 vasp.6.3.2 27Jun22 (build Jan 30 2023 11:23:05) complex                        
  
 executed on             LinuxIFC date 2023.03.22  14:25:33
 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 3.11   3 3.11   3 3.11
   3  0.667  0.667  0.226-   4 2.70   4 2.70   4 2.70   2 3.11   2 3.11   2 3.11
   4  0.000  0.000  0.323-   3 2.70   3 2.70   3 2.70
 

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  0.225743915
     0.000000000  0.000000000  0.322706289

  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  0.22574391
   0.00000000  0.00000000  0.32270629
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.42872988  0.82487758  2.33310613
   2.85745977  1.64975517  4.96621226
   0.00000000  0.00000000  7.09931839
 


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


 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   :        353.04 KBytes
  max/ min on nodes  :        104.34         70.88

 Maximum index for augmentation-charges in exchange          385
  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      1.2497: real time      1.2524
 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         7080 (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      0.0017: real time      0.0017


--------------------------------------- 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      0.9376: real time      0.9400
    SETDIJ:  cpu time      0.8084: real time      0.8100
    TRIAL :  cpu time   1776.7832: real time   1782.0453
    CORREC:  cpu time      0.0063: real time      0.0063
    CHARGE:  cpu time      0.3138: real time      0.3147
    --------------------------------------------
      LOOP:  cpu time   1778.8601: real time   1784.1280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9947550E+01  (-0.1238501E+00)
 number of electron      12.0000000 magnetization      -0.0000055
 augmentation part       -0.1708310 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       839.12437196
  -Hartree energ DENC   =     -1051.57508322
  -exchange      EXHF   =        26.35702622
  -V(xc)+E(xc)   XCENC  =       -66.99906198
  PAW double counting   =       338.67212838     -257.92746194
  entropy T*S    EENTRO =        -0.00177985
  eigenvalues    EBANDS =       -52.60884982
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =        -9.94754965 eV

  energy without entropy =       -9.94576980  energy(sigma->0) =       -9.94695637
  exchange ACFDT corr.  =        -0.00210385  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5353: real time      0.5366
    SETDIJ:  cpu time      0.8080: real time      0.8095
    TRIAL :  cpu time   1753.5010: real time   1758.6125
    CORREC:  cpu time      0.0063: real time      0.0063
    CHARGE:  cpu time      0.3157: real time      0.3166
    --------------------------------------------
      LOOP:  cpu time   1755.1667: real time   1760.2819

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1150086E+00  (-0.1564662E+00)
 number of electron      12.0000000 magnetization      -0.0000052
 augmentation part       -0.1483648 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       839.12437196
  -Hartree energ DENC   =     -1051.01130026
  -exchange      EXHF   =        26.35571468
  -V(xc)+E(xc)   XCENC  =       -66.97978775
  PAW double counting   =       497.08362951     -416.32338946
  entropy T*S    EENTRO =        -0.00199592
  eigenvalues    EBANDS =       -53.32106191
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.06255821 eV

  energy without entropy =      -10.06056229  energy(sigma->0) =      -10.06189291
  exchange ACFDT corr.  =        -0.00228164  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5348: real time      0.5362
    SETDIJ:  cpu time      0.8079: real time      0.8094
    TRIAL :  cpu time   1748.9494: real time   1754.0265
    CORREC:  cpu time      0.0062: real time      0.0062
    CHARGE:  cpu time      0.3247: real time      0.3257
    --------------------------------------------
      LOOP:  cpu time   1750.6234: real time   1755.7043

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1403549E+00  (-0.1407110E+00)
 number of electron      12.0000000 magnetization      -0.0000043
 augmentation part       -0.1251081 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       839.12437196
  -Hartree energ DENC   =     -1050.47003789
  -exchange      EXHF   =        26.35771400
  -V(xc)+E(xc)   XCENC  =       -66.95340473
  PAW double counting   =       975.31015601     -894.53042234
  entropy T*S    EENTRO =        -0.00227190
  eigenvalues    EBANDS =       -54.05033912
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.20291315 eV

  energy without entropy =      -10.20064124  energy(sigma->0) =      -10.20215584
  exchange ACFDT corr.  =        -0.00226583  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5379: real time      0.5393
    SETDIJ:  cpu time      0.8174: real time      0.8188
    TRIAL :  cpu time   1747.9778: real time   1753.0196
    CORREC:  cpu time      0.0063: real time      0.0063
    CHARGE:  cpu time      0.3237: real time      0.3247
    --------------------------------------------
      LOOP:  cpu time   1749.6634: real time   1754.7090

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1257865E+00  (-0.1169882E+00)
 number of electron      12.0000000 magnetization      -0.0000033
 augmentation part       -0.1038795 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       839.12437196
  -Hartree energ DENC   =     -1050.29498484
  -exchange      EXHF   =        26.36524387
  -V(xc)+E(xc)   XCENC  =       -66.92885222
  PAW double counting   =      2104.70016410    -2023.90506898
  entropy T*S    EENTRO =        -0.00255559
  eigenvalues    EBANDS =       -54.39834653
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.32869965 eV

  energy without entropy =      -10.32614406  energy(sigma->0) =      -10.32784778
  exchange ACFDT corr.  =        -0.00230865  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5340: real time      0.5353
    SETDIJ:  cpu time      0.8074: real time      0.8089
    TRIAL :  cpu time   1741.1416: real time   1746.2473
    CORREC:  cpu time      0.0062: real time      0.0062
    CHARGE:  cpu time      0.3186: real time      0.3195
    --------------------------------------------
      LOOP:  cpu time   1742.8081: real time   1747.9175

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1058969E+00  (-0.9734511E-01)
 number of electron      12.0000000 magnetization      -0.0000027
 augmentation part       -0.0854300 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       839.12437196
  -Hartree energ DENC   =     -1050.46298279
  -exchange      EXHF   =        26.37581850
  -V(xc)+E(xc)   XCENC  =       -66.91177325
  PAW double counting   =      4282.15144822    -4201.34880352
  entropy T*S    EENTRO =        -0.00279944
  eigenvalues    EBANDS =       -54.37116494
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.43459653 eV

  energy without entropy =      -10.43179709  energy(sigma->0) =      -10.43366339
  exchange ACFDT corr.  =        -0.00236424  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5346: real time      0.5360
    SETDIJ:  cpu time      0.8072: real time      0.8089
    TRIAL :  cpu time   1741.0184: real time   1746.1286
    CORREC:  cpu time      0.0061: real time      0.0061
    CHARGE:  cpu time      0.3054: real time      0.3064
    --------------------------------------------
      LOOP:  cpu time   1742.6721: real time   1747.7864

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8863624E-01  (-0.7945828E-01)
 number of electron      12.0000000 magnetization      -0.0000028
 augmentation part       -0.0694035 magnetization       0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       839.12437196
  -Hartree energ DENC   =     -1050.75111427
  -exchange      EXHF   =        26.38469739
  -V(xc)+E(xc)   XCENC  =       -66.90397074
  PAW double counting   =      7847.91261698    -7767.11039223
  entropy T*S    EENTRO =        -0.00298351
  eigenvalues    EBANDS =       -54.18768730
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.52323277 eV

  energy without entropy =      -10.52024926  energy(sigma->0) =      -10.52223827
  exchange ACFDT corr.  =        -0.00240244  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5354: real time      0.5367
    SETDIJ:  cpu time      0.8070: real time      0.8084
    TRIAL :  cpu time   1735.0654: real time   1740.1456
    CORREC:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      0.3111: real time      0.3121
    --------------------------------------------
      LOOP:  cpu time   1736.7251: real time   1741.8091

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7182039E-01  (-0.6142619E-01)
 number of electron      12.0000000 magnetization      -0.0000034
 augmentation part       -0.0551661 magnetization       0.0000038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       839.12437196
  -Hartree energ DENC   =     -1050.96034820
  -exchange      EXHF   =        26.38871195
  -V(xc)+E(xc)   XCENC  =       -66.90374759
  PAW double counting   =     13043.30414289   -12962.50790059
  entropy T*S    EENTRO =        -0.00311512
  eigenvalues    EBANDS =       -54.04834495
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.59505316 eV

  energy without entropy =      -10.59193805  energy(sigma->0) =      -10.59401479
  exchange ACFDT corr.  =        -0.00243083  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5348: real time      0.5362
    SETDIJ:  cpu time      0.8082: real time      0.8096
    TRIAL :  cpu time   1727.6527: real time   1732.7391
    CORREC:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      0.3116: real time      0.3126
    --------------------------------------------
      LOOP:  cpu time   1729.3135: real time   1734.4038

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5473625E-01  (-0.4449551E-01)
 number of electron      12.0000000 magnetization      -0.0000043
 augmentation part       -0.0423311 magnetization       0.0000051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       839.12437196
  -Hartree energ DENC   =     -1051.02552112
  -exchange      EXHF   =        26.38810743
  -V(xc)+E(xc)   XCENC  =       -66.90738981
  PAW double counting   =     20022.95688703   -19942.16877440
  entropy T*S    EENTRO =        -0.00321030
  eigenvalues    EBANDS =       -54.02540026
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.64978941 eV

  energy without entropy =      -10.64657911  energy(sigma->0) =      -10.64871931
  exchange ACFDT corr.  =        -0.00243717  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5350: real time      0.5364
    SETDIJ:  cpu time      0.8076: real time      0.8090
    TRIAL :  cpu time   1727.1038: real time   1732.6808
    CORREC:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      0.3089: real time      0.3098
    --------------------------------------------
      LOOP:  cpu time   1728.7614: real time   1734.3421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3904719E-01  (-0.3007307E-01)
 number of electron      12.0000000 magnetization      -0.0000053
 augmentation part       -0.0310093 magnetization       0.0000054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       839.12437196
  -Hartree energ DENC   =     -1051.00742141
  -exchange      EXHF   =        26.38564398
  -V(xc)+E(xc)   XCENC  =       -66.91118113
  PAW double counting   =     28802.26615992   -28721.48555722
  entropy T*S    EENTRO =        -0.00328129
  eigenvalues    EBANDS =       -54.06868728
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.68883660 eV

  energy without entropy =      -10.68555532  energy(sigma->0) =      -10.68774284
  exchange ACFDT corr.  =        -0.00243791  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5355: real time      0.5369
    SETDIJ:  cpu time      0.8078: real time      0.8093
    TRIAL :  cpu time   1706.4138: real time   1711.4235
    CORREC:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      0.3109: real time      0.3118
    --------------------------------------------
      LOOP:  cpu time   1708.0743: real time   1713.0877

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2595230E-01  (-0.1862199E-01)
 number of electron      12.0000000 magnetization      -0.0000061
 augmentation part       -0.0216220 magnetization       0.0000044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       839.12437196
  -Hartree energ DENC   =     -1051.00146569
  -exchange      EXHF   =        26.38401910
  -V(xc)+E(xc)   XCENC  =       -66.91312299
  PAW double counting   =     39015.30516227   -38934.53020256
  entropy T*S    EENTRO =        -0.00333292
  eigenvalues    EBANDS =       -54.09131457
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.71478890 eV

  energy without entropy =      -10.71145598  energy(sigma->0) =      -10.71367793
  exchange ACFDT corr.  =        -0.00243798  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5354: real time      0.5368
    SETDIJ:  cpu time      0.8076: real time      0.8091
    TRIAL :  cpu time   1712.3032: real time   1717.2553
    CORREC:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      0.3090: real time      0.3099
    --------------------------------------------
      LOOP:  cpu time   1713.9614: real time   1718.9173

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1573981E-01  (-0.1039642E-01)
 number of electron      12.0000000 magnetization      -0.0000068
 augmentation part       -0.0144208 magnetization       0.0000028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       839.12437196
  -Hartree energ DENC   =     -1051.04149158
  -exchange      EXHF   =        26.38389007
  -V(xc)+E(xc)   XCENC  =       -66.91339932
  PAW double counting   =     49739.47646371   -49658.70535757
  entropy T*S    EENTRO =        -0.00336662
  eigenvalues    EBANDS =       -54.06271794
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.73052872 eV

  energy without entropy =      -10.72716210  energy(sigma->0) =      -10.72940651
  exchange ACFDT corr.  =        -0.00243352  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5362: real time      0.5376
    SETDIJ:  cpu time      0.8079: real time      0.8093
    TRIAL :  cpu time   1712.2035: real time   1717.1991
    CORREC:  cpu time      0.0063: real time      0.0063
    CHARGE:  cpu time      0.3052: real time      0.3061
    --------------------------------------------
      LOOP:  cpu time   1713.8593: real time   1718.8587

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8571938E-02  (-0.5207529E-02)
 number of electron      12.0000000 magnetization      -0.0000073
 augmentation part       -0.0093065 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       839.12437196
  -Hartree energ DENC   =     -1051.09380252
  -exchange      EXHF   =        26.38438530
  -V(xc)+E(xc)   XCENC  =       -66.91324116
  PAW double counting   =     59802.68030161   -59721.91212410
  entropy T*S    EENTRO =        -0.00338540
  eigenvalues    EBANDS =       -54.01667001
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.73910065 eV

  energy without entropy =      -10.73571525  energy(sigma->0) =      -10.73797219
  exchange ACFDT corr.  =        -0.00242874  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5350: real time      0.5363
    SETDIJ:  cpu time      0.8092: real time      0.8107
    TRIAL :  cpu time   1706.6136: real time   1711.4986
    CORREC:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      0.3065: real time      0.3074
    --------------------------------------------
      LOOP:  cpu time   1708.2707: real time   1713.1594

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4173044E-02  (-0.2336120E-02)
 number of electron      12.0000000 magnetization      -0.0000076
 augmentation part       -0.0059241 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       839.12437196
  -Hartree energ DENC   =     -1051.12363904
  -exchange      EXHF   =        26.38472662
  -V(xc)+E(xc)   XCENC  =       -66.91348037
  PAW double counting   =     68264.39423479   -68183.62842632
  entropy T*S    EENTRO =        -0.00339382
  eigenvalues    EBANDS =       -53.98872082
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.74327370 eV

  energy without entropy =      -10.73987988  energy(sigma->0) =      -10.74214243
  exchange ACFDT corr.  =        -0.00242288  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5357: real time      0.5370
    SETDIJ:  cpu time      0.8082: real time      0.8096
    TRIAL :  cpu time   1707.8585: real time   1712.8064
    CORREC:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      0.3068: real time      0.3076
    --------------------------------------------
      LOOP:  cpu time   1709.5151: real time   1714.4667

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1803898E-02  (-0.9300616E-03)
 number of electron      12.0000000 magnetization      -0.0000079
 augmentation part       -0.0038412 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       839.12437196
  -Hartree energ DENC   =     -1051.13047020
  -exchange      EXHF   =        26.38482003
  -V(xc)+E(xc)   XCENC  =       -66.91415191
  PAW double counting   =     74677.04529271   -74596.28166814
  entropy T*S    EENTRO =        -0.00339562
  eigenvalues    EBANDS =       -53.98092310
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.74507760 eV

  energy without entropy =      -10.74168198  energy(sigma->0) =      -10.74394572
  exchange ACFDT corr.  =        -0.00241611  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5342: real time      0.5355
    SETDIJ:  cpu time      0.8073: real time      0.8087
    TRIAL :  cpu time   1711.9271: real time   1716.8568
    CORREC:  cpu time      0.0061: real time      0.0061
    CHARGE:  cpu time      0.3083: real time      0.3092
    --------------------------------------------
      LOOP:  cpu time   1713.5833: real time   1718.5167

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6893922E-03  (-0.3459644E-03)
 number of electron      12.0000000 magnetization      -0.0000081
 augmentation part       -0.0026641 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       839.12437196
  -Hartree energ DENC   =     -1051.13153880
  -exchange      EXHF   =        26.38489240
  -V(xc)+E(xc)   XCENC  =       -66.91487552
  PAW double counting   =     79043.64207362   -78962.88023068
  entropy T*S    EENTRO =        -0.00339322
  eigenvalues    EBANDS =       -53.97810923
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.74576699 eV

  energy without entropy =      -10.74237377  energy(sigma->0) =      -10.74463591
  exchange ACFDT corr.  =        -0.00240932  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5359: real time      0.5373
    SETDIJ:  cpu time      0.8072: real time      0.8086
    TRIAL :  cpu time   1706.6108: real time   1711.5277
    CORREC:  cpu time      0.0061: real time      0.0061
    CHARGE:  cpu time      0.3100: real time      0.3109
    --------------------------------------------
      LOOP:  cpu time   1708.2704: real time   1713.1909

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2506349E-03  (-0.1434034E-03)
 number of electron      12.0000000 magnetization      -0.0000082
 augmentation part       -0.0020776 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       839.12437196
  -Hartree energ DENC   =     -1051.13591686
  -exchange      EXHF   =        26.38507609
  -V(xc)+E(xc)   XCENC  =       -66.91537647
  PAW double counting   =     81680.79931705   -81600.03861923
  entropy T*S    EENTRO =        -0.00338828
  eigenvalues    EBANDS =       -53.97252182
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.74601762 eV

  energy without entropy =      -10.74262934  energy(sigma->0) =      -10.74488820
  exchange ACFDT corr.  =        -0.00240288  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5350: real time      0.5364
    SETDIJ:  cpu time      0.8072: real time      0.8088
    TRIAL :  cpu time   1710.5974: real time   1715.4351
    CORREC:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      0.3086: real time      0.3095
    --------------------------------------------
      LOOP:  cpu time   1712.2544: real time   1717.0959

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1081757E-03  (-0.8021864E-04)
 number of electron      12.0000000 magnetization      -0.0000082
 augmentation part       -0.0018492 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       839.12437196
  -Hartree energ DENC   =     -1051.14160937
  -exchange      EXHF   =        26.38533966
  -V(xc)+E(xc)   XCENC  =       -66.91564132
  PAW double counting   =     83058.71389064   -82977.95372765
  entropy T*S    EENTRO =        -0.00338194
  eigenvalues    EBANDS =       -53.96640631
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.74612580 eV

  energy without entropy =      -10.74274386  energy(sigma->0) =      -10.74499849
  exchange ACFDT corr.  =        -0.00240706  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5354: real time      0.5367
    SETDIJ:  cpu time      0.8073: real time      0.8088
    TRIAL :  cpu time   1709.2043: real time   1714.1747
    CORREC:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      0.3099: real time      0.3108
    --------------------------------------------
      LOOP:  cpu time   1710.8631: real time   1715.8372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6631282E-04  (-0.5626378E-04)
 number of electron      12.0000000 magnetization      -0.0000082
 augmentation part       -0.0018196 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       839.12437196
  -Hartree energ DENC   =     -1051.14578189
  -exchange      EXHF   =        26.38562436
  -V(xc)+E(xc)   XCENC  =       -66.91575890
  PAW double counting   =     83632.34897811   -83551.58911960
  entropy T*S    EENTRO =        -0.00337499
  eigenvalues    EBANDS =       -53.96216908
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.74619211 eV

  energy without entropy =      -10.74281712  energy(sigma->0) =      -10.74506711
  exchange ACFDT corr.  =        -0.00239947  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5339: real time      0.5352
    SETDIJ:  cpu time      0.8076: real time      0.8090
    TRIAL :  cpu time   1708.1531: real time   1713.1072
    CORREC:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      0.3050: real time      0.3059
    --------------------------------------------
      LOOP:  cpu time   1709.8059: real time   1714.7637

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4977512E-04  (-0.4166225E-04)
 number of electron      12.0000000 magnetization      -0.0000081
 augmentation part       -0.0018869 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       839.12437196
  -Hartree energ DENC   =     -1051.14859183
  -exchange      EXHF   =        26.38589696
  -V(xc)+E(xc)   XCENC  =       -66.91581095
  PAW double counting   =     83751.29789211   -83670.53814579
  entropy T*S    EENTRO =        -0.00336797
  eigenvalues    EBANDS =       -53.95952423
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.74624189 eV

  energy without entropy =      -10.74287392  energy(sigma->0) =      -10.74511923
  exchange ACFDT corr.  =        -0.00239276  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5337: real time      0.5351
    SETDIJ:  cpu time      0.8074: real time      0.8088
    TRIAL :  cpu time   1710.7557: real time   1715.6613
    CORREC:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      0.3043: real time      0.3052
    --------------------------------------------
      LOOP:  cpu time   1712.4074: real time   1717.3167

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3795372E-04  (-0.3004405E-04)
 number of electron      12.0000000 magnetization      -0.0000079
 augmentation part       -0.0019917 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       839.12437196
  -Hartree energ DENC   =     -1051.15106218
  -exchange      EXHF   =        26.38614315
  -V(xc)+E(xc)   XCENC  =       -66.91584028
  PAW double counting   =     83646.15450381   -83565.39481975
  entropy T*S    EENTRO =        -0.00336118
  eigenvalues    EBANDS =       -53.95725346
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.74627984 eV

  energy without entropy =      -10.74291866  energy(sigma->0) =      -10.74515945
  exchange ACFDT corr.  =        -0.00238686  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5337: real time      0.5351
    SETDIJ:  cpu time      0.8074: real time      0.8088
    TRIAL :  cpu time   1711.1922: real time   1716.1436
    CORREC:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      0.3038: real time      0.3048
    --------------------------------------------
      LOOP:  cpu time   1712.8435: real time   1717.7986

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2772393E-04  (-0.2074052E-04)
 number of electron      12.0000000 magnetization      -0.0000078
 augmentation part       -0.0021003 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       839.12437196
  -Hartree energ DENC   =     -1051.15340232
  -exchange      EXHF   =        26.38635748
  -V(xc)+E(xc)   XCENC  =       -66.91586130
  PAW double counting   =     83451.69383213   -83370.93415116
  entropy T*S    EENTRO =        -0.00335484
  eigenvalues    EBANDS =       -53.95513804
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.74630756 eV

  energy without entropy =      -10.74295273  energy(sigma->0) =      -10.74518928
  exchange ACFDT corr.  =        -0.00238170  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5336: real time      0.5349
    SETDIJ:  cpu time      0.8070: real time      0.8085
    TRIAL :  cpu time   1714.1666: real time   1719.1757
    CORREC:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      0.3065: real time      0.3074
    --------------------------------------------
      LOOP:  cpu time   1715.8200: real time   1720.8328

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1932737E-04  (-0.1378592E-04)
 number of electron      12.0000000 magnetization      -0.0000076
 augmentation part       -0.0021958 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       839.12437196
  -Hartree energ DENC   =     -1051.15537658
  -exchange      EXHF   =        26.38653971
  -V(xc)+E(xc)   XCENC  =       -66.91587614
  PAW double counting   =     83242.83267908   -83162.07296319
  entropy T*S    EENTRO =        -0.00334903
  eigenvalues    EBANDS =       -53.95339177
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.74632689 eV

  energy without entropy =      -10.74297787  energy(sigma->0) =      -10.74521055
  exchange ACFDT corr.  =        -0.00237723  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5372: real time      0.5385
    SETDIJ:  cpu time      0.8071: real time      0.8086
    TRIAL :  cpu time   1707.5946: real time   1712.5368
    CORREC:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      0.3104: real time      0.3113
    --------------------------------------------
      LOOP:  cpu time   1709.2556: real time   1714.2016

