.5352     -0.00000
     11       5.1597     -0.00000
     12       5.8323     -0.00000

 k-point   141 :       0.3000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.2840      1.00000
      2      -7.0833      1.00000
      3      -4.7321      1.00000
      4      -2.0237      1.00000
      5      -0.7625      1.00000
      6       0.5087      1.00019
      7       1.4276     -0.01766
      8       2.7792     -0.00000
      9       3.4678     -0.00000
     10       4.5352     -0.00000
     11       5.1597     -0.00000
     12       5.8323     -0.00000

 k-point   142 :      -0.1500    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2840      1.00000
      2      -7.0833      1.00000
      3      -4.7321      1.00000
      4      -2.0237      1.00000
      5      -0.7625      1.00000
      6       0.5087      1.00019
      7       1.4276     -0.01766
      8       2.7792     -0.00000
      9       3.4678     -0.00000
     10       4.5352     -0.00000
     11       5.1597     -0.00000
     12       5.8323     -0.00000

 k-point   143 :       0.3000   -0.1500    0.0000
  band No.  band energies     occupation 
      1      -8.2840      1.00000
      2      -7.0833      1.00000
      3      -4.7321      1.00000
      4      -2.0237      1.00000
      5      -0.7625      1.00000
      6       0.5087      1.00019
      7       1.4276     -0.01766
      8       2.7792     -0.00000
      9       3.4678     -0.00000
     10       4.5352     -0.00000
     11       5.1597     -0.00000
     12       5.8323     -0.00000

 k-point   144 :      -0.1500   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.2840      1.00000
      2      -7.0833      1.00000
      3      -4.7321      1.00000
      4      -2.0237      1.00000
      5      -0.7625      1.00000
      6       0.5087      1.00019
      7       1.4276     -0.01766
      8       2.7792     -0.00000
      9       3.4678     -0.00000
     10       4.5352     -0.00000
     11       5.1597     -0.00000
     12       5.8323     -0.00000

 k-point   145 :      -0.4500   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2840      1.00000
      2      -7.0833      1.00000
      3      -4.7321      1.00000
      4      -2.0237      1.00000
      5      -0.7625      1.00000
      6       0.5087      1.00019
      7       1.4276     -0.01766
      8       2.7792     -0.00000
      9       3.4678     -0.00000
     10       4.5352     -0.00000
     11       5.1597     -0.00000
     12       5.8323     -0.00000

 k-point   146 :       0.5000    0.1500    0.0000
  band No.  band energies     occupation 
      1      -7.0765      1.00000
      2      -5.8778      1.00000
      3      -3.5597      1.00000
      4      -2.5957      1.00000
      5      -1.5388      1.00000
      6      -0.3769      1.00000
      7       1.0929      0.45694
      8       2.4056     -0.00000
      9       3.1643     -0.00000
     10       3.8621     -0.00000
     11       4.7194     -0.00000
     12       6.1644     -0.00000

 k-point   147 :       0.3500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.0765      1.00000
      2      -5.8778      1.00000
      3      -3.5597      1.00000
      4      -2.5957      1.00000
      5      -1.5388      1.00000
      6      -0.3769      1.00000
      7       1.0929      0.45694
      8       2.4056     -0.00000
      9       3.1643     -0.00000
     10       3.8621     -0.00000
     11       4.7194     -0.00000
     12       6.1644     -0.00000

 k-point   148 :      -0.1500    0.3500    0.0000
  band No.  band energies     occupation 
      1      -7.0765      1.00000
      2      -5.8778      1.00000
      3      -3.5597      1.00000
      4      -2.5957      1.00000
      5      -1.5388      1.00000
      6      -0.3769      1.00000
      7       1.0929      0.45694
      8       2.4056     -0.00000
      9       3.1643     -0.00000
     10       3.8621     -0.00000
     11       4.7194     -0.00000
     12       6.1644     -0.00000