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1298202E-04  (-0.9004243E-05)
 number of electron      12.0000000 magnetization      -0.0000074
 augmentation part       -0.0022720 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       839.12437196
  -Hartree energ DENC   =     -1051.15699529
  -exchange      EXHF   =        26.38669336
  -V(xc)+E(xc)   XCENC  =       -66.91588426
  PAW double counting   =     83057.57919890   -82976.81947872
  entropy T*S    EENTRO =        -0.00334377
  eigenvalues    EBANDS =       -53.95194168
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.74633987 eV

  energy without entropy =      -10.74299610  energy(sigma->0) =      -10.74522528
  exchange ACFDT corr.  =        -0.00237336  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5336: real time      0.5349
    SETDIJ:  cpu time      0.8071: real time      0.8085
    TRIAL :  cpu time   1704.2524: real time   1709.2236
    CORREC:  cpu time      0.0062: real time      0.0062
    EDDIAG:  cpu time   1704.9914: real time   1709.9390
    CHARGE:  cpu time      0.3130: real time      0.3139
    --------------------------------------------
      LOOP:  cpu time   3410.9040: real time   3420.8264

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8589189E-05  (-0.5963105E-05)
 number of electron      12.0000000 magnetization      -0.0000072
 augmentation part       -0.0023284 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       839.12437196
  -Hartree energ DENC   =     -1051.15844842
  -exchange      EXHF   =        26.38693541
  -V(xc)+E(xc)   XCENC  =       -66.91588675
  PAW double counting   =     82911.39809791   -82830.63837898
  entropy T*S    EENTRO =        -0.00333905
  eigenvalues    EBANDS =       -53.95062933
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.74634846 eV

  energy without entropy =      -10.74300941  energy(sigma->0) =      -10.74523544
  exchange ACFDT corr.  =        -0.00237001  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   2.3369


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.0643       2 -72.0814       3 -72.0280       4 -71.9851
 
 
 
 E-fermi :   0.9990     XC(G=0):  -3.7916     alpha+bet : -6.3116

 Fermi energy:         0.9989901082

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.8578      1.00000
      2     -11.9656      1.00000
      3      -9.2837      1.00000
      4      -6.9390      1.00000
      5      -3.4716      1.00000
      6       0.0747      1.00000
      7       3.1654     -0.00000
      8       4.2557     -0.00000
      9       5.0567     -0.00000
     10       6.6952      0.00000
     11       6.8793      0.00000
     12       9.6903      0.00000

 k-point     2 :       0.0500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.7828      1.00000
      2     -11.8904      1.00000
      3      -9.2073      1.00000
      4      -6.8611      1.00000
      5      -3.3943      1.00000
      6       0.1528      1.00000
      7       3.2301     -0.00000
      8       4.3186     -0.00000
      9       5.1179     -0.00000
     10       6.7549      0.00000
     11       6.9395      0.00000
     12       9.7670      0.00000

 k-point     3 :       0.0500    0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.7828      1.00000
      2     -11.8904      1.00000
      3      -9.2073      1.00000
      4      -6.8611      1.00000
      5      -3.3943      1.00000
      6       0.1528      1.00000
      7       3.2301     -0.00000
      8       4.3186     -0.00000
      9       5.1179     -0.00000
     10       6.7549      0.00000
     11       6.9395      0.00000
     12       9.7647      0.00000

 k-point     4 :       0.0000    0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.7828      1.00000
      2     -11.8904      1.00000
      3      -9.2073      1.00000
      4      -6.8611      1.00000
      5      -3.3943      1.00000
      6       0.1528      1.00000
      7       3.2301     -0.00000
      8       4.3186     -0.00000
      9       5.1179     -0.00000
     10       6.7549      0.00000
     11       6.9395      0.00000
     12       9.7650      0.00000

 k-point     5 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.5578      1.00000
      2     -11.6648      1.00000
      3      -8.9782      1.00000
      4      -6.6278      1.00000
      5      -3.1629      1.00000
      6       0.3842      1.00005
      7       3.4226     -0.00000
      8       4.5066     -0.00000
      9       5.2999     -0.00000
     10       6.9309      0.00000
     11       7.1173      0.00000
     12      10.0655      0.00000

 k-point     6 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.5578      1.00000
      2     -11.6648      1.00000
      3      -8.9782      1.00000
      4      -6.6278      1.00000
      5      -3.1629      1.00000
      6       0.3842      1.00005
      7       3.4226     -0.00000
      8       4.5066     -0.00000
      9       5.2999     -0.00000
     10       6.9309      0.00000
     11       7.1173      0.00000
     12      10.0655      0.00000

 k-point     7 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.5578      1.00000
      2     -11.6648      1.00000
      3      -8.9782      1.00000
      4      -6.6278      1.00000
      5      -3.1629      1.00000
      6       0.3842      1.00005
      7       3.4226     -0.00000
      8       4.5066     -0.00000
      9       5.2999     -0.00000
     10       6.9309      0.00000
     11       7.1173      0.00000
     12      10.0655      0.00000

 k-point     8 :       0.1500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.1828      1.00000
      2     -11.2888      1.00000
      3      -8.5964      1.00000
      4      -6.2399      1.00000
      5      -2.7789      1.00000
      6       0.7604      1.03544
      7       3.7355     -0.00000
      8       4.8170     -0.00000
      9       5.5939     -0.00000
     10       7.1844      0.00000
     11       7.3876      0.00000
     12       8.3212      0.00000

 k-point     9 :       0.1500    0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.1828      1.00000
      2     -11.2888      1.00000
      3      -8.5964      1.00000
      4      -6.2399      1.00000
      5      -2.7789      1.00000
      6       0.7604      1.03544
      7       3.7355     -0.00000
      8       4.8170     -0.00000
      9       5.5939     -0.00000
     10       7.1844      0.00000
     11       7.3876      0.00000
     12       8.3212      0.00000

 k-point    10 :       0.0000    0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.1828      1.00000
      2     -11.2888      1.00000
      3      -8.5964      1.00000
      4      -6.2399      1.00000
      5      -2.7789      1.00000
      6       0.7604      1.03544
      7       3.7355     -0.00000
      8       4.8170     -0.00000
      9       5.5939     -0.00000
     10       7.1844      0.00000
     11       7.3876      0.00000
     12       8.3212      0.00000

 k-point    11 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6576      1.00000
      2     -10.7621      1.00000
      3      -8.0618      1.00000
      4      -5.6986      1.00000
      5      -2.2455      1.00000
      6       1.2663     -0.03430
      7       4.1325     -0.00000
      8       5.2276     -0.00000
      9       5.8158     -0.00000
     10       6.3597     -0.00000
     11       6.7910      0.00000
     12       8.1728      0.00000

 k-point    12 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.6576      1.00000
      2     -10.7621      1.00000
      3      -8.0618      1.00000
      4      -5.6986      1.00000
      5      -2.2455      1.00000
      6       1.2663     -0.03430
      7       4.1325     -0.00000
      8       5.2276     -0.00000
      9       5.8158     -0.00000
     10       6.3597     -0.00000
     11       6.7910      0.00000
     12       8.1731      0.00000

 k-point    13 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.6576      1.00000
      2     -10.7621      1.00000
      3      -8.0618      1.00000
      4      -5.6986      1.00000
      5      -2.2455      1.00000
      6       1.2663     -0.03430
      7       4.1325     -0.00000
      8       5.2276     -0.00000
      9       5.8158     -0.00000
     10       6.3597     -0.00000
     11       6.7910      0.00000
     12       8.1730      0.00000

 k-point    14 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9820      1.00000
      2     -10.0845      1.00000
      3      -7.3744      1.00000
      4      -5.0061      1.00000
      5      -1.5696      1.00000
      6       1.8610     -0.00000
      7       3.8058     -0.00000
      8       4.7492     -0.00000
      9       5.0012     -0.00000
     10       5.8511     -0.00000
     11       6.6644      0.00000
     12       7.2255      0.00000

 k-point    15 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.9820      1.00000
      2     -10.0845      1.00000
      3      -7.3744      1.00000
      4      -5.0061      1.00000
      5      -1.5696      1.00000
      6       1.8610     -0.00000
      7       3.8058     -0.00000
      8       4.7492     -0.00000
      9       5.0012     -0.00000
     10       5.8511     -0.00000
     11       6.7488      0.00000
     12       7.1965      0.00000

 k-point    16 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.9820      1.00000
      2     -10.0845      1.00000
      3      -7.3744      1.00000
      4      -5.0061      1.00000
      5      -1.5696      1.00000
      6       1.8610     -0.00000
      7       3.8058     -0.00000
      8       4.7492     -0.00000
      9       5.0012     -0.00000
     10       5.8511     -0.00000
     11       6.6377      0.00000
     12       7.2302      0.00000

 k-point    17 :       0.3000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1554      1.00000
      2      -9.2555      1.00000
      3      -6.5346      1.00000
      4      -4.1679      1.00000
      5      -0.7775      1.00000
      6       1.7400     -0.00000
      7       2.5790     -0.00000
      8       3.1053     -0.00000
      9       5.2449     -0.00000
     10       5.6244     -0.00000
     11       6.5246      0.00000
     12       8.5050      0.00000

 k-point    18 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.1554      1.00000
      2      -9.2555      1.00000
      3      -6.5346      1.00000
      4      -4.1679      1.00000
      5      -0.7775      1.00000
      6       1.7400     -0.00000
      7       2.5790     -0.00000
      8       3.1053     -0.00000
      9       5.2449     -0.00000
     10       5.6244     -0.00000
     11       6.5248      0.00000
     12       8.4871      0.00000

 k-point    19 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.1554      1.00000
      2      -9.2555      1.00000
      3      -6.5346      1.00000
      4      -4.1679      1.00000
      5      -0.7775      1.00000
      6       1.7400     -0.00000
      7       2.5790     -0.00000
      8       3.1053     -0.00000
      9       5.2449     -0.00000
     10       5.6244     -0.00000
     11       6.5240      0.00000
     12       8.5598      0.00000

 k-point    20 :       0.3500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1773      1.00000
      2      -8.2746      1.00000
      3      -5.5445      1.00000
      4      -3.2048      1.00000
      5      -0.3799      1.00000
      6       0.4186      1.00015
      7       0.9732      0.61675
      8       3.4809     -0.00000
      9       3.6780     -0.00000
     10       5.5852     -0.00000
     11       6.3644     -0.00000
     12       8.6771      0.00000

 k-point    21 :       0.3500    0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.1773      1.00000
      2      -8.2746      1.00000
      3      -5.5445      1.00000
      4      -3.2048      1.00000
      5      -0.3799      1.00000
      6       0.4186      1.00015
      7       0.9732      0.61670
      8       3.4809     -0.00000
      9       3.6780     -0.00000
     10       5.5852     -0.00000
     11       6.3644     -0.00000
     12       8.7133      0.00000

 k-point    22 :       0.0000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.1773      1.00000
      2      -8.2746      1.00000
      3      -5.5445      1.00000
      4      -3.2048      1.00000
      5      -0.3799      1.00000
      6       0.4186      1.00015
      7       0.9732      0.61674
      8       3.4809     -0.00000
      9       3.6780     -0.00000
     10       5.5852     -0.00000
     11       6.3644     -0.00000
     12       8.7162      0.00000

 k-point    23 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0469      1.00000
      2      -7.1418      1.00000
      3      -4.4157      1.00000
      4      -2.3866      1.00000
      5      -1.8214      1.00000
      6      -0.8241      1.00000
      7       1.3368     -0.01932
      8       1.8456     -0.00000
      9       3.8687     -0.00000
     10       4.6940     -0.00000
     11       6.8111      0.00000
     12       8.3862      0.00000

 k-point    24 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.0469      1.00000
      2      -7.1418      1.00000
      3      -4.4157      1.00000
      4      -2.3866      1.00000
      5      -1.8214      1.00000
      6      -0.8241      1.00000
      7       1.3368     -0.01932
      8       1.8456     -0.00000
      9       3.8687     -0.00000
     10       4.6940     -0.00000
     11       6.8111      0.00000
     12       8.4059      0.00000

 k-point    25 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.0469      1.00000
      2      -7.1418      1.00000
      3      -4.4157      1.00000
      4      -2.3866      1.00000
      5      -1.8214      1.00000
      6      -0.8241      1.00000
      7       1.3368     -0.01932
      8       1.8456     -0.00000
      9       3.8687     -0.00000
     10       4.6940     -0.00000
     11       6.8111      0.00000
     12       8.3842      0.00000

 k-point    26 :       0.4500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.7653      1.00000
      2      -5.8610      1.00000
      3      -3.7815      1.00000
      4      -3.2615      1.00000
      5      -2.7082      1.00000
      6      -0.6213      1.00000
      7       0.1321      1.00000
      8       2.3161     -0.00000
      9       2.6554     -0.00000
     10       5.2900     -0.00000
     11       5.8252     -0.00000
     12       8.2412      0.00000

 k-point    27 :       0.4500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.7653      1.00000
      2      -5.8610      1.00000
      3      -3.7815      1.00000
      4      -3.2615      1.00000
      5      -2.7082      1.00000
      6      -0.6213      1.00000
      7       0.1321      1.00000
      8       2.3161     -0.00000
      9       2.6554     -0.00000
     10       5.2900     -0.00000
     11       5.8252     -0.00000
     12       8.2412      0.00000

 k-point    28 :       0.0000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.7653      1.00000
      2      -5.8610      1.00000
      3      -3.7815      1.00000
      4      -3.2615      1.00000
      5      -2.7082      1.00000
      6      -0.6213      1.00000
      7       0.1321      1.00000
      8       2.3161     -0.00000
      9       2.6554     -0.00000
     10       5.2900     -0.00000
     11       5.8252     -0.00000
     12       8.2412      0.00000

 k-point    29 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4296      1.00000
      2      -5.2378      1.00000
      3      -4.4995      1.00000
      4      -4.3752      1.00000
      5      -2.0088      1.00000
      6      -1.1814      1.00000
      7       0.6694      1.02106
      8       1.0137      0.44422
      9       3.7399     -0.00000
     10       4.1629     -0.00000
     11       6.6641      0.00000
     12       7.2451      0.00000

 k-point    30 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4296      1.00000
      2      -5.2378      1.00000
      3      -4.4995      1.00000
      4      -4.3752      1.00000
      5      -2.0088      1.00000
      6      -1.1814      1.00000
      7       0.6694      1.02106
      8       1.0137      0.44425
      9       3.7399     -0.00000
     10       4.1629     -0.00000
     11       6.6641      0.00000
     12       7.2451      0.00000

 k-point    31 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4296      1.00000
      2      -5.2378      1.00000
      3      -4.4995      1.00000
      4      -4.3752      1.00000
      5      -2.0088      1.00000
      6      -1.1814      1.00000
      7       0.6694      1.02106
      8       1.0137      0.44420
      9       3.7399     -0.00000
     10       4.1629     -0.00000
     11       6.6641      0.00000
     12       7.7805      0.00000

 k-point    32 :       0.1000    0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.6328      1.00000
      2     -11.7400      1.00000
      3      -9.0546      1.00000
      4      -6.7055      1.00000
      5      -3.2399      1.00000
      6       0.3076      1.00001
      7       3.3587     -0.00000
      8       4.4440     -0.00000
      9       5.2396     -0.00000
     10       6.8731      0.00000
     11       7.0587      0.00000
     12      10.2151      0.00000

 k-point    33 :       0.0500    0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.6328      1.00000
      2     -11.7400      1.00000
      3      -9.0546      1.00000
      4      -6.7055      1.00000
      5      -3.2399      1.00000
      6       0.3076      1.00001
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      8       4.4440     -0.00000
      9       5.2396     -0.00000
     10       6.8731      0.00000
     11       7.0587      0.00000
     12      10.2473      0.00000

 k-point    34 :      -0.0500    0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.6328      1.00000
      2     -11.7400      1.00000
      3      -9.0546      1.00000
      4      -6.7055      1.00000
      5      -3.2399      1.00000
      6       0.3076      1.00001
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      8       4.4440     -0.00000
      9       5.2396     -0.00000
     10       6.8731      0.00000
     11       7.0587      0.00000
     12      10.2226      0.00000

 k-point    35 :       0.1500    0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.3328      1.00000
      2     -11.4392      1.00000
      3      -8.7491      1.00000
      4      -6.3949      1.00000
      5      -2.9322      1.00000
      6       0.6114      1.00914
      7       3.6121     -0.00000
      8       4.6935     -0.00000
      9       5.4791     -0.00000
     10       7.0996      0.00000
     11       7.2881      0.00000
     12       9.3337      0.00000

 k-point    36 :       0.1000    0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.3328      1.00000
      2     -11.4392      1.00000
      3      -8.7491      1.00000
      4      -6.3949      1.00000
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      9       5.4791     -0.00000
     10       7.0996      0.00000
     11       7.2881      0.00000
     12       9.3337      0.00000

 k-point    37 :      -0.0500    0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.3328      1.00000
      2     -11.4392      1.00000
      3      -8.7491      1.00000
      4      -6.3949      1.00000
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      6       0.6114      1.00914
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      9       5.4791     -0.00000
     10       7.0996      0.00000
     11       7.2881      0.00000
     12       9.3336      0.00000

 k-point    38 :       0.1000   -0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.3328      1.00000
      2     -11.4392      1.00000
      3      -8.7491      1.00000
      4      -6.3949      1.00000
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      6       0.6114      1.00914
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      9       5.4791     -0.00000
     10       7.0996      0.00000
     11       7.2881      0.00000
     12       9.3336      0.00000

 k-point    39 :      -0.0500   -0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.3328      1.00000
      2     -11.4392      1.00000
      3      -8.7491      1.00000
      4      -6.3949      1.00000
      5      -2.9322      1.00000
      6       0.6114      1.00914
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      8       4.6935     -0.00000
      9       5.4791     -0.00000
     10       7.0996      0.00000
     11       7.2881      0.00000
     12       9.3336      0.00000

 k-point    40 :      -0.1500   -0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.3328      1.00000
      2     -11.4392      1.00000
      3      -8.7491      1.00000
      4      -6.3949      1.00000
      5      -2.9322      1.00000
      6       0.6114      1.00914
      7       3.6121     -0.00000
      8       4.6935     -0.00000
      9       5.4791     -0.00000
     10       7.0996      0.00000
     11       7.2881      0.00000
     12       9.3336      0.00000

 k-point    41 :       0.2000    0.0500    0.0000
  band No.  band energies     occupation 
      1     -11.8827      1.00000
      2     -10.9878      1.00000
      3      -8.2909      1.00000
      4      -5.9303      1.00000
      5      -2.4734      1.00000
      6       1.0531      0.29497
      7       3.9756     -0.00000
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      9       5.8087     -0.00000
     10       7.0803      0.00000
     11       7.5564      0.00000
     12       7.6682      0.00000

 k-point    42 :       0.1500    0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.8827      1.00000
      2     -10.9878      1.00000
      3      -8.2909      1.00000
      4      -5.9303      1.00000
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      6       1.0531      0.29497
      7       3.9756     -0.00000
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      9       5.8087     -0.00000
     10       7.0803      0.00000
     11       7.5564      0.00000
     12       7.6682      0.00000

 k-point    43 :      -0.0500    0.1500    0.0000
  band No.  band energies     occupation 
      1     -11.8827      1.00000
      2     -10.9878      1.00000
      3      -8.2909      1.00000
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      6       1.0531      0.29497
      7       3.9756     -0.00000
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      9       5.8087     -0.00000
     10       7.0803      0.00000
     11       7.5564      0.00000
     12       7.6682      0.00000

 k-point    44 :       0.1500   -0.0500    0.0000
  band No.  band energies     occupation 
      1     -11.8827      1.00000
      2     -10.9878      1.00000
      3      -8.2909      1.00000
      4      -5.9303      1.00000
      5      -2.4734      1.00000
      6       1.0531      0.29497
      7       3.9756     -0.00000
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      9       5.8087     -0.00000
     10       7.0803      0.00000
     11       7.5564      0.00000
     12       7.6682      0.00000

 k-point    45 :      -0.0500   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.8827      1.00000
      2     -10.9878      1.00000
      3      -8.2909      1.00000
      4      -5.9303      1.00000
      5      -2.4734      1.00000
      6       1.0531      0.29497
      7       3.9756     -0.00000
      8       5.0612     -0.00000
      9       5.8087     -0.00000
     10       7.0803      0.00000
     11       7.5564      0.00000
     12       7.6682      0.00000

 k-point    46 :      -0.2000   -0.1500    0.0000
  band No.  band energies     occupation 
      1     -11.8827      1.00000
      2     -10.9878      1.00000
      3      -8.2909      1.00000
      4      -5.9303      1.00000
      5      -2.4734      1.00000
      6       1.0531      0.29497
      7       3.9756     -0.00000
      8       5.0612     -0.00000
      9       5.8087     -0.00000
     10       7.0803      0.00000
     11       7.5564      0.00000
     12       7.6682      0.00000

 k-point    47 :       0.2500    0.0500    0.0000
  band No.  band energies     occupation 
      1     -11.2823      1.00000
      2     -10.3857      1.00000
      3      -7.6800      1.00000
      4      -5.3133      1.00000
      5      -1.8679      1.00000
      6       1.6111     -0.00007
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      8       5.1778     -0.00000
      9       5.5962     -0.00000
     10       5.8546     -0.00000
     11       6.4431     -0.00000
     12       8.2243      0.00000

 k-point    48 :       0.2000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.2823      1.00000
      2     -10.3857      1.00000
      3      -7.6800      1.00000
      4      -5.3133      1.00000
      5      -1.8679      1.00000
      6       1.6111     -0.00007
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      8       5.1778     -0.00000
      9       5.5962     -0.00000
     10       5.8546     -0.00000
     11       6.4431     -0.00000
     12       8.2243      0.00000

 k-point    49 :      -0.0500    0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.2823      1.00000
      2     -10.3857      1.00000
      3      -7.6800      1.00000
      4      -5.3133      1.00000
      5      -1.8679      1.00000
      6       1.6111     -0.00007
      7       4.2946     -0.00000
      8       5.1778     -0.00000
      9       5.5962     -0.00000
     10       5.8546     -0.00000
     11       6.4431     -0.00000
     12       8.2242      0.00000

 k-point    50 :       0.2000   -0.0500    0.0000
  band No.  band energies     occupation 
      1     -11.2823      1.00000
      2     -10.3857      1.00000
      3      -7.6800      1.00000
      4      -5.3133      1.00000
      5      -1.8679      1.00000
      6       1.6111     -0.00007
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      8       5.1778     -0.00000
      9       5.5962     -0.00000
     10       5.8546     -0.00000
     11       6.4431     -0.00000
     12       8.2243      0.00000

 k-point    51 :      -0.0500   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.2823      1.00000
      2     -10.3857      1.00000
      3      -7.6800      1.00000
      4      -5.3133      1.00000
      5      -1.8679      1.00000
      6       1.6111     -0.00007
      7       4.2946     -0.00000
      8       5.1778     -0.00000
      9       5.5962     -0.00000
     10       5.8546     -0.00000
     11       6.4431     -0.00000
     12       8.2243      0.00000

 k-point    52 :      -0.2500   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.2823      1.00000
      2     -10.3857      1.00000
      3      -7.6800      1.00000
      4      -5.3133      1.00000
      5      -1.8679      1.00000
      6       1.6111     -0.00007
      7       4.2946     -0.00000
      8       5.1778     -0.00000
      9       5.5962     -0.00000
     10       5.8546     -0.00000
     11       6.4431     -0.00000
     12       8.2243      0.00000

 k-point    53 :       0.3000    0.0500    0.0000
  band No.  band energies     occupation 
      1     -10.5313      1.00000
      2      -9.6324      1.00000
      3      -6.9162      1.00000
      4      -4.5472      1.00000
      5      -1.1284      1.00000
      6       2.1441     -0.00000
      7       3.0693     -0.00000
      8       3.8730     -0.00000
      9       5.2423     -0.00000
     10       6.1949     -0.00000
     11       6.3132     -0.00000
     12       7.6879      0.00000

 k-point    54 :       0.2500    0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.5313      1.00000
      2      -9.6324      1.00000
      3      -6.9162      1.00000
      4      -4.5472      1.00000
      5      -1.1284      1.00000
      6       2.1441     -0.00000
      7       3.0693     -0.00000
      8       3.8730     -0.00000
      9       5.2423     -0.00000
     10       6.1949     -0.00000
     11       6.3132     -0.00000
     12       7.6941      0.00000

 k-point    55 :      -0.0500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.5313      1.00000
      2      -9.6324      1.00000
      3      -6.9162      1.00000
      4      -4.5472      1.00000
      5      -1.1284      1.00000
      6       2.1441     -0.00000
      7       3.0693     -0.00000
      8       3.8730     -0.00000
      9       5.2423     -0.00000
     10       6.1949     -0.00000
     11       6.3132     -0.00000
     12       7.6744      0.00000

 k-point    56 :       0.2500   -0.0500    0.0000
  band No.  band energies     occupation 
      1     -10.5313      1.00000
      2      -9.6324      1.00000
      3      -6.9162      1.00000
      4      -4.5472      1.00000
      5      -1.1284      1.00000
      6       2.1441     -0.00000
      7       3.0693     -0.00000
      8       3.8730     -0.00000
      9       5.2423     -0.00000
     10       6.1949     -0.00000
     11       6.3132     -0.00000
     12       7.6767      0.00000

 k-point    57 :      -0.0500   -0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.5313      1.00000
      2      -9.6324      1.00000
      3      -6.9162      1.00000
      4      -4.5472      1.00000
      5      -1.1284      1.00000
      6       2.1441     -0.00000
      7       3.0693     -0.00000
      8       3.8730     -0.00000
      9       5.2423     -0.00000
     10       6.1949     -0.00000
     11       6.3132     -0.00000
     12       7.6779      0.00000

 k-point    58 :      -0.3000   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.5313      1.00000
      2      -9.6324      1.00000
      3      -6.9162      1.00000
      4      -4.5472      1.00000
      5      -1.1284      1.00000
      6       2.1441     -0.00000
      7       3.0693     -0.00000
      8       3.8730     -0.00000
      9       5.2423     -0.00000
     10       6.1949     -0.00000
     11       6.3132     -0.00000
     12       7.6739      0.00000

 k-point    59 :       0.3500    0.0500    0.0000
  band No.  band energies     occupation 
      1      -9.6289      1.00000
      2      -8.7275      1.00000
      3      -6.0009      1.00000
      4      -3.6423      1.00000
      5      -0.3363      1.00000
      6       0.9872      0.55617
      7       1.8541     -0.00000
      8       3.3156     -0.00000
      9       4.4299     -0.00000
     10       5.9474     -0.00000
     11       6.4582     -0.00000
     12       6.9353      0.00000

 k-point    60 :       0.3000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.6289      1.00000
      2      -8.7275      1.00000
      3      -6.0009      1.00000
      4      -3.6423      1.00000
      5      -0.3363      1.00000
      6       0.9872      0.55614
      7       1.8541     -0.00000
      8       3.3156     -0.00000
      9       4.4299     -0.00000
     10       5.9474     -0.00000
     11       6.4582     -0.00000
     12       6.9353      0.00000

 k-point    61 :      -0.0500    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.6289      1.00000
      2      -8.7275      1.00000
      3      -6.0009      1.00000
      4      -3.6423      1.00000
      5      -0.3363      1.00000
      6       0.9872      0.55616
      7       1.8541     -0.00000
      8       3.3156     -0.00000
      9       4.4299     -0.00000
     10       5.9474     -0.00000
     11       6.4582     -0.00000
     12       6.9353      0.00000

 k-point    62 :       0.3000   -0.0500    0.0000
  band No.  band energies     occupation 
      1      -9.6289      1.00000
      2      -8.7275      1.00000
      3      -6.0009      1.00000
      4      -3.6423      1.00000
      5      -0.3363      1.00000
      6       0.9872      0.55617
      7       1.8541     -0.00000
      8       3.3156     -0.00000
      9       4.4299     -0.00000
     10       5.9474     -0.00000
     11       6.4582     -0.00000
     12       6.9353      0.00000

 k-point    63 :      -0.0500   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.6289      1.00000
      2      -8.7275      1.00000
      3      -6.0009      1.00000
      4      -3.6423      1.00000
      5      -0.3363      1.00000
      6       0.9872      0.55616
      7       1.8541     -0.00000
      8       3.3156     -0.00000
      9       4.4299     -0.00000
     10       5.9474     -0.00000
     11       6.4582     -0.00000
     12       6.9353      0.00000

 k-point    64 :      -0.3500   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.6289      1.00000
      2      -8.7275      1.00000
      3      -6.0009      1.00000
      4      -3.6423      1.00000
      5      -0.3363      1.00000
      6       0.9872      0.55614
      7       1.8541     -0.00000
      8       3.3156     -0.00000
      9       4.4299     -0.00000
     10       5.9474     -0.00000
     11       6.4582     -0.00000
     12       6.9353      0.00000

 k-point    65 :       0.4000    0.0500    0.0000
  band No.  band energies     occupation 
      1      -8.5746      1.00000
      2      -7.6704      1.00000
      3      -4.9388      1.00000
      4      -2.6539      1.00000
      5      -1.0448      1.00000
      6      -0.0305      1.00000
      7       0.9885      0.55479
      8       2.6655     -0.00000
      9       4.1244     -0.00000
     10       4.8355     -0.00000
     11       6.7049      0.00000
     12       7.2867      0.00000

 k-point    66 :       0.3500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.5746      1.00000
      2      -7.6704      1.00000
      3      -4.9388      1.00000
      4      -2.6539      1.00000
      5      -1.0448      1.00000
      6      -0.0305      1.00000
      7       0.9885      0.55473
      8       2.6655     -0.00000
      9       4.1244     -0.00000
     10       4.8355     -0.00000
     11       6.7049      0.00000
     12       7.2869      0.00000

 k-point    67 :      -0.0500    0.3500    0.0000
  band No.  band energies     occupation 
      1      -8.5746      1.00000
      2      -7.6704      1.00000
      3      -4.9388      1.00000
      4      -2.6539      1.00000
      5      -1.0448      1.00000
      6      -0.0305      1.00000
      7       0.9885      0.55475
      8       2.6655     -0.00000
      9       4.1244     -0.00000
     10       4.8355     -0.00000
     11       6.7049      0.00000
     12       7.2886      0.00000

 k-point    68 :       0.3500   -0.0500    0.0000
  band No.  band energies     occupation 
      1      -8.5746      1.00000
      2      -7.6704      1.00000
      3      -4.9388      1.00000
      4      -2.6539      1.00000
      5      -1.0448      1.00000
      6      -0.0305      1.00000
      7       0.9885      0.55478
      8       2.6655     -0.00000
      9       4.1244     -0.00000
     10       4.8355     -0.00000
     11       6.7049      0.00000
     12       7.2869      0.00000

 k-point    69 :      -0.0500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.5746      1.00000
      2      -7.6704      1.00000
      3      -4.9388      1.00000
      4      -2.6539      1.00000
      5      -1.0448      1.00000
      6      -0.0305      1.00000
      7       0.9885      0.55477
      8       2.6655     -0.00000
      9       4.1244     -0.00000
     10       4.8355     -0.00000
     11       6.7049      0.00000
     12       7.2869      0.00000

 k-point    70 :      -0.4000   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -8.5746      1.00000
      2      -7.6704      1.00000
      3      -4.9388      1.00000
      4      -2.6539      1.00000
      5      -1.0448      1.00000
      6      -0.0305      1.00000
      7       0.9885      0.55471
      8       2.6655     -0.00000
      9       4.1244     -0.00000
     10       4.8355     -0.00000
     11       6.7049      0.00000
     12       7.2888      0.00000

 k-point    71 :       0.4500    0.0500    0.0000
  band No.  band energies     occupation 
      1      -7.3681      1.00000
      2      -6.4626      1.00000
      3      -3.7663      1.00000
      4      -2.8761      1.00000
      5      -2.0953      1.00000
      6      -0.9791      1.00000
      7       0.9095      0.84167
      8       2.1092     -0.00000
      9       3.1438     -0.00000
     10       5.1879     -0.00000
     11       6.1404     -0.00000
     12       6.9784      0.00000

 k-point    72 :       0.4000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -7.3681      1.00000
      2      -6.4626      1.00000
      3      -3.7663      1.00000
      4      -2.8761      1.00000
      5      -2.0953      1.00000
      6      -0.9791      1.00000
      7       0.9095      0.84166
      8       2.1092     -0.00000
      9       3.1438     -0.00000
     10       5.1879     -0.00000
     11       6.1404     -0.00000
     12       6.9784      0.00000

 k-point    73 :      -0.0500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3681      1.00000
      2      -6.4626      1.00000
      3      -3.7663      1.00000
      4      -2.8761      1.00000
      5      -2.0953      1.00000
      6      -0.9791      1.00000
      7       0.9095      0.84167
      8       2.1092     -0.00000
      9       3.1438     -0.00000
     10       5.1879     -0.00000
     11       6.1404     -0.00000
     12       6.9784      0.00000

 k-point    74 :       0.4000   -0.0500    0.0000
  band No.  band energies     occupation 
      1      -7.3681      1.00000
      2      -6.4626      1.00000
      3      -3.7663      1.00000
      4      -2.8761      1.00000
      5      -2.0953      1.00000
      6      -0.9791      1.00000
      7       0.9095      0.84167
      8       2.1092     -0.00000
      9       3.1438     -0.00000
     10       5.1879     -0.00000
     11       6.1404     -0.00000
     12       6.9784      0.00000

 k-point    75 :      -0.0500   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -7.3681      1.00000
      2      -6.4626      1.00000
      3      -3.7663      1.00000
      4      -2.8761      1.00000
      5      -2.0953      1.00000
      6      -0.9791      1.00000
      7       0.9095      0.84167
      8       2.1092     -0.00000
      9       3.1438     -0.00000
     10       5.1879     -0.00000
     11       6.1404     -0.00000
     12       6.9784      0.00000

 k-point    76 :      -0.4500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3681      1.00000
      2      -6.4626      1.00000
      3      -3.7663      1.00000
      4      -2.8761      1.00000
      5      -2.0953      1.00000
      6      -0.9791      1.00000
      7       0.9095      0.84166
      8       2.1092     -0.00000
      9       3.1438     -0.00000
     10       5.1879     -0.00000
     11       6.1404     -0.00000
     12       6.9784      0.00000

 k-point    77 :       0.5000    0.0500    0.0000
  band No.  band energies     occupation 
      1      -6.0144      1.00000
      2      -5.1158      1.00000
      3      -4.4961      1.00000
      4      -3.6502      1.00000
      5      -2.3465      1.00000
      6      -0.7118      1.00000
      7       0.2182      1.00000
      8       1.6302     -0.00004
      9       3.3058     -0.00000
     10       4.7030     -0.00000
     11       6.2584     -0.00000
     12       6.8565      0.00000

 k-point    78 :       0.4500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0144      1.00000
      2      -5.1158      1.00000
      3      -4.4961      1.00000
      4      -3.6502      1.00000
      5      -2.3465      1.00000
      6      -0.7118      1.00000
      7       0.2182      1.00000
      8       1.6302     -0.00004
      9       3.3058     -0.00000
     10       4.7030     -0.00000
     11       6.2584     -0.00000
     12       6.8565      0.00000

 k-point    79 :      -0.0500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.0144      1.00000
      2      -5.1158      1.00000
      3      -4.4961      1.00000
      4      -3.6502      1.00000
      5      -2.3465      1.00000
      6      -0.7118      1.00000
      7       0.2182      1.00000
      8       1.6302     -0.00004
      9       3.3058     -0.00000
     10       4.7030     -0.00000
     11       6.2584     -0.00000
     12       6.8565      0.00000

 k-point    80 :       0.4500   -0.0500    0.0000
  band No.  band energies     occupation 
      1      -6.0144      1.00000
      2      -5.1158      1.00000
      3      -4.4961      1.00000
      4      -3.6502      1.00000
      5      -2.3465      1.00000
      6      -0.7118      1.00000
      7       0.2182      1.00000
      8       1.6302     -0.00004
      9       3.3058     -0.00000
     10       4.7030     -0.00000
     11       6.2584     -0.00000
     12       6.8565      0.00000

 k-point    81 :      -0.0500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0144      1.00000
      2      -5.1158      1.00000
      3      -4.4961      1.00000
      4      -3.6502      1.00000
      5      -2.3465      1.00000
      6      -0.7118      1.00000
      7       0.2182      1.00000
      8       1.6302     -0.00004
      9       3.3058     -0.00000
     10       4.7030     -0.00000
     11       6.2584     -0.00000
     12       6.8565      0.00000

 k-point    82 :       0.5000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.0144      1.00000
      2      -5.1158      1.00000
      3      -4.4961      1.00000
      4      -3.6502      1.00000
      5      -2.3465      1.00000
      6      -0.7118      1.00000
      7       0.2182      1.00000
      8       1.6302     -0.00004
      9       3.3058     -0.00000
     10       4.7030     -0.00000
     11       6.2584     -0.00000
     12       6.8565      0.00000

 k-point    83 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.9577      1.00000
      2     -11.0631      1.00000
      3      -8.3673      1.00000
      4      -6.0076      1.00000
      5      -2.5495      1.00000
      6       0.9810      0.59211
      7       3.9193     -0.00000
      8       5.0020     -0.00000
      9       5.7661     -0.00000
     10       7.3357      0.00000
     11       7.5275      0.00000
     12       8.4481      0.00000

 k-point    84 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.9577      1.00000
      2     -11.0631      1.00000
      3      -8.3673      1.00000
      4      -6.0076      1.00000
      5      -2.5495      1.00000
      6       0.9810      0.59211
      7       3.9193     -0.00000
      8       5.0020     -0.00000
      9       5.7661     -0.00000
     10       7.3357      0.00000
     11       7.5275      0.00000
     12       8.4481      0.00000

 k-point    85 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.9577      1.00000
      2     -11.0631      1.00000
      3      -8.3673      1.00000
      4      -6.0076      1.00000
      5      -2.5495      1.00000
      6       0.9810      0.59212
      7       3.9193     -0.00000
      8       5.0020     -0.00000
      9       5.7661     -0.00000
     10       7.3358      0.00000
     11       7.5275      0.00000
     12       8.4483      0.00000

 k-point    86 :       0.2500    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.4324      1.00000
      2     -10.5363      1.00000
      3      -7.8327      1.00000
      4      -5.4671      1.00000
      5      -2.0180      1.00000
      6       1.4785     -0.00196
      7       4.3062     -0.00000
      8       5.4092     -0.00000
      9       5.9840     -0.00000
     10       6.5244      0.00000
     11       6.9707      0.00000
     12       7.9143      0.00000

 k-point    87 :       0.1500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.4324      1.00000
      2     -10.5363      1.00000
      3      -7.8327      1.00000
      4      -5.4671      1.00000
      5      -2.0180      1.00000
      6       1.4785     -0.00196
      7       4.3062     -0.00000
      8       5.4092     -0.00000
      9       5.9840     -0.00000
     10       6.5244      0.00000
     11       6.9707      0.00000
     12       7.9143      0.00000

 k-point    88 :      -0.1000    0.1500    0.0000
  band No.  band energies     occupation 
      1     -11.4324      1.00000
      2     -10.5363      1.00000
      3      -7.8327      1.00000
      4      -5.4671      1.00000
      5      -2.0180      1.00000
      6       1.4785     -0.00196
      7       4.3062     -0.00000
      8       5.4092     -0.00000
      9       5.9840     -0.00000
     10       6.5244      0.00000
     11       6.9707      0.00000
     12       7.9143      0.00000

 k-point    89 :       0.1500   -0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.4324      1.00000
      2     -10.5363      1.00000
      3      -7.8327      1.00000
      4      -5.4671      1.00000
      5      -2.0180      1.00000
      6       1.4785     -0.00196
      7       4.3062     -0.00000
      8       5.4092     -0.00000
      9       5.9840     -0.00000
     10       6.5244      0.00000
     11       6.9707      0.00000
     12       7.9143      0.00000

 k-point    90 :      -0.1000   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.4324      1.00000
      2     -10.5363      1.00000
      3      -7.8327      1.00000
      4      -5.4671      1.00000
      5      -2.0180      1.00000
      6       1.4785     -0.00196
      7       4.3062     -0.00000
      8       5.4092     -0.00000
      9       5.9840     -0.00000
     10       6.5244      0.00000
     11       6.9707      0.00000
     12       7.9143      0.00000

 k-point    91 :      -0.2500   -0.1500    0.0000
  band No.  band energies     occupation 
      1     -11.4324      1.00000
      2     -10.5363      1.00000
      3      -7.8327      1.00000
      4      -5.4671      1.00000
      5      -2.0180      1.00000
      6       1.4785     -0.00196
      7       4.3062     -0.00000
      8       5.4092     -0.00000
      9       5.9840     -0.00000
     10       6.5244      0.00000
     11       6.9707      0.00000
     12       7.9143      0.00000

 k-point    92 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.7566      1.00000
      2      -9.8585      1.00000
      3      -7.1453      1.00000
      4      -4.7759      1.00000
      5      -1.3452      1.00000
      6       2.0641     -0.00000
      7       3.9956     -0.00000
      8       4.9342     -0.00000
      9       5.1592     -0.00000
     10       6.0116     -0.00000
     11       6.9139      0.00000
     12       7.1603      0.00000

 k-point    93 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.7566      1.00000
      2      -9.8585      1.00000
      3      -7.1453      1.00000
      4      -4.7759      1.00000
      5      -1.3452      1.00000
      6       2.0641     -0.00000
      7       3.9956     -0.00000
      8       4.9342     -0.00000
      9       5.1592     -0.00000
     10       6.0116     -0.00000
     11       6.9139      0.00000
     12       7.1603      0.00000

 k-point    94 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.7566      1.00000
      2      -9.8585      1.00000
      3      -7.1453      1.00000
      4      -4.7759      1.00000
      5      -1.3452      1.00000
      6       2.0641     -0.00000
      7       3.9956     -0.00000
      8       4.9342     -0.00000
      9       5.1592     -0.00000
     10       6.0116     -0.00000
     11       6.9139      0.00000
     12       7.1603      0.00000

 k-point    95 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.7566      1.00000
      2      -9.8585      1.00000
      3      -7.1453      1.00000
      4      -4.7759      1.00000
      5      -1.3452      1.00000
      6       2.0641     -0.00000
      7       3.9956     -0.00000
      8       4.9342     -0.00000
      9       5.1592     -0.00000
     10       6.0116     -0.00000
     11       6.9139      0.00000
     12       7.1603      0.00000

 k-point    96 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.7566      1.00000
      2      -9.8585      1.00000
      3      -7.1453      1.00000
      4      -4.7759      1.00000
      5      -1.3452      1.00000
      6       2.0641     -0.00000
      7       3.9956     -0.00000
      8       4.9342     -0.00000
      9       5.1592     -0.00000
     10       6.0116     -0.00000
     11       6.9139      0.00000
     12       7.1603      0.00000

 k-point    97 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.7566      1.00000
      2      -9.8585      1.00000
      3      -7.1453      1.00000
      4      -4.7759      1.00000
      5      -1.3452      1.00000
      6       2.0641     -0.00000
      7       3.9956     -0.00000
      8       4.9342     -0.00000
      9       5.1592     -0.00000
     10       6.0116     -0.00000
     11       6.9139      0.00000
     12       7.1603      0.00000

 k-point    98 :       0.3500    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9299      1.00000
      2      -9.0292      1.00000
      3      -6.3057      1.00000
      4      -3.9399      1.00000
      5      -0.5577      1.00000
      6       1.9507     -0.00000
      7       2.7767     -0.00000
      8       3.2895     -0.00000
      9       5.3920     -0.00000
     10       5.6163     -0.00000
     11       6.2968     -0.00000
     12       6.9152      0.00000

 k-point    99 :       0.2500    0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.9299      1.00000
      2      -9.0292      1.00000
      3      -6.3057      1.00000
      4      -3.9399      1.00000
      5      -0.5577      1.00000
      6       1.9507     -0.00000
      7       2.7767     -0.00000
      8       3.2895     -0.00000
      9       5.3920     -0.00000
     10       5.6163     -0.00000
     11       6.2968     -0.00000
     12       6.9152      0.00000

 k-point   100 :      -0.1000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9299      1.00000
      2      -9.0292      1.00000
      3      -6.3057      1.00000
      4      -3.9399      1.00000
      5      -0.5577      1.00000
      6       1.9507     -0.00000
      7       2.7767     -0.00000
      8       3.2895     -0.00000
      9       5.3920     -0.00000
     10       5.6163     -0.00000
     11       6.2968     -0.00000
     12       6.9152      0.00000

 k-point   101 :       0.2500   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9299      1.00000
      2      -9.0292      1.00000
      3      -6.3057      1.00000
      4      -3.9399      1.00000
      5      -0.5577      1.00000
      6       1.9507     -0.00000
      7       2.7767     -0.00000
      8       3.2895     -0.00000
      9       5.3920     -0.00000
     10       5.6163     -0.00000
     11       6.2968     -0.00000
     12       6.9152      0.00000

 k-point   102 :      -0.1000   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.9299      1.00000
      2      -9.0292      1.00000
      3      -6.3057      1.00000
      4      -3.9399      1.00000
      5      -0.5577      1.00000
      6       1.9507     -0.00000
      7       2.7767     -0.00000
      8       3.2895     -0.00000
      9       5.3920     -0.00000
     10       5.6163     -0.00000
     11       6.2968     -0.00000
     12       6.9152      0.00000

 k-point   103 :      -0.3500   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9299      1.00000
      2      -9.0292      1.00000
      3      -6.3057      1.00000
      4      -3.9399      1.00000
      5      -0.5577      1.00000
      6       1.9507     -0.00000
      7       2.7767     -0.00000
      8       3.2895     -0.00000
      9       5.3920     -0.00000
     10       5.6163     -0.00000
     11       6.2968     -0.00000
     12       6.9152      0.00000