 k-point   149 :       0.3500   -0.1500    0.0000
  band No.  band energies     occupation 
      1      -7.0765      1.00000
      2      -5.8778      1.00000
      3      -3.5597      1.00000
      4      -2.5957      1.00000
      5      -1.5388      1.00000
      6      -0.3769      1.00000
      7       1.0929      0.45694
      8       2.4056     -0.00000
      9       3.1643     -0.00000
     10       3.8621     -0.00000
     11       4.7194     -0.00000
     12       6.1644     -0.00000

 k-point   150 :      -0.1500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.0765      1.00000
      2      -5.8778      1.00000
      3      -3.5597      1.00000
      4      -2.5957      1.00000
      5      -1.5388      1.00000
      6      -0.3769      1.00000
      7       1.0929      0.45694
      8       2.4056     -0.00000
      9       3.1643     -0.00000
     10       3.8621     -0.00000
     11       4.7194     -0.00000
     12       6.1644     -0.00000

 k-point   151 :       0.5000   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -7.0765      1.00000
      2      -5.8778      1.00000
      3      -3.5597      1.00000
      4      -2.5957      1.00000
      5      -1.5388      1.00000
      6      -0.3769      1.00000
      7       1.0929      0.45694
      8       2.4056     -0.00000
      9       3.1643     -0.00000
     10       3.8621     -0.00000
     11       4.7194     -0.00000
     12       6.1644     -0.00000

 k-point   152 :      -0.4500    0.1500    0.0000
  band No.  band energies     occupation 
      1      -5.7190      1.00000
      2      -4.5338      1.00000
      3      -4.2105      1.00000
      4      -3.1166      1.00000
      5      -2.1490      1.00000
      6      -0.5056      1.00000
      7       0.7843      1.02816
      8       2.0928     -0.00000
      9       3.1054     -0.00000
     10       3.9185     -0.00000
     11       4.4925     -0.00000
     12       5.2740     -0.00000

 k-point   153 :       0.4000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.7190      1.00000
      2      -4.5338      1.00000
      3      -4.2105      1.00000
      4      -3.1166      1.00000
      5      -2.1490      1.00000
      6      -0.5056      1.00000
      7       0.7843      1.02816
      8       2.0928     -0.00000
      9       3.1054     -0.00000
     10       3.9185     -0.00000
     11       4.4925     -0.00000
     12       5.2740     -0.00000

 k-point   154 :      -0.1500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.7190      1.00000
      2      -4.5338      1.00000
      3      -4.2105      1.00000
      4      -3.1166      1.00000
      5      -2.1490      1.00000
      6      -0.5056      1.00000
      7       0.7843      1.02816
      8       2.0928     -0.00000
      9       3.1054     -0.00000
     10       3.9185     -0.00000
     11       4.4925     -0.00000
     12       5.2740     -0.00000

 k-point   155 :       0.4000   -0.1500    0.0000
  band No.  band energies     occupation 
      1      -5.7190      1.00000
      2      -4.5338      1.00000
      3      -4.2105      1.00000
      4      -3.1166      1.00000
      5      -2.1490      1.00000
      6      -0.5056      1.00000
      7       0.7843      1.02816
      8       2.0928     -0.00000
      9       3.1054     -0.00000
     10       3.9185     -0.00000
     11       4.4925     -0.00000
     12       5.2740     -0.00000

 k-point   156 :      -0.1500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.7190      1.00000
      2      -4.5338      1.00000
      3      -4.2105      1.00000
      4      -3.1166      1.00000
      5      -2.1490      1.00000
      6      -0.5056      1.00000
      7       0.7843      1.02816
      8       2.0928     -0.00000
      9       3.1054     -0.00000
     10       3.9185     -0.00000
     11       4.4925     -0.00000
     12       5.2740     -0.00000

 k-point   157 :       0.4500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.7190      1.00000
      2      -4.5338      1.00000
      3      -4.2105      1.00000
      4      -3.1166      1.00000
      5      -2.1490      1.00000
      6      -0.5056      1.00000
      7       0.7843      1.02816
      8       2.0928     -0.00000
      9       3.1054     -0.00000
     10       3.9185     -0.00000
     11       4.4925     -0.00000
     12       5.2740     -0.00000