 k-point   104 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.9513      1.00000
      2      -8.0480      1.00000
      3      -5.3164      1.00000
      4      -2.9807      1.00000
      5      -0.1630      1.00000
      6       0.6337      1.01318
      7       1.1845     -0.01425
      8       3.6641     -0.00000
      9       3.8203     -0.00000
     10       5.4377     -0.00000
     11       5.8440     -0.00000
     12       6.6650      0.00000

 k-point   105 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.9513      1.00000
      2      -8.0480      1.00000
      3      -5.3164      1.00000
      4      -2.9807      1.00000
      5      -0.1630      1.00000
      6       0.6337      1.01318
      7       1.1845     -0.01426
      8       3.6641     -0.00000
      9       3.8203     -0.00000
     10       5.4377     -0.00000
     11       5.8440     -0.00000
     12       6.6650      0.00000

 k-point   106 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.9513      1.00000
      2      -8.0480      1.00000
      3      -5.3164      1.00000
      4      -2.9807      1.00000
      5      -0.1630      1.00000
      6       0.6337      1.01318
      7       1.1845     -0.01426
      8       3.6641     -0.00000
      9       3.8203     -0.00000
     10       5.4377     -0.00000
     11       5.8440     -0.00000
     12       6.6650      0.00000

 k-point   107 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.9513      1.00000
      2      -8.0480      1.00000
      3      -5.3164      1.00000
      4      -2.9807      1.00000
      5      -0.1630      1.00000
      6       0.6337      1.01318
      7       1.1845     -0.01425
      8       3.6641     -0.00000
      9       3.8203     -0.00000
     10       5.4377     -0.00000
     11       5.8440     -0.00000
     12       6.6650      0.00000

 k-point   108 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.9513      1.00000
      2      -8.0480      1.00000
      3      -5.3164      1.00000
      4      -2.9807      1.00000
      5      -0.1630      1.00000
      6       0.6337      1.01318
      7       1.1845     -0.01426
      8       3.6641     -0.00000
      9       3.8203     -0.00000
     10       5.4377     -0.00000
     11       5.8440     -0.00000
     12       6.6650      0.00000

 k-point   109 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.9513      1.00000
      2      -8.0480      1.00000
      3      -5.3164      1.00000
      4      -2.9807      1.00000
      5      -0.1630      1.00000
      6       0.6337      1.01318
      7       1.1845     -0.01426
      8       3.6641     -0.00000
      9       3.8203     -0.00000
     10       5.4377     -0.00000
     11       5.8440     -0.00000
     12       6.6650      0.00000

 k-point   110 :       0.4500    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.8205      1.00000
      2      -6.9151      1.00000
      3      -4.1895      1.00000
      4      -2.1700      1.00000
      5      -1.5978      1.00000
      6      -0.6016      1.00000
      7       1.5335     -0.00054
      8       2.0494     -0.00000
      9       3.9686     -0.00000
     10       4.7614     -0.00000
     11       5.4931     -0.00000
     12       6.3717     -0.00000

 k-point   111 :       0.3500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -7.8205      1.00000
      2      -6.9151      1.00000
      3      -4.1895      1.00000
      4      -2.1700      1.00000
      5      -1.5978      1.00000
      6      -0.6016      1.00000
      7       1.5335     -0.00054
      8       2.0494     -0.00000
      9       3.9686     -0.00000
     10       4.7614     -0.00000
     11       5.4931     -0.00000
     12       6.3717     -0.00000

 k-point   112 :      -0.1000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -7.8205      1.00000
      2      -6.9151      1.00000
      3      -4.1895      1.00000
      4      -2.1700      1.00000
      5      -1.5978      1.00000
      6      -0.6016      1.00000
      7       1.5335     -0.00054
      8       2.0494     -0.00000
      9       3.9686     -0.00000
     10       4.7614     -0.00000
     11       5.4931     -0.00000
     12       6.3717     -0.00000

 k-point   113 :       0.3500   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.8205      1.00000
      2      -6.9151      1.00000
      3      -4.1895      1.00000
      4      -2.1700      1.00000
      5      -1.5978      1.00000
      6      -0.6016      1.00000
      7       1.5335     -0.00054
      8       2.0494     -0.00000
      9       3.9686     -0.00000
     10       4.7614     -0.00000
     11       5.4931     -0.00000
     12       6.3717     -0.00000

 k-point   114 :      -0.1000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -7.8205      1.00000
      2      -6.9151      1.00000
      3      -4.1895      1.00000
      4      -2.1700      1.00000
      5      -1.5978      1.00000
      6      -0.6016      1.00000
      7       1.5335     -0.00054
      8       2.0494     -0.00000
      9       3.9686     -0.00000
     10       4.7614     -0.00000
     11       5.4931     -0.00000
     12       6.3717     -0.00000

 k-point   115 :      -0.4500   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -7.8205      1.00000
      2      -6.9151      1.00000
      3      -4.1895      1.00000
      4      -2.1700      1.00000
      5      -1.5978      1.00000
      6      -0.6016      1.00000
      7       1.5335     -0.00054
      8       2.0494     -0.00000
      9       3.9686     -0.00000
     10       4.7614     -0.00000
     11       5.4931     -0.00000
     12       6.3717     -0.00000

 k-point   116 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.5387      1.00000
      2      -5.6344      1.00000
      3      -3.5592      1.00000
      4      -3.0388      1.00000
      5      -2.4829      1.00000
      6      -0.4043      1.00000
      7       0.3386      1.00002
      8       2.4840     -0.00000
      9       2.8372     -0.00000
     10       5.0527     -0.00000
     11       5.4352     -0.00000
     12       6.0126     -0.00000

 k-point   117 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.5387      1.00000
      2      -5.6344      1.00000
      3      -3.5592      1.00000
      4      -3.0388      1.00000
      5      -2.4829      1.00000
      6      -0.4043      1.00000
      7       0.3386      1.00002
      8       2.4840     -0.00000
      9       2.8372     -0.00000
     10       5.0527     -0.00000
     11       5.4352     -0.00000
     12       6.0126     -0.00000

 k-point   118 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5387      1.00000
      2      -5.6344      1.00000
      3      -3.5592      1.00000
      4      -3.0388      1.00000
      5      -2.4829      1.00000
      6      -0.4043      1.00000
      7       0.3386      1.00002
      8       2.4840     -0.00000
      9       2.8372     -0.00000
     10       5.0527     -0.00000
     11       5.4352     -0.00000
     12       6.0126     -0.00000

 k-point   119 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.5387      1.00000
      2      -5.6344      1.00000
      3      -3.5592      1.00000
      4      -3.0388      1.00000
      5      -2.4829      1.00000
      6      -0.4043      1.00000
      7       0.3386      1.00002
      8       2.4840     -0.00000
      9       2.8372     -0.00000
     10       5.0527     -0.00000
     11       5.4352     -0.00000
     12       6.0126     -0.00000

 k-point   120 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.5387      1.00000
      2      -5.6344      1.00000
      3      -3.5592      1.00000
      4      -3.0388      1.00000
      5      -2.4829      1.00000
      6      -0.4043      1.00000
      7       0.3386      1.00002
      8       2.4840     -0.00000
      9       2.8372     -0.00000
     10       5.0527     -0.00000
     11       5.4352     -0.00000
     12       6.0126     -0.00000

 k-point   121 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5387      1.00000
      2      -5.6344      1.00000
      3      -3.5592      1.00000
      4      -3.0388      1.00000
      5      -2.4829      1.00000
      6      -0.4043      1.00000
      7       0.3386      1.00002
      8       2.4840     -0.00000
      9       2.8372     -0.00000
     10       5.0527     -0.00000
     11       5.4352     -0.00000
     12       6.0126     -0.00000

 k-point   122 :      -0.4500    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.2033      1.00000
      2      -5.0116      1.00000
      3      -4.2723      1.00000
      4      -4.1533      1.00000
      5      -1.7896      1.00000
      6      -0.9581      1.00000
      7       0.8613      0.95461
      8       1.2097     -0.02921
      9       3.8516     -0.00000
     10       4.3497     -0.00000
     11       5.1631     -0.00000
     12       5.9758     -0.00000

 k-point   123 :       0.4500   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.2033      1.00000
      2      -5.0116      1.00000
      3      -4.2723      1.00000
      4      -4.1533      1.00000
      5      -1.7896      1.00000
      6      -0.9581      1.00000
      7       0.8613      0.95459
      8       1.2097     -0.02921
      9       3.8516     -0.00000
     10       4.3497     -0.00000
     11       5.1631     -0.00000
     12       5.9758     -0.00000

 k-point   124 :      -0.1000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.2033      1.00000
      2      -5.0116      1.00000
      3      -4.2723      1.00000
      4      -4.1533      1.00000
      5      -1.7896      1.00000
      6      -0.9581      1.00000
      7       0.8613      0.95461
      8       1.2097     -0.02921
      9       3.8516     -0.00000
     10       4.3497     -0.00000
     11       5.1631     -0.00000
     12       5.9758     -0.00000

 k-point   125 :       0.3000    0.1500    0.0000
  band No.  band energies     occupation 
      1     -10.8318      1.00000
      2      -9.9339      1.00000
      3      -7.2217      1.00000
      4      -4.8523      1.00000
      5      -1.4182      1.00000
      6       2.0148     -0.00000
      7       4.5397     -0.00000
      8       5.4251     -0.00000
      9       5.6456     -0.00000
     10       5.9756     -0.00000
     11       6.2225     -0.00000
     12       6.2367     -0.00000

 k-point   126 :       0.1500    0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.8318      1.00000
      2      -9.9339      1.00000
      3      -7.2217      1.00000
      4      -4.8523      1.00000
      5      -1.4182      1.00000
      6       2.0148     -0.00000
      7       4.5397     -0.00000
      8       5.4251     -0.00000
      9       5.6456     -0.00000
     10       5.9756     -0.00000
     11       6.2225     -0.00000
     12       6.2367     -0.00000

 k-point   127 :      -0.1500    0.1500    0.0000
  band No.  band energies     occupation 
      1     -10.8318      1.00000
      2      -9.9339      1.00000
      3      -7.2217      1.00000
      4      -4.8523      1.00000
      5      -1.4182      1.00000
      6       2.0148     -0.00000
      7       4.5397     -0.00000
      8       5.4251     -0.00000
      9       5.6456     -0.00000
     10       5.9756     -0.00000
     11       6.2225     -0.00000
     12       6.2367     -0.00000

 k-point   128 :       0.3500    0.1500    0.0000
  band No.  band energies     occupation 
      1     -10.0803      1.00000
      2      -9.1801      1.00000
      3      -6.4582      1.00000
      4      -4.0900      1.00000
      5      -0.6877      1.00000
      6       2.5313     -0.00000
      7       3.4313     -0.00000
      8       4.2408     -0.00000
      9       4.6840     -0.00000
     10       5.4793     -0.00000
     11       5.7783     -0.00000
     12       6.7180      0.00000

 k-point   129 :       0.2000    0.3500    0.0000
  band No.  band energies     occupation 
      1     -10.0803      1.00000
      2      -9.1801      1.00000
      3      -6.4582      1.00000
      4      -4.0900      1.00000
      5      -0.6877      1.00000
      6       2.5313     -0.00000
      7       3.4313     -0.00000
      8       4.2408     -0.00000
      9       4.6840     -0.00000
     10       5.4793     -0.00000
     11       5.7783     -0.00000
     12       6.7180      0.00000

 k-point   130 :      -0.1500    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0803      1.00000
      2      -9.1801      1.00000
      3      -6.4582      1.00000
      4      -4.0900      1.00000
      5      -0.6877      1.00000
      6       2.5313     -0.00000
      7       3.4313     -0.00000
      8       4.2408     -0.00000
      9       4.6840     -0.00000
     10       5.4793     -0.00000
     11       5.7783     -0.00000
     12       6.7180      0.00000

 k-point   131 :       0.2000   -0.1500    0.0000
  band No.  band energies     occupation 
      1     -10.0803      1.00000
      2      -9.1801      1.00000
      3      -6.4582      1.00000
      4      -4.0900      1.00000
      5      -0.6877      1.00000
      6       2.5313     -0.00000
      7       3.4313     -0.00000
      8       4.2408     -0.00000
      9       4.6840     -0.00000
     10       5.4793     -0.00000
     11       5.7783     -0.00000
     12       6.7180      0.00000

 k-point   132 :      -0.1500   -0.3500    0.0000
  band No.  band energies     occupation 
      1     -10.0803      1.00000
      2      -9.1801      1.00000
      3      -6.4582      1.00000
      4      -4.0900      1.00000
      5      -0.6877      1.00000
      6       2.5313     -0.00000
      7       3.4313     -0.00000
      8       4.2408     -0.00000
      9       4.6840     -0.00000
     10       5.4793     -0.00000
     11       5.7783     -0.00000
     12       6.7180      0.00000

 k-point   133 :      -0.3500   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0803      1.00000
      2      -9.1801      1.00000
      3      -6.4582      1.00000
      4      -4.0900      1.00000
      5      -0.6877      1.00000
      6       2.5313     -0.00000
      7       3.4313     -0.00000
      8       4.2408     -0.00000
      9       4.6840     -0.00000
     10       5.4793     -0.00000
     11       5.7783     -0.00000
     12       6.7180      0.00000

 k-point   134 :       0.4000    0.1500    0.0000
  band No.  band energies     occupation 
      1      -9.1773      1.00000
      2      -8.2745      1.00000
      3      -5.5438      1.00000
      4      -3.1916      1.00000
      5       0.0904      1.00000
      6       1.4124     -0.00658
      7       2.2654     -0.00000
      8       3.4978     -0.00000
      9       4.2891     -0.00000
     10       4.6408     -0.00000
     11       5.2611     -0.00000
     12       6.3810     -0.00000

 k-point   135 :       0.2500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.1773      1.00000
      2      -8.2745      1.00000
      3      -5.5438      1.00000
      4      -3.1916      1.00000
      5       0.0904      1.00000
      6       1.4124     -0.00658
      7       2.2654     -0.00000
      8       3.4978     -0.00000
      9       4.2891     -0.00000
     10       4.6408     -0.00000
     11       5.2611     -0.00000
     12       6.3810     -0.00000

 k-point   136 :      -0.1500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1773      1.00000
      2      -8.2745      1.00000
      3      -5.5438      1.00000
      4      -3.1916      1.00000
      5       0.0904      1.00000
      6       1.4124     -0.00658
      7       2.2654     -0.00000
      8       3.4978     -0.00000
      9       4.2891     -0.00000
     10       4.6408     -0.00000
     11       5.2611     -0.00000
     12       6.3810     -0.00000

 k-point   137 :       0.2500   -0.1500    0.0000
  band No.  band energies     occupation 
      1      -9.1773      1.00000
      2      -8.2745      1.00000
      3      -5.5438      1.00000
      4      -3.1916      1.00000
      5       0.0904      1.00000
      6       1.4124     -0.00658
      7       2.2654     -0.00000
      8       3.4978     -0.00000
      9       4.2891     -0.00000
     10       4.6408     -0.00000
     11       5.2611     -0.00000
     12       6.3810     -0.00000

 k-point   138 :      -0.1500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.1773      1.00000
      2      -8.2745      1.00000
      3      -5.5438      1.00000
      4      -3.1916      1.00000
      5       0.0904      1.00000
      6       1.4124     -0.00658
      7       2.2654     -0.00000
      8       3.4978     -0.00000
      9       4.2891     -0.00000
     10       4.6408     -0.00000
     11       5.2611     -0.00000
     12       6.3810     -0.00000

 k-point   139 :      -0.4000   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1773      1.00000
      2      -8.2745      1.00000
      3      -5.5438      1.00000
      4      -3.1916      1.00000
      5       0.0904      1.00000
      6       1.4124     -0.00658
      7       2.2654     -0.00000
      8       3.4978     -0.00000
      9       4.2891     -0.00000
     10       4.6408     -0.00000
     11       5.2611     -0.00000
     12       6.3810     -0.00000

 k-point   140 :       0.4500    0.1500    0.0000
  band No.  band energies     occupation 
      1      -8.1221      1.00000
      2      -7.2170      1.00000
      3      -4.4846      1.00000
      4      -2.2156      1.00000
      5      -0.6054      1.00000
      6       0.4013      1.00010
      7       1.3836     -0.01053
      8       3.0075     -0.00000
      9       3.5948     -0.00000
     10       4.3786     -0.00000
     11       4.8512     -0.00000
     12       5.5787     -0.00000

 k-point   141 :       0.3000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.1221      1.00000
      2      -7.2170      1.00000
      3      -4.4846      1.00000
      4      -2.2156      1.00000
      5      -0.6054      1.00000
      6       0.4013      1.00010
      7       1.3836     -0.01052
      8       3.0075     -0.00000
      9       3.5948     -0.00000
     10       4.3786     -0.00000
     11       4.8512     -0.00000
     12       5.5787     -0.00000

 k-point   142 :      -0.1500    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1221      1.00000
      2      -7.2170      1.00000
      3      -4.4846      1.00000
      4      -2.2156      1.00000
      5      -0.6054      1.00000
      6       0.4013      1.00010
      7       1.3836     -0.01052
      8       3.0075     -0.00000
      9       3.5948     -0.00000
     10       4.3786     -0.00000
     11       4.8512     -0.00000
     12       5.5787     -0.00000

 k-point   143 :       0.3000   -0.1500    0.0000
  band No.  band energies     occupation 
      1      -8.1221      1.00000
      2      -7.2170      1.00000
      3      -4.4846      1.00000
      4      -2.2156      1.00000
      5      -0.6054      1.00000
      6       0.4013      1.00010
      7       1.3836     -0.01052
      8       3.0075     -0.00000
      9       3.5948     -0.00000
     10       4.3786     -0.00000
     11       4.8512     -0.00000
     12       5.5787     -0.00000

 k-point   144 :      -0.1500   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.1221      1.00000
      2      -7.2170      1.00000
      3      -4.4846      1.00000
      4      -2.2156      1.00000
      5      -0.6054      1.00000
      6       0.4013      1.00010
      7       1.3836     -0.01052
      8       3.0075     -0.00000
      9       3.5948     -0.00000
     10       4.3786     -0.00000
     11       4.8512     -0.00000
     12       5.5787     -0.00000

 k-point   145 :      -0.4500   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1221      1.00000
      2      -7.2170      1.00000
      3      -4.4846      1.00000
      4      -2.2156      1.00000
      5      -0.6054      1.00000
      6       0.4013      1.00010
      7       1.3836     -0.01052
      8       3.0075     -0.00000
      9       3.5948     -0.00000
     10       4.3786     -0.00000
     11       4.8512     -0.00000
     12       5.5787     -0.00000

 k-point   146 :       0.5000    0.1500    0.0000
  band No.  band energies     occupation 
      1      -6.9150      1.00000
      2      -6.0093      1.00000
      3      -3.3202      1.00000
      4      -2.4303      1.00000
      5      -1.6579      1.00000
      6      -0.5444      1.00000
      7       1.2928     -0.02922
      8       2.4491     -0.00000
      9       3.1387     -0.00000
     10       3.8214     -0.00000
     11       4.5651     -0.00000
     12       5.7548     -0.00000

 k-point   147 :       0.3500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.9150      1.00000
      2      -6.0093      1.00000
      3      -3.3202      1.00000
      4      -2.4303      1.00000
      5      -1.6579      1.00000
      6      -0.5444      1.00000
      7       1.2928     -0.02922
      8       2.4491     -0.00000
      9       3.1387     -0.00000
     10       3.8214     -0.00000
     11       4.5651     -0.00000
     12       5.7548     -0.00000

 k-point   148 :      -0.1500    0.3500    0.0000
  band No.  band energies     occupation 
      1      -6.9150      1.00000
      2      -6.0093      1.00000
      3      -3.3202      1.00000
      4      -2.4303      1.00000
      5      -1.6579      1.00000
      6      -0.5444      1.00000
      7       1.2928     -0.02922
      8       2.4491     -0.00000
      9       3.1387     -0.00000
     10       3.8214     -0.00000
     11       4.5651     -0.00000
     12       5.7548     -0.00000

 k-point   149 :       0.3500   -0.1500    0.0000
  band No.  band energies     occupation 
      1      -6.9150      1.00000
      2      -6.0093      1.00000
      3      -3.3202      1.00000
      4      -2.4303      1.00000
      5      -1.6579      1.00000
      6      -0.5444      1.00000
      7       1.2928     -0.02922
      8       2.4491     -0.00000
      9       3.1387     -0.00000
     10       3.8214     -0.00000
     11       4.5651     -0.00000
     12       5.7548     -0.00000

 k-point   150 :      -0.1500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.9150      1.00000
      2      -6.0093      1.00000
      3      -3.3202      1.00000
      4      -2.4303      1.00000
      5      -1.6579      1.00000
      6      -0.5444      1.00000
      7       1.2928     -0.02922
      8       2.4491     -0.00000
      9       3.1387     -0.00000
     10       3.8214     -0.00000
     11       4.5651     -0.00000
     12       5.7548     -0.00000

 k-point   151 :       0.5000   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -6.9150      1.00000
      2      -6.0093      1.00000
      3      -3.3202      1.00000
      4      -2.4303      1.00000
      5      -1.6579      1.00000
      6      -0.5444      1.00000
      7       1.2928     -0.02922
      8       2.4491     -0.00000
      9       3.1387     -0.00000
     10       3.8214     -0.00000
     11       4.5651     -0.00000
     12       5.7548     -0.00000

 k-point   152 :      -0.4500    0.1500    0.0000
  band No.  band energies     occupation 
      1      -5.5616      1.00000
      2      -4.6635      1.00000
      3      -4.0471      1.00000
      4      -3.2055      1.00000
      5      -1.9027      1.00000
      6      -0.2759      1.00000
      7       0.5934      1.00727
      8       1.9328     -0.00000
      9       3.1936     -0.00000
     10       3.9208     -0.00000
     11       4.3715     -0.00000
     12       5.1946     -0.00000

 k-point   153 :       0.4000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.5616      1.00000
      2      -4.6635      1.00000
      3      -4.0471      1.00000
      4      -3.2055      1.00000
      5      -1.9027      1.00000
      6      -0.2759      1.00000
      7       0.5934      1.00727
      8       1.9328     -0.00000
      9       3.1936     -0.00000
     10       3.9208     -0.00000
     11       4.3715     -0.00000
     12       5.1946     -0.00000

 k-point   154 :      -0.1500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.5616      1.00000
      2      -4.6635      1.00000
      3      -4.0471      1.00000
      4      -3.2055      1.00000
      5      -1.9027      1.00000
      6      -0.2759      1.00000
      7       0.5934      1.00727
      8       1.9328     -0.00000
      9       3.1936     -0.00000
     10       3.9208     -0.00000
     11       4.3715     -0.00000
     12       5.1946     -0.00000

 k-point   155 :       0.4000   -0.1500    0.0000
  band No.  band energies     occupation 
      1      -5.5616      1.00000
      2      -4.6635      1.00000
      3      -4.0471      1.00000
      4      -3.2055      1.00000
      5      -1.9027      1.00000
      6      -0.2759      1.00000
      7       0.5934      1.00727
      8       1.9328     -0.00000
      9       3.1936     -0.00000
     10       3.9208     -0.00000
     11       4.3715     -0.00000
     12       5.1946     -0.00000

 k-point   156 :      -0.1500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.5616      1.00000
      2      -4.6635      1.00000
      3      -4.0471      1.00000
      4      -3.2055      1.00000
      5      -1.9027      1.00000
      6      -0.2759      1.00000
      7       0.5934      1.00727
      8       1.9328     -0.00000
      9       3.1936     -0.00000
     10       3.9208     -0.00000
     11       4.3715     -0.00000
     12       5.1946     -0.00000

 k-point   157 :       0.4500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.5616      1.00000
      2      -4.6635      1.00000
      3      -4.0471      1.00000
      4      -3.2055      1.00000
      5      -1.9027      1.00000
      6      -0.2759      1.00000
      7       0.5934      1.00727
      8       1.9328     -0.00000
      9       3.1936     -0.00000
     10       3.9208     -0.00000
     11       4.3715     -0.00000
     12       5.1946     -0.00000

 k-point   158 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2526      1.00000
      2      -8.3500      1.00000
      3      -5.6198      1.00000
      4      -3.2633      1.00000
      5       0.0705      1.00000
      6       2.4929     -0.00000
      7       2.6643     -0.00000
      8       3.3980     -0.00000
      9       3.5620     -0.00000
     10       4.0938     -0.00000
     11       5.8364     -0.00000
     12       6.1593     -0.00000

 k-point   159 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.2526      1.00000
      2      -8.3500      1.00000
      3      -5.6198      1.00000
      4      -3.2633      1.00000
      5       0.0705      1.00000
      6       2.4929     -0.00000
      7       2.6643     -0.00000
      8       3.3980     -0.00000
      9       3.5620     -0.00000
     10       4.0938     -0.00000
     11       5.8364     -0.00000
     12       6.1593     -0.00000

 k-point   160 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2526      1.00000
      2      -8.3500      1.00000
      3      -5.6198      1.00000
      4      -3.2633      1.00000
      5       0.0705      1.00000
      6       2.4929     -0.00000
      7       2.6643     -0.00000
      8       3.3980     -0.00000
      9       3.5620     -0.00000
     10       4.0938     -0.00000
     11       5.8364     -0.00000
     12       6.1593     -0.00000

 k-point   161 :       0.4500    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.2729      1.00000
      2      -7.3681      1.00000
      3      -4.6338      1.00000
      4      -2.3215      1.00000
      5       0.4544      1.00040
      6       1.2176     -0.03187
      7       1.7734     -0.00000
      8       2.2651     -0.00000
      9       3.0390     -0.00000
     10       4.2542     -0.00000
     11       4.6817     -0.00000
     12       5.7441     -0.00000

 k-point   162 :       0.2500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.2729      1.00000
      2      -7.3681      1.00000
      3      -4.6338      1.00000
      4      -2.3215      1.00000
      5       0.4544      1.00040
      6       1.2176     -0.03187
      7       1.7734     -0.00000
      8       2.2651     -0.00000
      9       3.0390     -0.00000
     10       4.2542     -0.00000
     11       4.6817     -0.00000
     12       5.7441     -0.00000

 k-point   163 :      -0.2000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.2729      1.00000
      2      -7.3681      1.00000
      3      -4.6338      1.00000
      4      -2.3215      1.00000
      5       0.4544      1.00040
      6       1.2176     -0.03187
      7       1.7734     -0.00000
      8       2.2651     -0.00000
      9       3.0390     -0.00000
     10       4.2542     -0.00000
     11       4.6817     -0.00000
     12       5.7441     -0.00000

 k-point   164 :       0.2500   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.2729      1.00000
      2      -7.3681      1.00000
      3      -4.6338      1.00000
      4      -2.3215      1.00000
      5       0.4544      1.00040
      6       1.2176     -0.03187
      7       1.7734     -0.00000
      8       2.2651     -0.00000
      9       3.0390     -0.00000
     10       4.2542     -0.00000
     11       4.6817     -0.00000
     12       5.7441     -0.00000

 k-point   165 :      -0.2000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.2729      1.00000
      2      -7.3681      1.00000
      3      -4.6338      1.00000
      4      -2.3215      1.00000
      5       0.4544      1.00040
      6       1.2176     -0.03187
      7       1.7734     -0.00000
      8       2.2651     -0.00000
      9       3.0390     -0.00000
     10       4.2542     -0.00000
     11       4.6817     -0.00000
     12       5.7441     -0.00000

 k-point   166 :      -0.4500   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.2729      1.00000
      2      -7.3681      1.00000
      3      -4.6338      1.00000
      4      -2.3215      1.00000
      5       0.4544      1.00040
      6       1.2176     -0.03187
      7       1.7734     -0.00000
      8       2.2651     -0.00000
      9       3.0390     -0.00000
     10       4.2542     -0.00000
     11       4.6817     -0.00000
     12       5.7441     -0.00000

 k-point   167 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.1411      1.00000
      2      -6.2351      1.00000
      3      -3.5152      1.00000
      4      -1.5310      1.00000
      5      -0.9445      1.00000
      6       0.0401      1.00000
      7       1.5577     -0.00029
      8       2.2456     -0.00000
      9       2.6135     -0.00000
     10       3.0144     -0.00000
     11       4.7930     -0.00000
     12       5.5122     -0.00000

 k-point   168 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.1411      1.00000
      2      -6.2351      1.00000
      3      -3.5152      1.00000
      4      -1.5310      1.00000
      5      -0.9445      1.00000
      6       0.0401      1.00000
      7       1.5577     -0.00029
      8       2.2456     -0.00000
      9       2.6135     -0.00000
     10       3.0144     -0.00000
     11       4.7930     -0.00000
     12       5.5122     -0.00000

 k-point   169 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.1411      1.00000
      2      -6.2351      1.00000
      3      -3.5152      1.00000
      4      -1.5310      1.00000
      5      -0.9445      1.00000
      6       0.0401      1.00000
      7       1.5577     -0.00029
      8       2.2456     -0.00000
      9       2.6135     -0.00000
     10       3.0144     -0.00000
     11       4.7930     -0.00000
     12       5.5122     -0.00000

 k-point   170 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.1411      1.00000
      2      -6.2351      1.00000
      3      -3.5152      1.00000
      4      -1.5310      1.00000
      5      -0.9445      1.00000
      6       0.0401      1.00000
      7       1.5577     -0.00029
      8       2.2456     -0.00000
      9       2.6135     -0.00000
     10       3.0144     -0.00000
     11       4.7930     -0.00000
     12       5.5122     -0.00000

 k-point   171 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.1411      1.00000
      2      -6.2351      1.00000
      3      -3.5152      1.00000
      4      -1.5310      1.00000
      5      -0.9445      1.00000
      6       0.0401      1.00000
      7       1.5577     -0.00029
      8       2.2456     -0.00000
      9       2.6135     -0.00000
     10       3.0144     -0.00000
     11       4.7930     -0.00000
     12       5.5123     -0.00000

 k-point   172 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.1411      1.00000
      2      -6.2351      1.00000
      3      -3.5152      1.00000
      4      -1.5310      1.00000
      5      -0.9445      1.00000
      6       0.0401      1.00000
      7       1.5577     -0.00029
      8       2.2456     -0.00000
      9       2.6135     -0.00000
     10       3.0144     -0.00000
     11       4.7930     -0.00000
     12       5.5122     -0.00000

 k-point   173 :      -0.4500    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.8593      1.00000
      2      -4.9560      1.00000
      3      -2.8954      1.00000
      4      -2.3754      1.00000
      5      -1.8162      1.00000
      6       0.1816      1.00000
      7       0.8183      1.01306
      8       1.5916     -0.00012
      9       2.5035     -0.00000
     10       3.4987     -0.00000
     11       3.6120     -0.00000
     12       5.2741     -0.00000

 k-point   174 :       0.3500   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.8593      1.00000
      2      -4.9560      1.00000
      3      -2.8954      1.00000
      4      -2.3754      1.00000
      5      -1.8162      1.00000
      6       0.1816      1.00000
      7       0.8183      1.01305
      8       1.5916     -0.00012
      9       2.5035     -0.00000
     10       3.4987     -0.00000
     11       3.6120     -0.00000
     12       5.2741     -0.00000

 k-point   175 :      -0.2000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -5.8593      1.00000
      2      -4.9560      1.00000
      3      -2.8954      1.00000
      4      -2.3754      1.00000
      5      -1.8162      1.00000
      6       0.1816      1.00000
      7       0.8183      1.01306
      8       1.5916     -0.00012
      9       2.5035     -0.00000
     10       3.4987     -0.00000
     11       3.6120     -0.00000
     12       5.2741     -0.00000

 k-point   176 :       0.3500   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.8593      1.00000
      2      -4.9560      1.00000
      3      -2.8954      1.00000
      4      -2.3754      1.00000
      5      -1.8162      1.00000
      6       0.1816      1.00000
      7       0.8183      1.01306
      8       1.5916     -0.00012
      9       2.5035     -0.00000
     10       3.4987     -0.00000
     11       3.6120     -0.00000
     12       5.2741     -0.00000

 k-point   177 :      -0.2000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.8593      1.00000
      2      -4.9560      1.00000
      3      -2.8954      1.00000
      4      -2.3754      1.00000
      5      -1.8162      1.00000
      6       0.1816      1.00000
      7       0.8183      1.01306
      8       1.5916     -0.00012
      9       2.5035     -0.00000
     10       3.4987     -0.00000
     11       3.6120     -0.00000
     12       5.2741     -0.00000

 k-point   178 :       0.4500   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -5.8593      1.00000
      2      -4.9560      1.00000
      3      -2.8954      1.00000
      4      -2.3754      1.00000
      5      -1.8162      1.00000
      6       0.1816      1.00000
      7       0.8183      1.01305
      8       1.5916     -0.00012
      9       2.5035     -0.00000
     10       3.4987     -0.00000
     11       3.6120     -0.00000
     12       5.2741     -0.00000

 k-point   179 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -4.5267      1.00000
      2      -4.3337      1.00000
      3      -3.5940      1.00000
      4      -3.4890      1.00000
      5      -1.1449      1.00000
      6      -0.3171      1.00000
      7       1.0611      0.25497
      8       1.3487     -0.01685
      9       2.2069     -0.00000
     10       2.9231     -0.00000
     11       4.5872     -0.00000
     12       5.0028     -0.00000

 k-point   180 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5267      1.00000
      2      -4.3337      1.00000
      3      -3.5940      1.00000
      4      -3.4890      1.00000
      5      -1.1449      1.00000
      6      -0.3171      1.00000
      7       1.0611      0.25496
      8       1.3487     -0.01685
      9       2.2069     -0.00000
     10       2.9231     -0.00000
     11       4.5871     -0.00000
     12       5.0806     -0.00000

 k-point   181 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5267      1.00000
      2      -4.3337      1.00000
      3      -3.5940      1.00000
      4      -3.4890      1.00000
      5      -1.1449      1.00000
      6      -0.3171      1.00000
      7       1.0611      0.25498
      8       1.3487     -0.01685
      9       2.2069     -0.00000
     10       2.9231     -0.00000
     11       4.5872     -0.00000
     12       5.0028     -0.00000

 k-point   182 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.2165      1.00000
      2      -6.3104      1.00000
      3      -3.5850      1.00000
      4      -1.4055      1.00000
      5       0.0968      1.00000
      6       0.4256      1.00019
      7       1.1373      0.04571
      8       1.3702     -0.01244
      9       2.4166     -0.00000
     10       3.5793     -0.00000
     11       4.3863     -0.00000
     12       5.3745     -0.00000

 k-point   183 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.2165      1.00000
      2      -6.3104      1.00000
      3      -3.5850      1.00000
      4      -1.4055      1.00000
      5       0.0968      1.00000
      6       0.4256      1.00019
      7       1.1373      0.04571
      8       1.3702     -0.01244
      9       2.4166     -0.00000
     10       3.5793     -0.00000
     11       4.3863     -0.00000
     12       5.3745     -0.00000

 k-point   184 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.2165      1.00000
      2      -6.3104      1.00000
      3      -3.5850      1.00000
      4      -1.4055      1.00000
      5       0.0968      1.00000
      6       0.4256      1.00019
      7       1.1373      0.04571
      8       1.3702     -0.01244
      9       2.4166     -0.00000
     10       3.5793     -0.00000
     11       4.3863     -0.00000
     12       5.3745     -0.00000

 k-point   185 :      -0.4500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.0091      1.00000
      2      -5.1046      1.00000
      3      -2.4467      1.00000
      4      -1.5504      1.00000
      5      -0.8388      1.00000
      6      -0.1714      1.00000
      7       0.3126      1.00001
      8       1.0663      0.23416
      9       2.3161     -0.00000
     10       3.3700     -0.00000
     11       3.8331     -0.00000
     12       4.6368     -0.00000

 k-point   186 :       0.3000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.0091      1.00000
      2      -5.1046      1.00000
      3      -2.4467      1.00000
      4      -1.5504      1.00000
      5      -0.8388      1.00000
      6      -0.1714      1.00000
      7       0.3126      1.00001
      8       1.0663      0.23418
      9       2.3161     -0.00000
     10       3.3700     -0.00000
     11       3.8331     -0.00000
     12       4.6368     -0.00000

 k-point   187 :      -0.2500    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.0091      1.00000
      2      -5.1046      1.00000
      3      -2.4467      1.00000
      4      -1.5504      1.00000
      5      -0.8388      1.00000
      6      -0.1714      1.00000
      7       0.3126      1.00001
      8       1.0663      0.23418
      9       2.3161     -0.00000
     10       3.3700     -0.00000
     11       3.8331     -0.00000
     12       4.6368     -0.00000

 k-point   188 :       0.3000   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.0091      1.00000
      2      -5.1046      1.00000
      3      -2.4467      1.00000
      4      -1.5504      1.00000
      5      -0.8388      1.00000
      6      -0.1714      1.00000
      7       0.3126      1.00001
      8       1.0663      0.23418
      9       2.3161     -0.00000
     10       3.3700     -0.00000
     11       3.8331     -0.00000
     12       4.6368     -0.00000

 k-point   189 :      -0.2500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.0091      1.00000
      2      -5.1046      1.00000
      3      -2.4467      1.00000
      4      -1.5504      1.00000
      5      -0.8388      1.00000
      6      -0.1714      1.00000
      7       0.3126      1.00001
      8       1.0663      0.23416
      9       2.3161     -0.00000
     10       3.3700     -0.00000
     11       3.8331     -0.00000
     12       4.6368     -0.00000

 k-point   190 :       0.4500   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.0091      1.00000
      2      -5.1046      1.00000
      3      -2.4467      1.00000
      4      -1.5504      1.00000
      5      -0.8388      1.00000
      6      -0.1714      1.00000
      7       0.3126      1.00001
      8       1.0663      0.23418
      9       2.3161     -0.00000
     10       3.3700     -0.00000
     11       3.8331     -0.00000
     12       4.6368     -0.00000

 k-point   191 :      -0.4000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.6584      1.00000
      2      -3.7642      1.00000
      3      -3.1541      1.00000
      4      -2.3243      1.00000
      5      -1.0719      1.00000
      6      -0.2590      1.00000
      7       0.4545      1.00040
      8       0.6131      1.00991
      9       1.9753     -0.00000
     10       3.0560     -0.00000
     11       3.7238     -0.00000
     12       4.6443     -0.00000

 k-point   192 :       0.3500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.6584      1.00000
      2      -3.7642      1.00000
      3      -3.1541      1.00000
      4      -2.3243      1.00000
      5      -1.0719      1.00000
      6      -0.2590      1.00000
      7       0.4545      1.00040
      8       0.6131      1.00991
      9       1.9753     -0.00000
     10       3.0560     -0.00000
     11       3.7238     -0.00000
     12       4.6443     -0.00000

 k-point   193 :      -0.2500    0.3500    0.0000
  band No.  band energies     occupation 
      1      -4.6584      1.00000
      2      -3.7642      1.00000
      3      -3.1541      1.00000
      4      -2.3243      1.00000
      5      -1.0719      1.00000
      6      -0.2590      1.00000
      7       0.4545      1.00040
      8       0.6131      1.00991
      9       1.9753     -0.00000
     10       3.0560     -0.00000
     11       3.7238     -0.00000
     12       4.6443     -0.00000

 k-point   194 :       0.3500   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.6584      1.00000
      2      -3.7642      1.00000
      3      -3.1541      1.00000
      4      -2.3243      1.00000
      5      -1.0719      1.00000
      6      -0.2590      1.00000
      7       0.4545      1.00040
      8       0.6131      1.00991
      9       1.9753     -0.00000
     10       3.0560     -0.00000
     11       3.7238     -0.00000
     12       4.6443     -0.00000

 k-point   195 :      -0.2500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.6584      1.00000
      2      -3.7642      1.00000
      3      -3.1541      1.00000
      4      -2.3243      1.00000
      5      -1.0719      1.00000
      6      -0.2590      1.00000
      7       0.4545      1.00040
      8       0.6131      1.00991
      9       1.9753     -0.00000
     10       3.0560     -0.00000
     11       3.7238     -0.00000
     12       4.6443     -0.00000

 k-point   196 :       0.4000   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -4.6584      1.00000
      2      -3.7642      1.00000
      3      -3.1541      1.00000
      4      -2.3243      1.00000
      5      -1.0719      1.00000
      6      -0.2590      1.00000
      7       0.4545      1.00040
      8       0.6131      1.00991
      9       1.9753     -0.00000
     10       3.0560     -0.00000
     11       3.7238     -0.00000
     12       4.6443     -0.00000

 k-point   197 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -4.7307      1.00000
      2      -3.8335      1.00000
      3      -1.9273      1.00000
      4      -1.6554      1.00000
      5      -1.3208      1.00000
      6      -1.0040      1.00000
      7      -0.5063      1.00000
      8       1.1764     -0.00826
      9       2.0953     -0.00000
     10       2.5635     -0.00000
     11       4.2883     -0.00000
     12       4.3993     -0.00000

 k-point   198 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.7307      1.00000
      2      -3.8335      1.00000
      3      -1.9273      1.00000
      4      -1.6554      1.00000
      5      -1.3208      1.00000
      6      -1.0040      1.00000
      7      -0.5063      1.00000
      8       1.1764     -0.00826
      9       2.0953     -0.00000
     10       2.5635     -0.00000
     11       4.2883     -0.00000
     12       4.3993     -0.00000

 k-point   199 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -4.7307      1.00000
      2      -3.8335      1.00000
      3      -1.9273      1.00000
      4      -1.6554      1.00000
      5      -1.3208      1.00000
      6      -1.0040      1.00000
      7      -0.5063      1.00000
      8       1.1764     -0.00826
      9       2.0953     -0.00000
     10       2.5635     -0.00000
     11       4.2883     -0.00000
     12       4.3993     -0.00000

 k-point   200 :      -0.3500    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.4130      1.00000
      2      -3.2133      1.00000
      3      -2.4808      1.00000
      4      -2.4030      1.00000
      5      -1.8069      1.00000
      6      -1.0608      1.00000
      7       0.0961      1.00000
      8       0.6005      1.00811
      9       2.1968     -0.00000
     10       2.9221     -0.00000
     11       3.1299     -0.00000
     12       4.3119     -0.00000

 k-point   201 :       0.3500   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -3.4130      1.00000
      2      -3.2133      1.00000
      3      -2.4808      1.00000
      4      -2.4030      1.00000
      5      -1.8069      1.00000
      6      -1.0608      1.00000
      7       0.0961      1.00000
      8       0.6005      1.00811
      9       2.1968     -0.00000
     10       2.9221     -0.00000
     11       3.1299     -0.00000
     12       4.3119     -0.00000

 k-point   202 :      -0.3000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -3.4130      1.00000
      2      -3.2133      1.00000
      3      -2.4808      1.00000
      4      -2.4030      1.00000
      5      -1.8069      1.00000
      6      -1.0608      1.00000
      7       0.0961      1.00000
      8       0.6005      1.00811
      9       2.1968     -0.00000
     10       2.9221     -0.00000
     11       3.1299     -0.00000
     12       4.3119     -0.00000
 Fermi energy:         0.9989901082