 k-point   158 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.4140      1.00000
      2      -8.2147      1.00000
      3      -5.8606      1.00000
      4      -3.0492      1.00000
      5       0.0700      1.00000
      6       2.3938     -0.00000
      7       2.5474     -0.00000
      8       3.5284     -0.00000
      9       3.6801     -0.00000
     10       4.4406     -0.00000
     11       5.6110     -0.00000
     12       6.0711     -0.00000

 k-point   159 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.4140      1.00000
      2      -8.2147      1.00000
      3      -5.8606      1.00000
      4      -3.0492      1.00000
      5       0.0700      1.00000
      6       2.3938     -0.00000
      7       2.5474     -0.00000
      8       3.5284     -0.00000
      9       3.6801     -0.00000
     10       4.4406     -0.00000
     11       5.6110     -0.00000
     12       6.0711     -0.00000

 k-point   160 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.4140      1.00000
      2      -8.2147      1.00000
      3      -5.8606      1.00000
      4      -3.0492      1.00000
      5       0.0700      1.00000
      6       2.3938     -0.00000
      7       2.5474     -0.00000
      8       3.5284     -0.00000
      9       3.6801     -0.00000
     10       4.4406     -0.00000
     11       5.6110     -0.00000
     12       6.0711     -0.00000

 k-point   161 :       0.4500    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.4347      1.00000
      2      -7.2342      1.00000
      3      -4.8809      1.00000
      4      -2.1171      1.00000
      5       0.3276      1.00000
      6       1.1697      0.16713
      7       1.8936     -0.00000
      8       2.1630     -0.00000
      9       3.1297     -0.00000
     10       4.0572     -0.00000
     11       5.0597     -0.00000
     12       5.5659     -0.00000

 k-point   162 :       0.2500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.4347      1.00000
      2      -7.2342      1.00000
      3      -4.8809      1.00000
      4      -2.1171      1.00000
      5       0.3276      1.00000
      6       1.1697      0.16714
      7       1.8936     -0.00000
      8       2.1630     -0.00000
      9       3.1297     -0.00000
     10       4.0572     -0.00000
     11       5.0597     -0.00000
     12       5.5659     -0.00000

 k-point   163 :      -0.2000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.4347      1.00000
      2      -7.2342      1.00000
      3      -4.8809      1.00000
      4      -2.1171      1.00000
      5       0.3276      1.00000
      6       1.1697      0.16713
      7       1.8936     -0.00000
      8       2.1630     -0.00000
      9       3.1297     -0.00000
     10       4.0572     -0.00000
     11       5.0597     -0.00000
     12       5.5659     -0.00000

 k-point   164 :       0.2500   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.4347      1.00000
      2      -7.2342      1.00000
      3      -4.8809      1.00000
      4      -2.1171      1.00000
      5       0.3276      1.00000
      6       1.1697      0.16713
      7       1.8936     -0.00000
      8       2.1630     -0.00000
      9       3.1297     -0.00000
     10       4.0572     -0.00000
     11       5.0597     -0.00000
     12       5.5659     -0.00000

 k-point   165 :      -0.2000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.4347      1.00000
      2      -7.2342      1.00000
      3      -4.8809      1.00000
      4      -2.1171      1.00000
      5       0.3276      1.00000
      6       1.1697      0.16713
      7       1.8936     -0.00000
      8       2.1630     -0.00000
      9       3.1297     -0.00000
     10       4.0572     -0.00000
     11       5.0597     -0.00000
     12       5.5659     -0.00000

 k-point   166 :      -0.4500   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.4347      1.00000
      2      -7.2342      1.00000
      3      -4.8809      1.00000
      4      -2.1171      1.00000
      5       0.3276      1.00000
      6       1.1697      0.16714
      7       1.8936     -0.00000
      8       2.1630     -0.00000
      9       3.1297     -0.00000
     10       4.0572     -0.00000
     11       5.0597     -0.00000
     12       5.5659     -0.00000

 k-point   167 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3027      1.00000
      2      -6.1032      1.00000
      3      -3.7657      1.00000
      4      -1.5041      1.00000
      5      -0.9627      1.00000
      6       0.1626      1.00000
      7       1.4674     -0.01014
      8       2.1121     -0.00000
      9       2.5418     -0.00000
     10       3.0762     -0.00000
     11       4.8961     -0.00000
     12       5.4367     -0.00000

 k-point   168 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.3027      1.00000
      2      -6.1032      1.00000
      3      -3.7657      1.00000
      4      -1.5041      1.00000
      5      -0.9627      1.00000
      6       0.1626      1.00000
      7       1.4674     -0.01014
      8       2.1121     -0.00000
      9       2.5418     -0.00000
     10       3.0762     -0.00000
     11       4.8961     -0.00000
     12       5.4367     -0.00000

 k-point   169 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.3027      1.00000
      2      -6.1032      1.00000
      3      -3.7657      1.00000
      4      -1.5041      1.00000
      5      -0.9627      1.00000
      6       0.1626      1.00000
      7       1.4674     -0.01014
      8       2.1121     -0.00000
      9       2.5418     -0.00000
     10       3.0762     -0.00000
     11       4.8961     -0.00000
     12       5.4367     -0.00000

 k-point   170 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3027      1.00000
      2      -6.1032      1.00000
      3      -3.7657      1.00000
      4      -1.5041      1.00000
      5      -0.9627      1.00000
      6       0.1626      1.00000
      7       1.4674     -0.01014
      8       2.1121     -0.00000
      9       2.5418     -0.00000
     10       3.0762     -0.00000
     11       4.8961     -0.00000
     12       5.4367     -0.00000

 k-point   171 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.3027      1.00000
      2      -6.1032      1.00000
      3      -3.7657      1.00000
      4      -1.5041      1.00000
      5      -0.9627      1.00000
      6       0.1626      1.00000
      7       1.4674     -0.01014
      8       2.1121     -0.00000
      9       2.5418     -0.00000
     10       3.0762     -0.00000
     11       4.8961     -0.00000
     12       5.4367     -0.00000

 k-point   172 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.3027      1.00000
      2      -6.1032      1.00000
      3      -3.7657      1.00000
      4      -1.5041      1.00000
      5      -0.9627      1.00000
      6       0.1626      1.00000
      7       1.4674     -0.01014
      8       2.1121     -0.00000
      9       2.5418     -0.00000
     10       3.0762     -0.00000
     11       4.8961     -0.00000
     12       5.4367     -0.00000

 k-point   173 :      -0.4500    0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.0191      1.00000
      2      -4.8270      1.00000
      3      -3.0289      1.00000
      4      -2.6004      1.00000
      5      -1.7636      1.00000
      6       0.2606      1.00000
      7       0.6945      1.00955
      8       1.4256     -0.01785
      9       2.6299     -0.00000
     10       3.5868     -0.00000
     11       3.7478     -0.00000
     12       5.0710     -0.00000

 k-point   174 :       0.3500   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.0191      1.00000
      2      -4.8270      1.00000
      3      -3.0289      1.00000
      4      -2.6004      1.00000
      5      -1.7636      1.00000
      6       0.2606      1.00000
      7       0.6945      1.00955
      8       1.4256     -0.01785
      9       2.6299     -0.00000
     10       3.5868     -0.00000
     11       3.7478     -0.00000
     12       5.0710     -0.00000

 k-point   175 :      -0.2000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -6.0191      1.00000
      2      -4.8270      1.00000
      3      -3.0289      1.00000
      4      -2.6004      1.00000
      5      -1.7636      1.00000
      6       0.2606      1.00000
      7       0.6945      1.00955
      8       1.4256     -0.01785
      9       2.6299     -0.00000
     10       3.5868     -0.00000
     11       3.7478     -0.00000
     12       5.0710     -0.00000