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.8578      1.00000
      2     -11.9656      1.00000
      3      -9.2837      1.00000
      4      -6.9390      1.00000
      5      -3.4716      1.00000
      6       0.0747      1.00000
      7       3.1654     -0.00000
      8       4.2557     -0.00000
      9       5.0567     -0.00000
     10       6.6952      0.00000
     11       6.8793      0.00000
     12       9.6903      0.00000

 k-point     2 :       0.0500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.7828      1.00000
      2     -11.8904      1.00000
      3      -9.2073      1.00000
      4      -6.8611      1.00000
      5      -3.3943      1.00000
      6       0.1528      1.00000
      7       3.2301     -0.00000
      8       4.3186     -0.00000
      9       5.1179     -0.00000
     10       6.7549      0.00000
     11       6.9395      0.00000
     12       9.7526      0.00000

 k-point     3 :       0.0500    0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.7828      1.00000
      2     -11.8904      1.00000
      3      -9.2073      1.00000
      4      -6.8611      1.00000
      5      -3.3943      1.00000
      6       0.1528      1.00000
      7       3.2301     -0.00000
      8       4.3186     -0.00000
      9       5.1179     -0.00000
     10       6.7549      0.00000
     11       6.9395      0.00000
     12       9.7412      0.00000

 k-point     4 :       0.0000    0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.7828      1.00000
      2     -11.8904      1.00000
      3      -9.2073      1.00000
      4      -6.8611      1.00000
      5      -3.3943      1.00000
      6       0.1528      1.00000
      7       3.2301     -0.00000
      8       4.3186     -0.00000
      9       5.1179     -0.00000
     10       6.7549      0.00000
     11       6.9395      0.00000
     12       9.7432      0.00000

 k-point     5 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.5578      1.00000
      2     -11.6648      1.00000
      3      -8.9782      1.00000
      4      -6.6278      1.00000
      5      -3.1629      1.00000
      6       0.3842      1.00005
      7       3.4226     -0.00000
      8       4.5066     -0.00000
      9       5.2999     -0.00000
     10       6.9309      0.00000
     11       7.1173      0.00000
     12      10.0652      0.00000

 k-point     6 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.5578      1.00000
      2     -11.6648      1.00000
      3      -8.9782      1.00000
      4      -6.6278      1.00000
      5      -3.1629      1.00000
      6       0.3842      1.00005
      7       3.4226     -0.00000
      8       4.5066     -0.00000
      9       5.2999     -0.00000
     10       6.9309      0.00000
     11       7.1173      0.00000
     12      10.0652      0.00000

 k-point     7 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.5578      1.00000
      2     -11.6648      1.00000
      3      -8.9782      1.00000
      4      -6.6278      1.00000
      5      -3.1629      1.00000
      6       0.3842      1.00005
      7       3.4226     -0.00000
      8       4.5066     -0.00000
      9       5.2999     -0.00000
     10       6.9309      0.00000
     11       7.1173      0.00000
     12      10.0652      0.00000

 k-point     8 :       0.1500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.1828      1.00000
      2     -11.2888      1.00000
      3      -8.5964      1.00000
      4      -6.2399      1.00000
      5      -2.7789      1.00000
      6       0.7604      1.03544
      7       3.7355     -0.00000
      8       4.8170     -0.00000
      9       5.5939     -0.00000
     10       7.1844      0.00000
     11       7.3876      0.00000
     12       8.3322      0.00000

 k-point     9 :       0.1500    0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.1828      1.00000
      2     -11.2888      1.00000
      3      -8.5964      1.00000
      4      -6.2399      1.00000
      5      -2.7789      1.00000
      6       0.7604      1.03544
      7       3.7355     -0.00000
      8       4.8170     -0.00000
      9       5.5939     -0.00000
     10       7.1844      0.00000
     11       7.3876      0.00000
     12       8.3322      0.00000

 k-point    10 :       0.0000    0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.1828      1.00000
      2     -11.2888      1.00000
      3      -8.5964      1.00000
      4      -6.2399      1.00000
      5      -2.7789      1.00000
      6       0.7604      1.03544
      7       3.7355     -0.00000
      8       4.8170     -0.00000
      9       5.5939     -0.00000
     10       7.1844      0.00000
     11       7.3876      0.00000
     12       8.3322      0.00000

 k-point    11 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6576      1.00000
      2     -10.7621      1.00000
      3      -8.0618      1.00000
      4      -5.6986      1.00000
      5      -2.2455      1.00000
      6       1.2663     -0.03430
      7       4.1325     -0.00000
      8       5.2276     -0.00000
      9       5.8158     -0.00000
     10       6.3597     -0.00000
     11       6.7910      0.00000
     12       7.8807      0.00000

 k-point    12 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.6576      1.00000
      2     -10.7621      1.00000
      3      -8.0618      1.00000
      4      -5.6986      1.00000
      5      -2.2455      1.00000
      6       1.2663     -0.03430
      7       4.1325     -0.00000
      8       5.2276     -0.00000
      9       5.8158     -0.00000
     10       6.3597     -0.00000
     11       6.7910      0.00000
     12       7.8807      0.00000

 k-point    13 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.6576      1.00000
      2     -10.7621      1.00000
      3      -8.0618      1.00000
      4      -5.6986      1.00000
      5      -2.2455      1.00000
      6       1.2663     -0.03430
      7       4.1325     -0.00000
      8       5.2276     -0.00000
      9       5.8158     -0.00000
     10       6.3597     -0.00000
     11       6.7910      0.00000
     12       7.8807      0.00000

 k-point    14 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9820      1.00000
      2     -10.0845      1.00000
      3      -7.3744      1.00000
      4      -5.0061      1.00000
      5      -1.5696      1.00000
      6       1.8610     -0.00000
      7       3.8058     -0.00000
      8       4.7492     -0.00000
      9       5.0012     -0.00000
     10       5.8511     -0.00000
     11       6.6376      0.00000
     12       7.2304      0.00000

 k-point    15 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.9820      1.00000
      2     -10.0845      1.00000
      3      -7.3744      1.00000
      4      -5.0061      1.00000
      5      -1.5696      1.00000
      6       1.8610     -0.00000
      7       3.8058     -0.00000
      8       4.7492     -0.00000
      9       5.0012     -0.00000
     10       5.8511     -0.00000
     11       6.6376      0.00000
     12       7.2304      0.00000

 k-point    16 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.9820      1.00000
      2     -10.0845      1.00000
      3      -7.3744      1.00000
      4      -5.0061      1.00000
      5      -1.5696      1.00000
      6       1.8610     -0.00000
      7       3.8058     -0.00000
      8       4.7492     -0.00000
      9       5.0012     -0.00000
     10       5.8511     -0.00000
     11       6.6376      0.00000
     12       7.2304      0.00000

 k-point    17 :       0.3000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1554      1.00000
      2      -9.2555      1.00000
      3      -6.5346      1.00000
      4      -4.1679      1.00000
      5      -0.7775      1.00000
      6       1.7400     -0.00000
      7       2.5790     -0.00000
      8       3.1053     -0.00000
      9       5.2449     -0.00000
     10       5.6244     -0.00000
     11       6.5212      0.00000
     12       7.3329      0.00000

 k-point    18 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.1554      1.00000
      2      -9.2555      1.00000
      3      -6.5346      1.00000
      4      -4.1679      1.00000
      5      -0.7775      1.00000
      6       1.7400     -0.00000
      7       2.5790     -0.00000
      8       3.1053     -0.00000
      9       5.2449     -0.00000
     10       5.6244     -0.00000
     11       6.5284      0.00000
     12       7.9963      0.00000

 k-point    19 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.1554      1.00000
      2      -9.2555      1.00000
      3      -6.5346      1.00000
      4      -4.1679      1.00000
      5      -0.7775      1.00000
      6       1.7400     -0.00000
      7       2.5790     -0.00000
      8       3.1053     -0.00000
      9       5.2449     -0.00000
     10       5.6244     -0.00000
     11       6.5262      0.00000
     12       8.3604      0.00000

 k-point    20 :       0.3500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1773      1.00000
      2      -8.2746      1.00000
      3      -5.5445      1.00000
      4      -3.2048      1.00000
      5      -0.3799      1.00000
      6       0.4186      1.00015
      7       0.9732      0.61674
      8       3.4809     -0.00000
      9       3.6780     -0.00000
     10       5.5852     -0.00000
     11       6.3644     -0.00000
     12       8.7048      0.00000

 k-point    21 :       0.3500    0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.1773      1.00000
      2      -8.2746      1.00000
      3      -5.5445      1.00000
      4      -3.2048      1.00000
      5      -0.3799      1.00000
      6       0.4186      1.00015
      7       0.9732      0.61676
      8       3.4809     -0.00000
      9       3.6780     -0.00000
     10       5.5852     -0.00000
     11       6.3644     -0.00000
     12       8.7187      0.00000

 k-point    22 :       0.0000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.1773      1.00000
      2      -8.2746      1.00000
      3      -5.5445      1.00000
      4      -3.2048      1.00000
      5      -0.3799      1.00000
      6       0.4186      1.00015
      7       0.9732      0.61674
      8       3.4809     -0.00000
      9       3.6780     -0.00000
     10       5.5852     -0.00000
     11       6.3644     -0.00000
     12       8.7135      0.00000

 k-point    23 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0469      1.00000
      2      -7.1418      1.00000
      3      -4.4157      1.00000
      4      -2.3866      1.00000
      5      -1.8214      1.00000
      6      -0.8241      1.00000
      7       1.3368     -0.01932
      8       1.8456     -0.00000
      9       3.8687     -0.00000
     10       4.6940     -0.00000
     11       6.8111      0.00000
     12       8.3815      0.00000

 k-point    24 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.0469      1.00000
      2      -7.1418      1.00000
      3      -4.4157      1.00000
      4      -2.3866      1.00000
      5      -1.8214      1.00000
      6      -0.8241      1.00000
      7       1.3368     -0.01932
      8       1.8456     -0.00000
      9       3.8687     -0.00000
     10       4.6940     -0.00000
     11       6.8111      0.00000
     12       8.3923      0.00000

 k-point    25 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.0469      1.00000
      2      -7.1418      1.00000
      3      -4.4157      1.00000
      4      -2.3866      1.00000
      5      -1.8214      1.00000
      6      -0.8241      1.00000
      7       1.3368     -0.01932
      8       1.8456     -0.00000
      9       3.8687     -0.00000
     10       4.6940     -0.00000
     11       6.8111      0.00000
     12       8.3506      0.00000

 k-point    26 :       0.4500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.7653      1.00000
      2      -5.8610      1.00000
      3      -3.7815      1.00000
      4      -3.2615      1.00000
      5      -2.7082      1.00000
      6      -0.6213      1.00000
      7       0.1321      1.00000
      8       2.3161     -0.00000
      9       2.6554     -0.00000
     10       5.2900     -0.00000
     11       5.8252     -0.00000
     12       8.2412      0.00000

 k-point    27 :       0.4500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.7653      1.00000
      2      -5.8610      1.00000
      3      -3.7815      1.00000
      4      -3.2615      1.00000
      5      -2.7082      1.00000
      6      -0.6213      1.00000
      7       0.1321      1.00000
      8       2.3161     -0.00000
      9       2.6554     -0.00000
     10       5.2900     -0.00000
     11       5.8252     -0.00000
     12       8.2412      0.00000

 k-point    28 :       0.0000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.7653      1.00000
      2      -5.8610      1.00000
      3      -3.7815      1.00000
      4      -3.2615      1.00000
      5      -2.7082      1.00000
      6      -0.6213      1.00000
      7       0.1321      1.00000
      8       2.3161     -0.00000
      9       2.6554     -0.00000
     10       5.2900     -0.00000
     11       5.8252     -0.00000
     12       8.2412      0.00000

 k-point    29 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4296      1.00000
      2      -5.2378      1.00000
      3      -4.4995      1.00000
      4      -4.3753      1.00000
      5      -2.0088      1.00000
      6      -1.1814      1.00000
      7       0.6694      1.02106
      8       1.0137      0.44425
      9       3.7399     -0.00000
     10       4.1629     -0.00000
     11       6.6641      0.00000
     12       7.2451      0.00000

 k-point    30 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4296      1.00000
      2      -5.2378      1.00000
      3      -4.4995      1.00000
      4      -4.3753      1.00000
      5      -2.0088      1.00000
      6      -1.1814      1.00000
      7       0.6694      1.02106
      8       1.0137      0.44424
      9       3.7399     -0.00000
     10       4.1629     -0.00000
     11       6.6641      0.00000
     12       7.2451      0.00000

 k-point    31 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4296      1.00000
      2      -5.2378      1.00000
      3      -4.4995      1.00000
      4      -4.3753      1.00000
      5      -2.0088      1.00000
      6      -1.1814      1.00000
      7       0.6694      1.02106
      8       1.0137      0.44425
      9       3.7399     -0.00000
     10       4.1629     -0.00000
     11       6.6641      0.00000
     12       7.2451      0.00000

 k-point    32 :       0.1000    0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.6328      1.00000
      2     -11.7400      1.00000
      3      -9.0546      1.00000
      4      -6.7055      1.00000
      5      -3.2399      1.00000
      6       0.3076      1.00001
      7       3.3587     -0.00000
      8       4.4440     -0.00000
      9       5.2396     -0.00000
     10       6.8731      0.00000
     11       7.0587      0.00000
     12      10.0348      0.00000

 k-point    33 :       0.0500    0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.6328      1.00000
      2     -11.7400      1.00000
      3      -9.0546      1.00000
      4      -6.7055      1.00000
      5      -3.2399      1.00000
      6       0.3076      1.00001
      7       3.3587     -0.00000
      8       4.4440     -0.00000
      9       5.2396     -0.00000
     10       6.8731      0.00000
     11       7.0587      0.00000
     12      10.0580      0.00000

 k-point    34 :      -0.0500    0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.6328      1.00000
      2     -11.7400      1.00000
      3      -9.0546      1.00000
      4      -6.7055      1.00000
      5      -3.2399      1.00000
      6       0.3076      1.00001
      7       3.3587     -0.00000
      8       4.4440     -0.00000
      9       5.2396     -0.00000
     10       6.8731      0.00000
     11       7.0587      0.00000
     12      10.1096      0.00000

 k-point    35 :       0.1500    0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.3328      1.00000
      2     -11.4392      1.00000
      3      -8.7491      1.00000
      4      -6.3949      1.00000
      5      -2.9322      1.00000
      6       0.6114      1.00914
      7       3.6121     -0.00000
      8       4.6935     -0.00000
      9       5.4791     -0.00000
     10       7.0996      0.00000
     11       7.2881      0.00000
     12       9.3086      0.00000

 k-point    36 :       0.1000    0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.3328      1.00000
      2     -11.4392      1.00000
      3      -8.7491      1.00000
      4      -6.3949      1.00000
      5      -2.9322      1.00000
      6       0.6114      1.00914
      7       3.6121     -0.00000
      8       4.6935     -0.00000
      9       5.4791     -0.00000
     10       7.0996      0.00000
     11       7.2881      0.00000
     12       9.3086      0.00000

 k-point    37 :      -0.0500    0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.3328      1.00000
      2     -11.4392      1.00000
      3      -8.7491      1.00000
      4      -6.3949      1.00000
      5      -2.9322      1.00000
      6       0.6114      1.00914
      7       3.6121     -0.00000
      8       4.6935     -0.00000
      9       5.4791     -0.00000
     10       7.0996      0.00000
     11       7.2881      0.00000
     12       9.3086      0.00000

 k-point    38 :       0.1000   -0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.3328      1.00000
      2     -11.4392      1.00000
      3      -8.7491      1.00000
      4      -6.3949      1.00000
      5      -2.9322      1.00000
      6       0.6114      1.00914
      7       3.6121     -0.00000
      8       4.6935     -0.00000
      9       5.4791     -0.00000
     10       7.0996      0.00000
     11       7.2881      0.00000
     12       9.3086      0.00000

 k-point    39 :      -0.0500   -0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.3328      1.00000
      2     -11.4392      1.00000
      3      -8.7491      1.00000
      4      -6.3949      1.00000
      5      -2.9322      1.00000
      6       0.6114      1.00914
      7       3.6121     -0.00000
      8       4.6935     -0.00000
      9       5.4791     -0.00000
     10       7.0996      0.00000
     11       7.2881      0.00000
     12       9.3086      0.00000

 k-point    40 :      -0.1500   -0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.3328      1.00000
      2     -11.4392      1.00000
      3      -8.7491      1.00000
      4      -6.3949      1.00000
      5      -2.9322      1.00000
      6       0.6114      1.00914
      7       3.6121     -0.00000
      8       4.6935     -0.00000
      9       5.4791     -0.00000
     10       7.0996      0.00000
     11       7.2881      0.00000
     12       9.3086      0.00000

 k-point    41 :       0.2000    0.0500    0.0000
  band No.  band energies     occupation 
      1     -11.8827      1.00000
      2     -10.9878      1.00000
      3      -8.2910      1.00000
      4      -5.9303      1.00000
      5      -2.4734      1.00000
      6       1.0531      0.29508
      7       3.9756     -0.00000
      8       5.0612     -0.00000
      9       5.8087     -0.00000
     10       7.0806      0.00000
     11       7.5501      0.00000
     12       7.6639      0.00000

 k-point    42 :       0.1500    0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.8827      1.00000
      2     -10.9878      1.00000
      3      -8.2910      1.00000
      4      -5.9303      1.00000
      5      -2.4734      1.00000
      6       1.0531      0.29508
      7       3.9756     -0.00000
      8       5.0612     -0.00000
      9       5.8087     -0.00000
     10       7.0806      0.00000
     11       7.5501      0.00000
     12       7.6639      0.00000

 k-point    43 :      -0.0500    0.1500    0.0000
  band No.  band energies     occupation 
      1     -11.8827      1.00000
      2     -10.9878      1.00000
      3      -8.2910      1.00000
      4      -5.9303      1.00000
      5      -2.4734      1.00000
      6       1.0531      0.29508
      7       3.9756     -0.00000
      8       5.0612     -0.00000
      9       5.8087     -0.00000
     10       7.0806      0.00000
     11       7.5501      0.00000
     12       7.6639      0.00000

 k-point    44 :       0.1500   -0.0500    0.0000
  band No.  band energies     occupation 
      1     -11.8827      1.00000
      2     -10.9878      1.00000
      3      -8.2910      1.00000
      4      -5.9303      1.00000
      5      -2.4734      1.00000
      6       1.0531      0.29508
      7       3.9756     -0.00000
      8       5.0612     -0.00000
      9       5.8087     -0.00000
     10       7.0806      0.00000
     11       7.5501      0.00000
     12       7.6639      0.00000

 k-point    45 :      -0.0500   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.8827      1.00000
      2     -10.9878      1.00000
      3      -8.2910      1.00000
      4      -5.9303      1.00000
      5      -2.4734      1.00000
      6       1.0531      0.29508
      7       3.9756     -0.00000
      8       5.0612     -0.00000
      9       5.8087     -0.00000
     10       7.0806      0.00000
     11       7.5501      0.00000
     12       7.6639      0.00000

 k-point    46 :      -0.2000   -0.1500    0.0000
  band No.  band energies     occupation 
      1     -11.8827      1.00000
      2     -10.9878      1.00000
      3      -8.2910      1.00000
      4      -5.9303      1.00000
      5      -2.4734      1.00000
      6       1.0531      0.29508
      7       3.9756     -0.00000
      8       5.0612     -0.00000
      9       5.8087     -0.00000
     10       7.0806      0.00000
     11       7.5501      0.00000
     12       7.6639      0.00000

 k-point    47 :       0.2500    0.0500    0.0000
  band No.  band energies     occupation 
      1     -11.2823      1.00000
      2     -10.3857      1.00000
      3      -7.6800      1.00000
      4      -5.3133      1.00000
      5      -1.8679      1.00000
      6       1.6111     -0.00007
      7       4.2946     -0.00000
      8       5.1778     -0.00000
      9       5.5962     -0.00000
     10       5.8546     -0.00000
     11       6.4430     -0.00000
     12       8.1517      0.00000

 k-point    48 :       0.2000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.2823      1.00000
      2     -10.3857      1.00000
      3      -7.6800      1.00000
      4      -5.3133      1.00000
      5      -1.8679      1.00000
      6       1.6111     -0.00007
      7       4.2946     -0.00000
      8       5.1778     -0.00000
      9       5.5962     -0.00000
     10       5.8546     -0.00000
     11       6.4430     -0.00000
     12       8.1514      0.00000

 k-point    49 :      -0.0500    0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.2823      1.00000
      2     -10.3857      1.00000
      3      -7.6800      1.00000
      4      -5.3133      1.00000
      5      -1.8679      1.00000
      6       1.6111     -0.00007
      7       4.2946     -0.00000
      8       5.1778     -0.00000
      9       5.5962     -0.00000
     10       5.8546     -0.00000
     11       6.4430     -0.00000
     12       8.1518      0.00000

 k-point    50 :       0.2000   -0.0500    0.0000
  band No.  band energies     occupation 
      1     -11.2823      1.00000
      2     -10.3857      1.00000
      3      -7.6800      1.00000
      4      -5.3133      1.00000
      5      -1.8679      1.00000
      6       1.6111     -0.00007
      7       4.2946     -0.00000
      8       5.1778     -0.00000
      9       5.5962     -0.00000
     10       5.8546     -0.00000
     11       6.4430     -0.00000
     12       8.1504      0.00000

 k-point    51 :      -0.0500   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.2823      1.00000
      2     -10.3857      1.00000
      3      -7.6800      1.00000
      4      -5.3133      1.00000
      5      -1.8679      1.00000
      6       1.6111     -0.00007
      7       4.2946     -0.00000
      8       5.1778     -0.00000
      9       5.5962     -0.00000
     10       5.8546     -0.00000
     11       6.4430     -0.00000
     12       8.1510      0.00000

 k-point    52 :      -0.2500   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.2823      1.00000
      2     -10.3857      1.00000
      3      -7.6800      1.00000
      4      -5.3133      1.00000
      5      -1.8679      1.00000
      6       1.6111     -0.00007
      7       4.2946     -0.00000
      8       5.1778     -0.00000
      9       5.5962     -0.00000
     10       5.8546     -0.00000
     11       6.4430     -0.00000
     12       8.1519      0.00000

 k-point    53 :       0.3000    0.0500    0.0000
  band No.  band energies     occupation 
      1     -10.5313      1.00000
      2      -9.6324      1.00000
      3      -6.9162      1.00000
      4      -4.5472      1.00000
      5      -1.1284      1.00000
      6       2.1441     -0.00000
      7       3.0693     -0.00000
      8       3.8730     -0.00000
      9       5.2423     -0.00000
     10       6.1949     -0.00000
     11       6.3132     -0.00000
     12       7.4061      0.00000

 k-point    54 :       0.2500    0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.5313      1.00000
      2      -9.6324      1.00000
      3      -6.9162      1.00000
      4      -4.5472      1.00000
      5      -1.1284      1.00000
      6       2.1441     -0.00000
      7       3.0693     -0.00000
      8       3.8730     -0.00000
      9       5.2423     -0.00000
     10       6.1949     -0.00000
     11       6.3132     -0.00000
     12       7.4067      0.00000

 k-point    55 :      -0.0500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.5313      1.00000
      2      -9.6324      1.00000
      3      -6.9162      1.00000
      4      -4.5472      1.00000
      5      -1.1284      1.00000
      6       2.1441     -0.00000
      7       3.0693     -0.00000
      8       3.8730     -0.00000
      9       5.2423     -0.00000
     10       6.1949     -0.00000
     11       6.3132     -0.00000
     12       7.4066      0.00000

 k-point    56 :       0.2500   -0.0500    0.0000
  band No.  band energies     occupation 
      1     -10.5313      1.00000
      2      -9.6324      1.00000
      3      -6.9162      1.00000
      4      -4.5472      1.00000
      5      -1.1284      1.00000
      6       2.1441     -0.00000
      7       3.0693     -0.00000
      8       3.8730     -0.00000
      9       5.2423     -0.00000
     10       6.1949     -0.00000
     11       6.3132     -0.00000
     12       7.4272      0.00000

 k-point    57 :      -0.0500   -0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.5313      1.00000
      2      -9.6324      1.00000
      3      -6.9162      1.00000
      4      -4.5472      1.00000
      5      -1.1284      1.00000
      6       2.1441     -0.00000
      7       3.0693     -0.00000
      8       3.8730     -0.00000
      9       5.2423     -0.00000
     10       6.1949     -0.00000
     11       6.3132     -0.00000
     12       7.4072      0.00000

 k-point    58 :      -0.3000   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.5313      1.00000
      2      -9.6324      1.00000
      3      -6.9162      1.00000
      4      -4.5472      1.00000
      5      -1.1284      1.00000
      6       2.1441     -0.00000
      7       3.0693     -0.00000
      8       3.8730     -0.00000
      9       5.2423     -0.00000
     10       6.1949     -0.00000
     11       6.3132     -0.00000
     12       7.4067      0.00000

 k-point    59 :       0.3500    0.0500    0.0000
  band No.  band energies     occupation 
      1      -9.6289      1.00000
      2      -8.7275      1.00000
      3      -6.0009      1.00000
      4      -3.6423      1.00000
      5      -0.3363      1.00000
      6       0.9872      0.55618
      7       1.8541     -0.00000
      8       3.3156     -0.00000
      9       4.4299     -0.00000
     10       5.9474     -0.00000
     11       6.4582     -0.00000
     12       6.9352      0.00000

 k-point    60 :       0.3000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.6289      1.00000
      2      -8.7275      1.00000
      3      -6.0009      1.00000
      4      -3.6423      1.00000
      5      -0.3363      1.00000
      6       0.9872      0.55620
      7       1.8541     -0.00000
      8       3.3156     -0.00000
      9       4.4299     -0.00000
     10       5.9474     -0.00000
     11       6.4582     -0.00000
     12       6.9352      0.00000

 k-point    61 :      -0.0500    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.6289      1.00000
      2      -8.7275      1.00000
      3      -6.0009      1.00000
      4      -3.6423      1.00000
      5      -0.3363      1.00000
      6       0.9872      0.55618
      7       1.8541     -0.00000
      8       3.3156     -0.00000
      9       4.4299     -0.00000
     10       5.9474     -0.00000
     11       6.4582     -0.00000
     12       6.9352      0.00000

 k-point    62 :       0.3000   -0.0500    0.0000
  band No.  band energies     occupation 
      1      -9.6289      1.00000
      2      -8.7275      1.00000
      3      -6.0009      1.00000
      4      -3.6423      1.00000
      5      -0.3363      1.00000
      6       0.9872      0.55618
      7       1.8541     -0.00000
      8       3.3156     -0.00000
      9       4.4299     -0.00000
     10       5.9474     -0.00000
     11       6.4582     -0.00000
     12       6.9352      0.00000

 k-point    63 :      -0.0500   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.6289      1.00000
      2      -8.7275      1.00000
      3      -6.0009      1.00000
      4      -3.6423      1.00000
      5      -0.3363      1.00000
      6       0.9872      0.55619
      7       1.8541     -0.00000
      8       3.3156     -0.00000
      9       4.4299     -0.00000
     10       5.9474     -0.00000
     11       6.4582     -0.00000
     12       6.9352      0.00000

 k-point    64 :      -0.3500   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.6289      1.00000
      2      -8.7275      1.00000
      3      -6.0009      1.00000
      4      -3.6423      1.00000
      5      -0.3363      1.00000
      6       0.9872      0.55620
      7       1.8541     -0.00000
      8       3.3156     -0.00000
      9       4.4299     -0.00000
     10       5.9474     -0.00000
     11       6.4582     -0.00000
     12       6.9352      0.00000

 k-point    65 :       0.4000    0.0500    0.0000
  band No.  band energies     occupation 
      1      -8.5746      1.00000
      2      -7.6704      1.00000
      3      -4.9388      1.00000
      4      -2.6539      1.00000
      5      -1.0448      1.00000
      6      -0.0305      1.00000
      7       0.9885      0.55473
      8       2.6655     -0.00000
      9       4.1243     -0.00000
     10       4.8355     -0.00000
     11       6.7049      0.00000
     12       7.2868      0.00000

 k-point    66 :       0.3500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.5746      1.00000
      2      -7.6704      1.00000
      3      -4.9388      1.00000
      4      -2.6539      1.00000
      5      -1.0448      1.00000
      6      -0.0305      1.00000
      7       0.9885      0.55475
      8       2.6655     -0.00000
      9       4.1243     -0.00000
     10       4.8355     -0.00000
     11       6.7049      0.00000
     12       7.2868      0.00000

 k-point    67 :      -0.0500    0.3500    0.0000
  band No.  band energies     occupation 
      1      -8.5746      1.00000
      2      -7.6704      1.00000
      3      -4.9388      1.00000
      4      -2.6539      1.00000
      5      -1.0448      1.00000
      6      -0.0305      1.00000
      7       0.9885      0.55473
      8       2.6655     -0.00000
      9       4.1243     -0.00000
     10       4.8355     -0.00000
     11       6.7049      0.00000
     12       7.2869      0.00000

 k-point    68 :       0.3500   -0.0500    0.0000
  band No.  band energies     occupation 
      1      -8.5746      1.00000
      2      -7.6704      1.00000
      3      -4.9388      1.00000
      4      -2.6539      1.00000
      5      -1.0448      1.00000
      6      -0.0305      1.00000
      7       0.9885      0.55473
      8       2.6655     -0.00000
      9       4.1243     -0.00000
     10       4.8355     -0.00000
     11       6.7049      0.00000
     12       7.2868      0.00000

 k-point    69 :      -0.0500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.5746      1.00000
      2      -7.6704      1.00000
      3      -4.9388      1.00000
      4      -2.6539      1.00000
      5      -1.0448      1.00000
      6      -0.0305      1.00000
      7       0.9885      0.55473
      8       2.6655     -0.00000
      9       4.1243     -0.00000
     10       4.8355     -0.00000
     11       6.7049      0.00000
     12       7.2869      0.00000

 k-point    70 :      -0.4000   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -8.5746      1.00000
      2      -7.6704      1.00000
      3      -4.9388      1.00000
      4      -2.6539      1.00000
      5      -1.0448      1.00000
      6      -0.0305      1.00000
      7       0.9885      0.55475
      8       2.6655     -0.00000
      9       4.1243     -0.00000
     10       4.8355     -0.00000
     11       6.7049      0.00000
     12       7.2868      0.00000

 k-point    71 :       0.4500    0.0500    0.0000
  band No.  band energies     occupation 
      1      -7.3681      1.00000
      2      -6.4626      1.00000
      3      -3.7663      1.00000
      4      -2.8761      1.00000
      5      -2.0953      1.00000
      6      -0.9791      1.00000
      7       0.9095      0.84166
      8       2.1092     -0.00000
      9       3.1438     -0.00000
     10       5.1878     -0.00000
     11       6.1404     -0.00000
     12       6.9784      0.00000

 k-point    72 :       0.4000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -7.3681      1.00000
      2      -6.4626      1.00000
      3      -3.7663      1.00000
      4      -2.8761      1.00000
      5      -2.0953      1.00000
      6      -0.9791      1.00000
      7       0.9095      0.84167
      8       2.1092     -0.00000
      9       3.1438     -0.00000
     10       5.1878     -0.00000
     11       6.1404     -0.00000
     12       6.9784      0.00000

 k-point    73 :      -0.0500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3681      1.00000
      2      -6.4626      1.00000
      3      -3.7663      1.00000
      4      -2.8761      1.00000
      5      -2.0953      1.00000
      6      -0.9791      1.00000
      7       0.9095      0.84166
      8       2.1092     -0.00000
      9       3.1438     -0.00000
     10       5.1878     -0.00000
     11       6.1404     -0.00000
     12       6.9784      0.00000

 k-point    74 :       0.4000   -0.0500    0.0000
  band No.  band energies     occupation 
      1      -7.3681      1.00000
      2      -6.4626      1.00000
      3      -3.7663      1.00000
      4      -2.8761      1.00000
      5      -2.0953      1.00000
      6      -0.9791      1.00000
      7       0.9095      0.84166
      8       2.1092     -0.00000
      9       3.1438     -0.00000
     10       5.1878     -0.00000
     11       6.1404     -0.00000
     12       6.9784      0.00000

 k-point    75 :      -0.0500   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -7.3681      1.00000
      2      -6.4626      1.00000
      3      -3.7663      1.00000
      4      -2.8761      1.00000
      5      -2.0953      1.00000
      6      -0.9791      1.00000
      7       0.9095      0.84166
      8       2.1092     -0.00000
      9       3.1438     -0.00000
     10       5.1878     -0.00000
     11       6.1404     -0.00000
     12       6.9784      0.00000

 k-point    76 :      -0.4500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3681      1.00000
      2      -6.4626      1.00000
      3      -3.7663      1.00000
      4      -2.8761      1.00000
      5      -2.0953      1.00000
      6      -0.9791      1.00000
      7       0.9095      0.84167
      8       2.1092     -0.00000
      9       3.1438     -0.00000
     10       5.1878     -0.00000
     11       6.1404     -0.00000
     12       6.9784      0.00000

 k-point    77 :       0.5000    0.0500    0.0000
  band No.  band energies     occupation 
      1      -6.0144      1.00000
      2      -5.1158      1.00000
      3      -4.4961      1.00000
      4      -3.6502      1.00000
      5      -2.3465      1.00000
      6      -0.7118      1.00000
      7       0.2182      1.00000
      8       1.6302     -0.00004
      9       3.3058     -0.00000
     10       4.7030     -0.00000
     11       6.2584     -0.00000
     12       6.8565      0.00000

 k-point    78 :       0.4500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0144      1.00000
      2      -5.1158      1.00000
      3      -4.4961      1.00000
      4      -3.6502      1.00000
      5      -2.3465      1.00000
      6      -0.7118      1.00000
      7       0.2182      1.00000
      8       1.6302     -0.00004
      9       3.3058     -0.00000
     10       4.7030     -0.00000
     11       6.2584     -0.00000
     12       6.8565      0.00000

 k-point    79 :      -0.0500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.0144      1.00000
      2      -5.1158      1.00000
      3      -4.4961      1.00000
      4      -3.6502      1.00000
      5      -2.3465      1.00000
      6      -0.7118      1.00000
      7       0.2182      1.00000
      8       1.6302     -0.00004
      9       3.3058     -0.00000
     10       4.7030     -0.00000
     11       6.2584     -0.00000
     12       6.8565      0.00000

 k-point    80 :       0.4500   -0.0500    0.0000
  band No.  band energies     occupation 
      1      -6.0144      1.00000
      2      -5.1158      1.00000
      3      -4.4961      1.00000
      4      -3.6502      1.00000
      5      -2.3465      1.00000
      6      -0.7118      1.00000
      7       0.2182      1.00000
      8       1.6302     -0.00004
      9       3.3058     -0.00000
     10       4.7030     -0.00000
     11       6.2584     -0.00000
     12       6.8565      0.00000

 k-point    81 :      -0.0500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.0144      1.00000
      2      -5.1158      1.00000
      3      -4.4961      1.00000
      4      -3.6502      1.00000
      5      -2.3465      1.00000
      6      -0.7118      1.00000
      7       0.2182      1.00000
      8       1.6302     -0.00004
      9       3.3058     -0.00000
     10       4.7030     -0.00000
     11       6.2584     -0.00000
     12       6.8565      0.00000

 k-point    82 :       0.5000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.0144      1.00000
      2      -5.1158      1.00000
      3      -4.4961      1.00000
      4      -3.6502      1.00000
      5      -2.3465      1.00000
      6      -0.7118      1.00000
      7       0.2182      1.00000
      8       1.6302     -0.00004
      9       3.3058     -0.00000
     10       4.7030     -0.00000
     11       6.2584     -0.00000
     12       6.8565      0.00000

 k-point    83 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.9577      1.00000
      2     -11.0631      1.00000
      3      -8.3673      1.00000
      4      -6.0076      1.00000
      5      -2.5495      1.00000
      6       0.9810      0.59224
      7       3.9193     -0.00000
      8       5.0020     -0.00000
      9       5.7661     -0.00000
     10       7.3357      0.00000
     11       7.5276      0.00000
     12       8.4475      0.00000

 k-point    84 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.9577      1.00000
      2     -11.0631      1.00000
      3      -8.3673      1.00000
      4      -6.0076      1.00000
      5      -2.5495      1.00000
      6       0.9810      0.59224
      7       3.9193     -0.00000
      8       5.0020     -0.00000
      9       5.7661     -0.00000
     10       7.3357      0.00000
     11       7.5276      0.00000
     12       8.4475      0.00000

 k-point    85 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.9577      1.00000
      2     -11.0631      1.00000
      3      -8.3673      1.00000
      4      -6.0076      1.00000
      5      -2.5495      1.00000
      6       0.9810      0.59224
      7       3.9193     -0.00000
      8       5.0020     -0.00000
      9       5.7661     -0.00000
     10       7.3357      0.00000
     11       7.5276      0.00000
     12       8.4475      0.00000

 k-point    86 :       0.2500    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.4324      1.00000
      2     -10.5363      1.00000
      3      -7.8327      1.00000
      4      -5.4671      1.00000
      5      -2.0180      1.00000
      6       1.4785     -0.00196
      7       4.3062     -0.00000
      8       5.4092     -0.00000
      9       5.9840     -0.00000
     10       6.5244      0.00000
     11       6.9705      0.00000
     12       7.8163      0.00000

 k-point    87 :       0.1500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.4324      1.00000
      2     -10.5363      1.00000
      3      -7.8327      1.00000
      4      -5.4671      1.00000
      5      -2.0180      1.00000
      6       1.4785     -0.00196
      7       4.3062     -0.00000
      8       5.4092     -0.00000
      9       5.9840     -0.00000
     10       6.5244      0.00000
     11       6.9705      0.00000
     12       7.8163      0.00000

 k-point    88 :      -0.1000    0.1500    0.0000
  band No.  band energies     occupation 
      1     -11.4324      1.00000
      2     -10.5363      1.00000
      3      -7.8327      1.00000
      4      -5.4671      1.00000
      5      -2.0180      1.00000
      6       1.4785     -0.00196
      7       4.3062     -0.00000
      8       5.4092     -0.00000
      9       5.9840     -0.00000
     10       6.5244      0.00000
     11       6.9705      0.00000
     12       7.8163      0.00000

 k-point    89 :       0.1500   -0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.4324      1.00000
      2     -10.5363      1.00000
      3      -7.8327      1.00000
      4      -5.4671      1.00000
      5      -2.0180      1.00000
      6       1.4785     -0.00196
      7       4.3062     -0.00000
      8       5.4092     -0.00000
      9       5.9840     -0.00000
     10       6.5244      0.00000
     11       6.9705      0.00000
     12       7.8162      0.00000

 k-point    90 :      -0.1000   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.4324      1.00000
      2     -10.5363      1.00000
      3      -7.8327      1.00000
      4      -5.4671      1.00000
      5      -2.0180      1.00000
      6       1.4785     -0.00196
      7       4.3062     -0.00000
      8       5.4092     -0.00000
      9       5.9840     -0.00000
     10       6.5244      0.00000
     11       6.9705      0.00000
     12       7.8161      0.00000

 k-point    91 :      -0.2500   -0.1500    0.0000
  band No.  band energies     occupation 
      1     -11.4324      1.00000
      2     -10.5363      1.00000
      3      -7.8327      1.00000
      4      -5.4671      1.00000
      5      -2.0180      1.00000
      6       1.4785     -0.00196
      7       4.3062     -0.00000
      8       5.4092     -0.00000
      9       5.9840     -0.00000
     10       6.5244      0.00000
     11       6.9705      0.00000
     12       7.8162      0.00000

 k-point    92 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.7567      1.00000
      2      -9.8585      1.00000
      3      -7.1453      1.00000
      4      -4.7759      1.00000
      5      -1.3452      1.00000
      6       2.0640     -0.00000
      7       3.9956     -0.00000
      8       4.9342     -0.00000
      9       5.1592     -0.00000
     10       6.0109     -0.00000
     11       6.8125      0.00000
     12       7.1555      0.00000

 k-point    93 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.7567      1.00000
      2      -9.8585      1.00000
      3      -7.1453      1.00000
      4      -4.7759      1.00000
      5      -1.3452      1.00000
      6       2.0640     -0.00000
      7       3.9956     -0.00000
      8       4.9342     -0.00000
      9       5.1592     -0.00000
     10       6.0109     -0.00000
     11       6.8123      0.00000
     12       7.1554      0.00000

 k-point    94 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.7567      1.00000
      2      -9.8585      1.00000
      3      -7.1453      1.00000
      4      -4.7759      1.00000
      5      -1.3452      1.00000
      6       2.0640     -0.00000
      7       3.9956     -0.00000
      8       4.9342     -0.00000
      9       5.1592     -0.00000
     10       6.0109     -0.00000
     11       6.8123      0.00000
     12       7.1554      0.00000

 k-point    95 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.7567      1.00000
      2      -9.8585      1.00000
      3      -7.1453      1.00000
      4      -4.7759      1.00000
      5      -1.3452      1.00000
      6       2.0640     -0.00000
      7       3.9956     -0.00000
      8       4.9342     -0.00000
      9       5.1592     -0.00000
     10       6.0109     -0.00000
     11       6.8122      0.00000
     12       7.1554      0.00000

 k-point    96 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.7567      1.00000
      2      -9.8585      1.00000
      3      -7.1453      1.00000
      4      -4.7759      1.00000
      5      -1.3452      1.00000
      6       2.0640     -0.00000
      7       3.9956     -0.00000
      8       4.9342     -0.00000
      9       5.1592     -0.00000
     10       6.0109     -0.00000
     11       6.8123      0.00000
     12       7.1555      0.00000

 k-point    97 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.7567      1.00000
      2      -9.8585      1.00000
      3      -7.1453      1.00000
      4      -4.7759      1.00000
      5      -1.3452      1.00000
      6       2.0640     -0.00000
      7       3.9956     -0.00000
      8       4.9342     -0.00000
      9       5.1592     -0.00000
     10       6.0109     -0.00000
     11       6.8123      0.00000
     12       7.1555      0.00000

 k-point    98 :       0.3500    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9299      1.00000
      2      -9.0292      1.00000
      3      -6.3057      1.00000
      4      -3.9399      1.00000
      5      -0.5577      1.00000
      6       1.9507     -0.00000
      7       2.7767     -0.00000
      8       3.2895     -0.00000
      9       5.3920     -0.00000
     10       5.6163     -0.00000
     11       6.2969     -0.00000
     12       6.9152      0.00000

 k-point    99 :       0.2500    0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.9299      1.00000
      2      -9.0292      1.00000
      3      -6.3057      1.00000
      4      -3.9399      1.00000
      5      -0.5577      1.00000
      6       1.9507     -0.00000
      7       2.7767     -0.00000
      8       3.2895     -0.00000
      9       5.3920     -0.00000
     10       5.6163     -0.00000
     11       6.2969     -0.00000
     12       6.9152      0.00000

 k-point   100 :      -0.1000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9299      1.00000
      2      -9.0292      1.00000
      3      -6.3057      1.00000
      4      -3.9399      1.00000
      5      -0.5577      1.00000
      6       1.9507     -0.00000
      7       2.7767     -0.00000
      8       3.2895     -0.00000
      9       5.3920     -0.00000
     10       5.6163     -0.00000
     11       6.2969     -0.00000
     12       6.9152      0.00000

 k-point   101 :       0.2500   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9299      1.00000
      2      -9.0292      1.00000
      3      -6.3057      1.00000
      4      -3.9399      1.00000
      5      -0.5577      1.00000
      6       1.9507     -0.00000
      7       2.7767     -0.00000
      8       3.2895     -0.00000
      9       5.3920     -0.00000
     10       5.6163     -0.00000
     11       6.2969     -0.00000
     12       6.9152      0.00000

 k-point   102 :      -0.1000   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.9299      1.00000
      2      -9.0292      1.00000
      3      -6.3057      1.00000
      4      -3.9399      1.00000
      5      -0.5577      1.00000
      6       1.9507     -0.00000
      7       2.7767     -0.00000
      8       3.2895     -0.00000
      9       5.3920     -0.00000
     10       5.6163     -0.00000
     11       6.2969     -0.00000
     12       6.9152      0.00000

 k-point   103 :      -0.3500   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9299      1.00000
      2      -9.0292      1.00000
      3      -6.3057      1.00000
      4      -3.9399      1.00000
      5      -0.5577      1.00000
      6       1.9507     -0.00000
      7       2.7767     -0.00000
      8       3.2895     -0.00000
      9       5.3920     -0.00000
     10       5.6163     -0.00000
     11       6.2969     -0.00000
     12       6.9152      0.00000

 k-point   104 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.9513      1.00000
      2      -8.0480      1.00000
      3      -5.3164      1.00000
      4      -2.9807      1.00000
      5      -0.1630      1.00000
      6       0.6337      1.01318
      7       1.1845     -0.01426
      8       3.6641     -0.00000
      9       3.8203     -0.00000
     10       5.4377     -0.00000
     11       5.8440     -0.00000
     12       6.6650      0.00000

 k-point   105 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.9513      1.00000
      2      -8.0480      1.00000
      3      -5.3164      1.00000
      4      -2.9807      1.00000
      5      -0.1630      1.00000
      6       0.6337      1.01318
      7       1.1845     -0.01425
      8       3.6641     -0.00000
      9       3.8203     -0.00000
     10       5.4377     -0.00000
     11       5.8440     -0.00000
     12       6.6650      0.00000

 k-point   106 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.9513      1.00000
      2      -8.0480      1.00000
      3      -5.3164      1.00000
      4      -2.9808      1.00000
      5      -0.1630      1.00000
      6       0.6337      1.01318
      7       1.1845     -0.01426
      8       3.6641     -0.00000
      9       3.8203     -0.00000
     10       5.4377     -0.00000
     11       5.8440     -0.00000
     12       6.6650      0.00000

 k-point   107 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.9513      1.00000
      2      -8.0480      1.00000
      3      -5.3164      1.00000
      4      -2.9807      1.00000
      5      -0.1630      1.00000
      6       0.6337      1.01318
      7       1.1845     -0.01426
      8       3.6641     -0.00000
      9       3.8203     -0.00000
     10       5.4377     -0.00000
     11       5.8440     -0.00000
     12       6.6650      0.00000

 k-point   108 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.9513      1.00000
      2      -8.0480      1.00000
      3      -5.3164      1.00000
      4      -2.9808      1.00000
      5      -0.1630      1.00000
      6       0.6337      1.01318
      7       1.1845     -0.01426
      8       3.6641     -0.00000
      9       3.8203     -0.00000
     10       5.4377     -0.00000
     11       5.8440     -0.00000
     12       6.6650      0.00000

 k-point   109 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.9513      1.00000
      2      -8.0480      1.00000
      3      -5.3164      1.00000
      4      -2.9807      1.00000
      5      -0.1630      1.00000
      6       0.6337      1.01318
      7       1.1845     -0.01425
      8       3.6641     -0.00000
      9       3.8203     -0.00000
     10       5.4377     -0.00000
     11       5.8440     -0.00000
     12       6.6650      0.00000

 k-point   110 :       0.4500    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.8205      1.00000
      2      -6.9151      1.00000
      3      -4.1895      1.00000
      4      -2.1700      1.00000
      5      -1.5978      1.00000
      6      -0.6016      1.00000
      7       1.5335     -0.00054
      8       2.0494     -0.00000
      9       3.9686     -0.00000
     10       4.7614     -0.00000
     11       5.4931     -0.00000
     12       6.3717     -0.00000

 k-point   111 :       0.3500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -7.8205      1.00000
      2      -6.9151      1.00000
      3      -4.1895      1.00000
      4      -2.1700      1.00000
      5      -1.5978      1.00000
      6      -0.6016      1.00000
      7       1.5335     -0.00054
      8       2.0494     -0.00000
      9       3.9686     -0.00000
     10       4.7614     -0.00000
     11       5.4931     -0.00000
     12       6.3717     -0.00000

 k-point   112 :      -0.1000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -7.8205      1.00000
      2      -6.9151      1.00000
      3      -4.1895      1.00000
      4      -2.1700      1.00000
      5      -1.5978      1.00000
      6      -0.6016      1.00000
      7       1.5335     -0.00054
      8       2.0494     -0.00000
      9       3.9686     -0.00000
     10       4.7614     -0.00000
     11       5.4931     -0.00000
     12       6.3717     -0.00000

 k-point   113 :       0.3500   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.8205      1.00000
      2      -6.9151      1.00000
      3      -4.1895      1.00000
      4      -2.1700      1.00000
      5      -1.5978      1.00000
      6      -0.6016      1.00000
      7       1.5335     -0.00054
      8       2.0494     -0.00000
      9       3.9686     -0.00000
     10       4.7614     -0.00000
     11       5.4931     -0.00000
     12       6.3717     -0.00000