 k-point   176 :       0.3500   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.0191      1.00000
      2      -4.8270      1.00000
      3      -3.0289      1.00000
      4      -2.6004      1.00000
      5      -1.7636      1.00000
      6       0.2606      1.00000
      7       0.6945      1.00955
      8       1.4256     -0.01785
      9       2.6299     -0.00000
     10       3.5868     -0.00000
     11       3.7478     -0.00000
     12       5.0710     -0.00000

 k-point   177 :      -0.2000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.0191      1.00000
      2      -4.8270      1.00000
      3      -3.0289      1.00000
      4      -2.6004      1.00000
      5      -1.7636      1.00000
      6       0.2606      1.00000
      7       0.6945      1.00955
      8       1.4256     -0.01785
      9       2.6299     -0.00000
     10       3.5868     -0.00000
     11       3.7478     -0.00000
     12       5.0710     -0.00000

 k-point   178 :       0.4500   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -6.0191      1.00000
      2      -4.8270      1.00000
      3      -3.0289      1.00000
      4      -2.6004      1.00000
      5      -1.7636      1.00000
      6       0.2606      1.00000
      7       0.6945      1.00955
      8       1.4256     -0.01785
      9       2.6299     -0.00000
     10       3.5868     -0.00000
     11       3.7478     -0.00000
     12       5.0710     -0.00000

 k-point   179 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -4.6474      1.00000
      2      -4.5256      1.00000
      3      -3.4716      1.00000
      4      -3.3813      1.00000
      5      -1.4335      1.00000
      6      -0.5294      1.00000
      7       1.0746      0.53719
      8       1.3779     -0.02857
      9       2.3658     -0.00000
     10       3.0739     -0.00000
     11       4.6052     -0.00000
     12       5.0472     -0.00000

 k-point   180 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.6474      1.00000
      2      -4.5256      1.00000
      3      -3.4716      1.00000
      4      -3.3813      1.00000
      5      -1.4335      1.00000
      6      -0.5294      1.00000
      7       1.0746      0.53719
      8       1.3779     -0.02857
      9       2.3658     -0.00000
     10       3.0739     -0.00000
     11       4.6052     -0.00000
     12       5.0469     -0.00000

 k-point   181 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.6474      1.00000
      2      -4.5256      1.00000
      3      -3.4716      1.00000
      4      -3.3813      1.00000
      5      -1.4335      1.00000
      6      -0.5294      1.00000
      7       1.0746      0.53718
      8       1.3779     -0.02857
      9       2.3658     -0.00000
     10       3.0739     -0.00000
     11       4.6052     -0.00000
     12       5.0469     -0.00000

 k-point   182 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.3782      1.00000
      2      -6.1785      1.00000
      3      -3.8366      1.00000
      4      -1.2248      1.00000
      5      -0.0733      1.00000
      6       0.2747      1.00000
      7       1.2276      0.03158
      8       1.5069     -0.00524
      9       2.4663     -0.00000
     10       3.3198     -0.00000
     11       4.1831     -0.00000
     12       5.7489     -0.00000

 k-point   183 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.3782      1.00000
      2      -6.1785      1.00000
      3      -3.8366      1.00000
      4      -1.2248      1.00000
      5      -0.0733      1.00000
      6       0.2747      1.00000
      7       1.2276      0.03157
      8       1.5069     -0.00524
      9       2.4663     -0.00000
     10       3.3197     -0.00000
     11       4.1831     -0.00000
     12       5.7489     -0.00000

 k-point   184 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.3782      1.00000
      2      -6.1785      1.00000
      3      -3.8366      1.00000
      4      -1.2248      1.00000
      5      -0.0733      1.00000
      6       0.2747      1.00000
      7       1.2276      0.03158
      8       1.5069     -0.00524
      9       2.4663     -0.00000
     10       3.3198     -0.00000
     11       4.1831     -0.00000
     12       5.7489     -0.00000

 k-point   185 :      -0.4500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1695      1.00000
      2      -4.9754      1.00000
      3      -2.6838      1.00000
      4      -1.7081      1.00000
      5      -0.7279      1.00000
      6      -0.2874      1.00000
      7       0.3994      1.00001
      8       1.1214      0.33633
      9       2.1592     -0.00000
     10       3.3867     -0.00000
     11       3.6552     -0.00000
     12       4.8268     -0.00000

 k-point   186 :       0.3000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.1695      1.00000
      2      -4.9754      1.00000
      3      -2.6838      1.00000
      4      -1.7081      1.00000
      5      -0.7279      1.00000
      6      -0.2874      1.00000
      7       0.3994      1.00001
      8       1.1214      0.33632
      9       2.1592     -0.00000
     10       3.3867     -0.00000
     11       3.6552     -0.00000
     12       4.8268     -0.00000

 k-point   187 :      -0.2500    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.1695      1.00000
      2      -4.9754      1.00000
      3      -2.6838      1.00000
      4      -1.7081      1.00000
      5      -0.7279      1.00000
      6      -0.2874      1.00000
      7       0.3994      1.00001
      8       1.1214      0.33632
      9       2.1592     -0.00000
     10       3.3867     -0.00000
     11       3.6552     -0.00000
     12       4.8268     -0.00000

 k-point   188 :       0.3000   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1695      1.00000
      2      -4.9754      1.00000
      3      -2.6838      1.00000
      4      -1.7081      1.00000
      5      -0.7279      1.00000
      6      -0.2874      1.00000
      7       0.3994      1.00001
      8       1.1214      0.33632
      9       2.1592     -0.00000
     10       3.3867     -0.00000
     11       3.6552     -0.00000
     12       4.8268     -0.00000

 k-point   189 :      -0.2500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.1695      1.00000
      2      -4.9754      1.00000
      3      -2.6838      1.00000
      4      -1.7081      1.00000
      5      -0.7279      1.00000
      6      -0.2874      1.00000
      7       0.3994      1.00001
      8       1.1214      0.33632
      9       2.1592     -0.00000
     10       3.3867     -0.00000
     11       3.6552     -0.00000
     12       4.8268     -0.00000

 k-point   190 :       0.4500   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.1695      1.00000
      2      -4.9754      1.00000
      3      -2.6838      1.00000
      4      -1.7081      1.00000
      5      -0.7279      1.00000
      6      -0.2874      1.00000
      7       0.3994      1.00001
      8       1.1214      0.33632
      9       2.1592     -0.00000
     10       3.3867     -0.00000
     11       3.6552     -0.00000
     12       4.8268     -0.00000

 k-point   191 :      -0.4000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8133      1.00000
      2      -3.6377      1.00000
      3      -3.3112      1.00000
      4      -2.2406      1.00000
      5      -1.3084      1.00000
      6      -0.4011      1.00000
      7       0.2860      1.00000
      8       0.6239      1.00278
      9       2.1535     -0.00000
     10       3.1423     -0.00000
     11       3.6687     -0.00000
     12       4.6480     -0.00000

 k-point   192 :       0.3500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.8133      1.00000
      2      -3.6377      1.00000
      3      -3.3112      1.00000
      4      -2.2406      1.00000
      5      -1.3084      1.00000
      6      -0.4011      1.00000
      7       0.2860      1.00000
      8       0.6239      1.00278
      9       2.1535     -0.00000
     10       3.1423     -0.00000
     11       3.6687     -0.00000
     12       4.6480     -0.00000

 k-point   193 :      -0.2500    0.3500    0.0000
  band No.  band energies     occupation 
      1      -4.8133      1.00000
      2      -3.6377      1.00000
      3      -3.3112      1.00000
      4      -2.2406      1.00000
      5      -1.3084      1.00000
      6      -0.4011      1.00000
      7       0.2860      1.00000
      8       0.6239      1.00278
      9       2.1535     -0.00000
     10       3.1423     -0.00000
     11       3.6687     -0.00000
     12       4.6480     -0.00000

 k-point   194 :       0.3500   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8133      1.00000
      2      -3.6377      1.00000
      3      -3.3112      1.00000
      4      -2.2406      1.00000
      5      -1.3084      1.00000
      6      -0.4011      1.00000
      7       0.2860      1.00000
      8       0.6239      1.00278
      9       2.1535     -0.00000
     10       3.1423     -0.00000
     11       3.6687     -0.00000
     12       4.6480     -0.00000

 k-point   195 :      -0.2500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.8133      1.00000
      2      -3.6377      1.00000
      3      -3.3112      1.00000
      4      -2.2406      1.00000
      5      -1.3084      1.00000
      6      -0.4011      1.00000
      7       0.2860      1.00000
      8       0.6239      1.00278
      9       2.1535     -0.00000
     10       3.1423     -0.00000
     11       3.6687     -0.00000
     12       4.6480     -0.00000

 k-point   196 :       0.4000   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -4.8133      1.00000
      2      -3.6377      1.00000
      3      -3.3112      1.00000
      4      -2.2406      1.00000
      5      -1.3084      1.00000
      6      -0.4011      1.00000
      7       0.2860      1.00000
      8       0.6239      1.00278
      9       2.1535     -0.00000
     10       3.1423     -0.00000
     11       3.6687     -0.00000
     12       4.6480     -0.00000

 k-point   197 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -4.8873      1.00000
      2      -3.7080      1.00000
      3      -1.9882      1.00000
      4      -1.8507      1.00000
      5      -1.5755      1.00000
      6      -0.8962      1.00000
      7      -0.4724      1.00000
      8       1.0095      0.78499
      9       2.1809     -0.00000
     10       2.3764     -0.00000
     11       4.4681     -0.00000
     12       4.6033     -0.00000

 k-point   198 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.8873      1.00000
      2      -3.7080      1.00000
      3      -1.9882      1.00000
      4      -1.8507      1.00000
      5      -1.5755      1.00000
      6      -0.8962      1.00000
      7      -0.4724      1.00000
      8       1.0095      0.78499
      9       2.1809     -0.00000
     10       2.3764     -0.00000
     11       4.4684     -0.00000
     12       4.6035     -0.00000

 k-point   199 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -4.8873      1.00000
      2      -3.7080      1.00000
      3      -1.9882      1.00000
      4      -1.8507      1.00000
      5      -1.5755      1.00000
      6      -0.8962      1.00000
      7      -0.4724      1.00000
      8       1.0095      0.78499
      9       2.1809     -0.00000
     10       2.3764     -0.00000
     11       4.4681     -0.00000
     12       4.6035     -0.00000

 k-point   200 :      -0.3500    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.5288      1.00000
      2      -3.3946      1.00000
      3      -2.3659      1.00000
      4      -2.2921      1.00000
      5      -1.9723      1.00000
      6      -1.0300      1.00000
      7      -0.1158      1.00000
      8       0.3260      1.00000
      9       2.0154     -0.00000
     10       3.0897     -0.00000
     11       3.3739     -0.00000
     12       4.5469     -0.00000

 k-point   201 :       0.3500   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -3.5288      1.00000
      2      -3.3946      1.00000
      3      -2.3659      1.00000
      4      -2.2921      1.00000
      5      -1.9723      1.00000
      6      -1.0300      1.00000
      7      -0.1158      1.00000
      8       0.3260      1.00000
      9       2.0154     -0.00000
     10       3.0897     -0.00000
     11       3.3739     -0.00000
     12       4.5469     -0.00000

 k-point   202 :      -0.3000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -3.5288      1.00000
      2      -3.3946      1.00000
      3      -2.3659      1.00000
      4      -2.2921      1.00000
      5      -1.9723      1.00000
      6      -1.0300      1.00000
      7      -0.1158      1.00000
      8       0.3260      1.00000
      9       2.0154     -0.00000
     10       3.0897     -0.00000
     11       3.3739     -0.00000
     12       4.5469     -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
  8.139  13.897  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.897  23.722  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 -0.000  -0.000   1.877  -0.000   0.000   5.473  -0.000   0.000
 -0.002  -0.003  -0.000   1.878  -0.000  -0.000   5.476  -0.000
  0.000   0.000   0.000  -0.000   1.877   0.000  -0.000   5.473
 -0.000  -0.000   5.473  -0.000   0.000  15.815  -0.000   0.000
 -0.006  -0.009  -0.000   5.476  -0.000  -0.000  15.823  -0.000
  0.000   0.000   0.000  -0.000   5.473   0.000  -0.000  15.815
 pseudopotential strength for first ion, spin component:           2
  8.139  13.897   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.897  23.722   0.000  -0.003   0.000   0.000  -0.009   0.000
  0.000   0.000   1.877  -0.000   0.000   5.473  -0.000   0.000
 -0.002  -0.003  -0.000   1.878  -0.000  -0.000   5.476  -0.000
  0.000   0.000   0.000  -0.000   1.877   0.000  -0.000   5.473
  0.000   0.000   5.473  -0.000   0.000  15.815  -0.000   0.000
 -0.006  -0.009  -0.000   5.476  -0.000  -0.000  15.823  -0.000
  0.000   0.000   0.000  -0.000   5.473   0.000  -0.000  15.815
 total augmentation occupancy for first ion, spin component:           1
116.886 -62.415   0.000  -0.182   0.000  -0.000  -0.007  -0.000
-62.415  33.329  -0.000   0.086  -0.000   0.000   0.005   0.000
  0.000  -0.000   2.104   0.000  -0.000  -0.326  -0.000   0.000
 -0.182   0.086   0.000   1.656  -0.000  -0.000  -0.255   0.000
  0.000  -0.000  -0.000  -0.000   2.104   0.000   0.000  -0.326
 -0.000   0.000  -0.326  -0.000   0.000   0.051   0.000  -0.000
 -0.007   0.005  -0.000  -0.255   0.000   0.000   0.039  -0.000
 -0.000   0.000   0.000   0.000  -0.326  -0.000  -0.000   0.051
 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


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


    FORLOC:  cpu time      0.0012: real time      0.0012
    FORHF :  cpu time   1267.2685: real time   1271.8549
    FORNL :  cpu time      0.3530: real time      0.3549
    FORCOR:  cpu time      1.3162: real time      1.3192
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      155.56
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 21.999318395     0.000000000  0.000000000  0.045455954

  length of vectors
     2.857459769  2.857459769 21.999318395     0.404100366  0.404100366  0.045455954


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.349E-06 0.896E-06 0.199E+03   0.443E-13 0.269E-13 -.199E+03   -.580E-06 -.104E-05 -.108E+01
   0.251E-06 0.545E-06 0.668E+02   -.127E-12 -.757E-13 -.669E+02   -.591E-06 -.522E-06 0.450E+00
   0.205E-06 0.148E-05 -.637E+02   0.150E-12 0.832E-13 0.642E+02   0.378E-07 -.143E-05 -.139E+01
   0.514E-06 -.700E-06 -.203E+03   -.665E-13 -.380E-13 0.201E+03   -.853E-06 0.609E-06 0.202E+01
 -----------------------------------------------------------------------------------------------
   0.334E-05 0.346E-05 -.422E-02   0.466E-15 -.363E-14 0.568E-13   -.199E-05 -.239E-05 0.593E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000000     -0.114839
      1.42873      0.82488      2.33311         0.000000      0.000000      0.353258
      2.85746      1.64976      4.71621         0.000000      0.000000     -0.834687
      0.00000      0.00000      6.89932        -0.000000     -0.000000      0.596269
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.000439


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.88324445 eV

  energy  without entropy=      -10.88028832  energy(sigma->0) =      -10.88225907
 


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


    POTLOK:  cpu time      1.3250: real time      1.3280


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


 writing wavefunctions
     LOOP+:  cpu time  48023.4107: real time  48201.2213
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    95832. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       9769. kBytes
   fftplans  :       5088. kBytes
   grid      :       3656. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:        483. kBytes
   wavefun   :      44211. kBytes
   fock_wrk  :       2615. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    48032.641
                            User time (sec):    43979.439
                          System time (sec):     4053.203
                         Elapsed time (sec):    48210.911
  
                   Maximum memory used (kb):      349360.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       300884
                          Major page faults:            0
                 Voluntary context switches:          893