 k-point   114 :      -0.1000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -7.8205      1.00000
      2      -6.9151      1.00000
      3      -4.1895      1.00000
      4      -2.1700      1.00000
      5      -1.5978      1.00000
      6      -0.6016      1.00000
      7       1.5335     -0.00054
      8       2.0494     -0.00000
      9       3.9686     -0.00000
     10       4.7614     -0.00000
     11       5.4931     -0.00000
     12       6.3717     -0.00000

 k-point   115 :      -0.4500   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -7.8205      1.00000
      2      -6.9151      1.00000
      3      -4.1895      1.00000
      4      -2.1700      1.00000
      5      -1.5978      1.00000
      6      -0.6016      1.00000
      7       1.5335     -0.00054
      8       2.0494     -0.00000
      9       3.9686     -0.00000
     10       4.7614     -0.00000
     11       5.4931     -0.00000
     12       6.3717     -0.00000

 k-point   116 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.5387      1.00000
      2      -5.6344      1.00000
      3      -3.5592      1.00000
      4      -3.0388      1.00000
      5      -2.4829      1.00000
      6      -0.4043      1.00000
      7       0.3386      1.00002
      8       2.4840     -0.00000
      9       2.8372     -0.00000
     10       5.0527     -0.00000
     11       5.4352     -0.00000
     12       6.0126     -0.00000

 k-point   117 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.5387      1.00000
      2      -5.6344      1.00000
      3      -3.5592      1.00000
      4      -3.0388      1.00000
      5      -2.4829      1.00000
      6      -0.4043      1.00000
      7       0.3386      1.00002
      8       2.4840     -0.00000
      9       2.8372     -0.00000
     10       5.0527     -0.00000
     11       5.4352     -0.00000
     12       6.0126     -0.00000

 k-point   118 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5387      1.00000
      2      -5.6344      1.00000
      3      -3.5592      1.00000
      4      -3.0388      1.00000
      5      -2.4829      1.00000
      6      -0.4043      1.00000
      7       0.3386      1.00002
      8       2.4840     -0.00000
      9       2.8372     -0.00000
     10       5.0527     -0.00000
     11       5.4352     -0.00000
     12       6.0126     -0.00000

 k-point   119 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.5387      1.00000
      2      -5.6344      1.00000
      3      -3.5592      1.00000
      4      -3.0388      1.00000
      5      -2.4829      1.00000
      6      -0.4043      1.00000
      7       0.3386      1.00002
      8       2.4840     -0.00000
      9       2.8372     -0.00000
     10       5.0527     -0.00000
     11       5.4352     -0.00000
     12       6.0126     -0.00000

 k-point   120 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.5387      1.00000
      2      -5.6344      1.00000
      3      -3.5592      1.00000
      4      -3.0388      1.00000
      5      -2.4829      1.00000
      6      -0.4043      1.00000
      7       0.3386      1.00002
      8       2.4840     -0.00000
      9       2.8372     -0.00000
     10       5.0527     -0.00000
     11       5.4352     -0.00000
     12       6.0126     -0.00000

 k-point   121 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.5387      1.00000
      2      -5.6344      1.00000
      3      -3.5592      1.00000
      4      -3.0388      1.00000
      5      -2.4829      1.00000
      6      -0.4043      1.00000
      7       0.3386      1.00002
      8       2.4840     -0.00000
      9       2.8372     -0.00000
     10       5.0527     -0.00000
     11       5.4352     -0.00000
     12       6.0126     -0.00000

 k-point   122 :      -0.4500    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.2033      1.00000
      2      -5.0116      1.00000
      3      -4.2723      1.00000
      4      -4.1533      1.00000
      5      -1.7896      1.00000
      6      -0.9581      1.00000
      7       0.8613      0.95460
      8       1.2097     -0.02921
      9       3.8516     -0.00000
     10       4.3497     -0.00000
     11       5.1631     -0.00000
     12       5.9758     -0.00000

 k-point   123 :       0.4500   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.2033      1.00000
      2      -5.0116      1.00000
      3      -4.2723      1.00000
      4      -4.1533      1.00000
      5      -1.7896      1.00000
      6      -0.9581      1.00000
      7       0.8612      0.95462
      8       1.2097     -0.02921
      9       3.8516     -0.00000
     10       4.3497     -0.00000
     11       5.1631     -0.00000
     12       5.9758     -0.00000

 k-point   124 :      -0.1000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.2033      1.00000
      2      -5.0116      1.00000
      3      -4.2723      1.00000
      4      -4.1533      1.00000
      5      -1.7896      1.00000
      6      -0.9581      1.00000
      7       0.8613      0.95460
      8       1.2097     -0.02921
      9       3.8516     -0.00000
     10       4.3497     -0.00000
     11       5.1631     -0.00000
     12       5.9758     -0.00000

 k-point   125 :       0.3000    0.1500    0.0000
  band No.  band energies     occupation 
      1     -10.8318      1.00000
      2      -9.9339      1.00000
      3      -7.2217      1.00000
      4      -4.8523      1.00000
      5      -1.4182      1.00000
      6       2.0148     -0.00000
      7       4.5397     -0.00000
      8       5.4251     -0.00000
      9       5.6456     -0.00000
     10       5.9756     -0.00000
     11       6.2225     -0.00000
     12       6.2367     -0.00000

 k-point   126 :       0.1500    0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.8318      1.00000
      2      -9.9339      1.00000
      3      -7.2217      1.00000
      4      -4.8523      1.00000
      5      -1.4182      1.00000
      6       2.0148     -0.00000
      7       4.5397     -0.00000
      8       5.4251     -0.00000
      9       5.6456     -0.00000
     10       5.9756     -0.00000
     11       6.2225     -0.00000
     12       6.2367     -0.00000

 k-point   127 :      -0.1500    0.1500    0.0000
  band No.  band energies     occupation 
      1     -10.8318      1.00000
      2      -9.9339      1.00000
      3      -7.2217      1.00000
      4      -4.8523      1.00000
      5      -1.4182      1.00000
      6       2.0148     -0.00000
      7       4.5397     -0.00000
      8       5.4251     -0.00000
      9       5.6456     -0.00000
     10       5.9756     -0.00000
     11       6.2225     -0.00000
     12       6.2367     -0.00000

 k-point   128 :       0.3500    0.1500    0.0000
  band No.  band energies     occupation 
      1     -10.0803      1.00000
      2      -9.1801      1.00000
      3      -6.4582      1.00000
      4      -4.0900      1.00000
      5      -0.6877      1.00000
      6       2.5313     -0.00000
      7       3.4313     -0.00000
      8       4.2408     -0.00000
      9       4.6840     -0.00000
     10       5.4793     -0.00000
     11       5.7783     -0.00000
     12       6.7180      0.00000

 k-point   129 :       0.2000    0.3500    0.0000
  band No.  band energies     occupation 
      1     -10.0803      1.00000
      2      -9.1801      1.00000
      3      -6.4582      1.00000
      4      -4.0900      1.00000
      5      -0.6877      1.00000
      6       2.5313     -0.00000
      7       3.4313     -0.00000
      8       4.2408     -0.00000
      9       4.6840     -0.00000
     10       5.4793     -0.00000
     11       5.7783     -0.00000
     12       6.7180      0.00000

 k-point   130 :      -0.1500    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0803      1.00000
      2      -9.1801      1.00000
      3      -6.4582      1.00000
      4      -4.0900      1.00000
      5      -0.6877      1.00000
      6       2.5313     -0.00000
      7       3.4313     -0.00000
      8       4.2408     -0.00000
      9       4.6840     -0.00000
     10       5.4793     -0.00000
     11       5.7783     -0.00000
     12       6.7180      0.00000

 k-point   131 :       0.2000   -0.1500    0.0000
  band No.  band energies     occupation 
      1     -10.0803      1.00000
      2      -9.1801      1.00000
      3      -6.4582      1.00000
      4      -4.0900      1.00000
      5      -0.6877      1.00000
      6       2.5313     -0.00000
      7       3.4313     -0.00000
      8       4.2408     -0.00000
      9       4.6840     -0.00000
     10       5.4793     -0.00000
     11       5.7783     -0.00000
     12       6.7180      0.00000

 k-point   132 :      -0.1500   -0.3500    0.0000
  band No.  band energies     occupation 
      1     -10.0803      1.00000
      2      -9.1801      1.00000
      3      -6.4582      1.00000
      4      -4.0900      1.00000
      5      -0.6877      1.00000
      6       2.5313     -0.00000
      7       3.4313     -0.00000
      8       4.2408     -0.00000
      9       4.6840     -0.00000
     10       5.4793     -0.00000
     11       5.7783     -0.00000
     12       6.7180      0.00000

 k-point   133 :      -0.3500   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0803      1.00000
      2      -9.1801      1.00000
      3      -6.4582      1.00000
      4      -4.0900      1.00000
      5      -0.6877      1.00000
      6       2.5313     -0.00000
      7       3.4313     -0.00000
      8       4.2408     -0.00000
      9       4.6840     -0.00000
     10       5.4793     -0.00000
     11       5.7783     -0.00000
     12       6.7180      0.00000

 k-point   134 :       0.4000    0.1500    0.0000
  band No.  band energies     occupation 
      1      -9.1773      1.00000
      2      -8.2746      1.00000
      3      -5.5438      1.00000
      4      -3.1916      1.00000
      5       0.0904      1.00000
      6       1.4124     -0.00658
      7       2.2654     -0.00000
      8       3.4978     -0.00000
      9       4.2891     -0.00000
     10       4.6408     -0.00000
     11       5.2611     -0.00000
     12       6.3810     -0.00000

 k-point   135 :       0.2500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.1773      1.00000
      2      -8.2746      1.00000
      3      -5.5438      1.00000
      4      -3.1916      1.00000
      5       0.0904      1.00000
      6       1.4124     -0.00658
      7       2.2654     -0.00000
      8       3.4978     -0.00000
      9       4.2891     -0.00000
     10       4.6408     -0.00000
     11       5.2611     -0.00000
     12       6.3810     -0.00000

 k-point   136 :      -0.1500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1773      1.00000
      2      -8.2746      1.00000
      3      -5.5438      1.00000
      4      -3.1916      1.00000
      5       0.0904      1.00000
      6       1.4124     -0.00658
      7       2.2654     -0.00000
      8       3.4978     -0.00000
      9       4.2891     -0.00000
     10       4.6408     -0.00000
     11       5.2611     -0.00000
     12       6.3810     -0.00000

 k-point   137 :       0.2500   -0.1500    0.0000
  band No.  band energies     occupation 
      1      -9.1773      1.00000
      2      -8.2746      1.00000
      3      -5.5438      1.00000
      4      -3.1916      1.00000
      5       0.0904      1.00000
      6       1.4124     -0.00658
      7       2.2654     -0.00000
      8       3.4978     -0.00000
      9       4.2891     -0.00000
     10       4.6408     -0.00000
     11       5.2611     -0.00000
     12       6.3810     -0.00000

 k-point   138 :      -0.1500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.1773      1.00000
      2      -8.2746      1.00000
      3      -5.5438      1.00000
      4      -3.1916      1.00000
      5       0.0904      1.00000
      6       1.4124     -0.00658
      7       2.2654     -0.00000
      8       3.4978     -0.00000
      9       4.2891     -0.00000
     10       4.6408     -0.00000
     11       5.2611     -0.00000
     12       6.3810     -0.00000

 k-point   139 :      -0.4000   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1773      1.00000
      2      -8.2746      1.00000
      3      -5.5438      1.00000
      4      -3.1916      1.00000
      5       0.0904      1.00000
      6       1.4124     -0.00658
      7       2.2654     -0.00000
      8       3.4978     -0.00000
      9       4.2891     -0.00000
     10       4.6408     -0.00000
     11       5.2611     -0.00000
     12       6.3810     -0.00000

 k-point   140 :       0.4500    0.1500    0.0000
  band No.  band energies     occupation 
      1      -8.1222      1.00000
      2      -7.2170      1.00000
      3      -4.4846      1.00000
      4      -2.2157      1.00000
      5      -0.6054      1.00000
      6       0.4013      1.00010
      7       1.3836     -0.01052
      8       3.0075     -0.00000
      9       3.5948     -0.00000
     10       4.3786     -0.00000
     11       4.8512     -0.00000
     12       5.5787     -0.00000

 k-point   141 :       0.3000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.1222      1.00000
      2      -7.2170      1.00000
      3      -4.4846      1.00000
      4      -2.2157      1.00000
      5      -0.6054      1.00000
      6       0.4013      1.00010
      7       1.3836     -0.01052
      8       3.0075     -0.00000
      9       3.5948     -0.00000
     10       4.3786     -0.00000
     11       4.8512     -0.00000
     12       5.5787     -0.00000

 k-point   142 :      -0.1500    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1222      1.00000
      2      -7.2170      1.00000
      3      -4.4846      1.00000
      4      -2.2157      1.00000
      5      -0.6054      1.00000
      6       0.4013      1.00010
      7       1.3836     -0.01052
      8       3.0075     -0.00000
      9       3.5948     -0.00000
     10       4.3786     -0.00000
     11       4.8512     -0.00000
     12       5.5787     -0.00000

 k-point   143 :       0.3000   -0.1500    0.0000
  band No.  band energies     occupation 
      1      -8.1222      1.00000
      2      -7.2170      1.00000
      3      -4.4846      1.00000
      4      -2.2157      1.00000
      5      -0.6054      1.00000
      6       0.4013      1.00010
      7       1.3836     -0.01052
      8       3.0075     -0.00000
      9       3.5948     -0.00000
     10       4.3786     -0.00000
     11       4.8512     -0.00000
     12       5.5787     -0.00000

 k-point   144 :      -0.1500   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.1222      1.00000
      2      -7.2170      1.00000
      3      -4.4846      1.00000
      4      -2.2157      1.00000
      5      -0.6054      1.00000
      6       0.4013      1.00010
      7       1.3836     -0.01052
      8       3.0075     -0.00000
      9       3.5948     -0.00000
     10       4.3786     -0.00000
     11       4.8512     -0.00000
     12       5.5787     -0.00000

 k-point   145 :      -0.4500   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1222      1.00000
      2      -7.2170      1.00000
      3      -4.4846      1.00000
      4      -2.2157      1.00000
      5      -0.6054      1.00000
      6       0.4013      1.00010
      7       1.3836     -0.01052
      8       3.0075     -0.00000
      9       3.5948     -0.00000
     10       4.3786     -0.00000
     11       4.8512     -0.00000
     12       5.5787     -0.00000

 k-point   146 :       0.5000    0.1500    0.0000
  band No.  band energies     occupation 
      1      -6.9150      1.00000
      2      -6.0094      1.00000
      3      -3.3202      1.00000
      4      -2.4303      1.00000
      5      -1.6579      1.00000
      6      -0.5444      1.00000
      7       1.2928     -0.02922
      8       2.4491     -0.00000
      9       3.1387     -0.00000
     10       3.8214     -0.00000
     11       4.5651     -0.00000
     12       5.7548     -0.00000

 k-point   147 :       0.3500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.9150      1.00000
      2      -6.0094      1.00000
      3      -3.3202      1.00000
      4      -2.4303      1.00000
      5      -1.6579      1.00000
      6      -0.5444      1.00000
      7       1.2928     -0.02922
      8       2.4491     -0.00000
      9       3.1387     -0.00000
     10       3.8214     -0.00000
     11       4.5651     -0.00000
     12       5.7548     -0.00000

 k-point   148 :      -0.1500    0.3500    0.0000
  band No.  band energies     occupation 
      1      -6.9150      1.00000
      2      -6.0094      1.00000
      3      -3.3202      1.00000
      4      -2.4303      1.00000
      5      -1.6579      1.00000
      6      -0.5444      1.00000
      7       1.2928     -0.02922
      8       2.4491     -0.00000
      9       3.1387     -0.00000
     10       3.8214     -0.00000
     11       4.5651     -0.00000
     12       5.7548     -0.00000

 k-point   149 :       0.3500   -0.1500    0.0000
  band No.  band energies     occupation 
      1      -6.9150      1.00000
      2      -6.0094      1.00000
      3      -3.3202      1.00000
      4      -2.4303      1.00000
      5      -1.6579      1.00000
      6      -0.5444      1.00000
      7       1.2928     -0.02922
      8       2.4491     -0.00000
      9       3.1387     -0.00000
     10       3.8214     -0.00000
     11       4.5651     -0.00000
     12       5.7548     -0.00000

 k-point   150 :      -0.1500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.9150      1.00000
      2      -6.0094      1.00000
      3      -3.3202      1.00000
      4      -2.4303      1.00000
      5      -1.6579      1.00000
      6      -0.5444      1.00000
      7       1.2928     -0.02922
      8       2.4491     -0.00000
      9       3.1387     -0.00000
     10       3.8214     -0.00000
     11       4.5651     -0.00000
     12       5.7548     -0.00000

 k-point   151 :       0.5000   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -6.9150      1.00000
      2      -6.0094      1.00000
      3      -3.3202      1.00000
      4      -2.4303      1.00000
      5      -1.6579      1.00000
      6      -0.5444      1.00000
      7       1.2928     -0.02922
      8       2.4491     -0.00000
      9       3.1387     -0.00000
     10       3.8214     -0.00000
     11       4.5651     -0.00000
     12       5.7548     -0.00000

 k-point   152 :      -0.4500    0.1500    0.0000
  band No.  band energies     occupation 
      1      -5.5616      1.00000
      2      -4.6635      1.00000
      3      -4.0471      1.00000
      4      -3.2055      1.00000
      5      -1.9027      1.00000
      6      -0.2759      1.00000
      7       0.5934      1.00727
      8       1.9328     -0.00000
      9       3.1936     -0.00000
     10       3.9208     -0.00000
     11       4.3715     -0.00000
     12       5.1946     -0.00000

 k-point   153 :       0.4000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.5616      1.00000
      2      -4.6635      1.00000
      3      -4.0471      1.00000
      4      -3.2055      1.00000
      5      -1.9027      1.00000
      6      -0.2759      1.00000
      7       0.5934      1.00727
      8       1.9328     -0.00000
      9       3.1936     -0.00000
     10       3.9208     -0.00000
     11       4.3715     -0.00000
     12       5.1946     -0.00000

 k-point   154 :      -0.1500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.5616      1.00000
      2      -4.6635      1.00000
      3      -4.0471      1.00000
      4      -3.2055      1.00000
      5      -1.9027      1.00000
      6      -0.2759      1.00000
      7       0.5934      1.00727
      8       1.9328     -0.00000
      9       3.1936     -0.00000
     10       3.9208     -0.00000
     11       4.3715     -0.00000
     12       5.1946     -0.00000

 k-point   155 :       0.4000   -0.1500    0.0000
  band No.  band energies     occupation 
      1      -5.5616      1.00000
      2      -4.6635      1.00000
      3      -4.0471      1.00000
      4      -3.2055      1.00000
      5      -1.9027      1.00000
      6      -0.2759      1.00000
      7       0.5934      1.00727
      8       1.9328     -0.00000
      9       3.1936     -0.00000
     10       3.9208     -0.00000
     11       4.3715     -0.00000
     12       5.1946     -0.00000

 k-point   156 :      -0.1500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.5616      1.00000
      2      -4.6635      1.00000
      3      -4.0471      1.00000
      4      -3.2055      1.00000
      5      -1.9027      1.00000
      6      -0.2759      1.00000
      7       0.5934      1.00727
      8       1.9328     -0.00000
      9       3.1936     -0.00000
     10       3.9208     -0.00000
     11       4.3715     -0.00000
     12       5.1946     -0.00000

 k-point   157 :       0.4500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.5616      1.00000
      2      -4.6635      1.00000
      3      -4.0471      1.00000
      4      -3.2055      1.00000
      5      -1.9027      1.00000
      6      -0.2759      1.00000
      7       0.5934      1.00727
      8       1.9328     -0.00000
      9       3.1936     -0.00000
     10       3.9208     -0.00000
     11       4.3715     -0.00000
     12       5.1946     -0.00000

 k-point   158 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2526      1.00000
      2      -8.3501      1.00000
      3      -5.6198      1.00000
      4      -3.2633      1.00000
      5       0.0705      1.00000
      6       2.4929     -0.00000
      7       2.6643     -0.00000
      8       3.3980     -0.00000
      9       3.5620     -0.00000
     10       4.0938     -0.00000
     11       5.8364     -0.00000
     12       6.1593     -0.00000

 k-point   159 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.2526      1.00000
      2      -8.3501      1.00000
      3      -5.6198      1.00000
      4      -3.2633      1.00000
      5       0.0705      1.00000
      6       2.4929     -0.00000
      7       2.6643     -0.00000
      8       3.3980     -0.00000
      9       3.5620     -0.00000
     10       4.0938     -0.00000
     11       5.8364     -0.00000
     12       6.1593     -0.00000

 k-point   160 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.2526      1.00000
      2      -8.3501      1.00000
      3      -5.6198      1.00000
      4      -3.2633      1.00000
      5       0.0705      1.00000
      6       2.4929     -0.00000
      7       2.6643     -0.00000
      8       3.3980     -0.00000
      9       3.5620     -0.00000
     10       4.0938     -0.00000
     11       5.8364     -0.00000
     12       6.1593     -0.00000

 k-point   161 :       0.4500    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.2730      1.00000
      2      -7.3681      1.00000
      3      -4.6338      1.00000
      4      -2.3215      1.00000
      5       0.4544      1.00040
      6       1.2176     -0.03187
      7       1.7734     -0.00000
      8       2.2651     -0.00000
      9       3.0390     -0.00000
     10       4.2542     -0.00000
     11       4.6816     -0.00000
     12       5.7441     -0.00000

 k-point   162 :       0.2500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.2730      1.00000
      2      -7.3681      1.00000
      3      -4.6338      1.00000
      4      -2.3215      1.00000
      5       0.4544      1.00040
      6       1.2176     -0.03187
      7       1.7734     -0.00000
      8       2.2651     -0.00000
      9       3.0390     -0.00000
     10       4.2542     -0.00000
     11       4.6816     -0.00000
     12       5.7441     -0.00000

 k-point   163 :      -0.2000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.2730      1.00000
      2      -7.3681      1.00000
      3      -4.6338      1.00000
      4      -2.3215      1.00000
      5       0.4544      1.00040
      6       1.2176     -0.03187
      7       1.7734     -0.00000
      8       2.2651     -0.00000
      9       3.0390     -0.00000
     10       4.2542     -0.00000
     11       4.6816     -0.00000
     12       5.7441     -0.00000

 k-point   164 :       0.2500   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.2730      1.00000
      2      -7.3681      1.00000
      3      -4.6338      1.00000
      4      -2.3215      1.00000
      5       0.4544      1.00040
      6       1.2176     -0.03187
      7       1.7734     -0.00000
      8       2.2651     -0.00000
      9       3.0390     -0.00000
     10       4.2542     -0.00000
     11       4.6816     -0.00000
     12       5.7441     -0.00000

 k-point   165 :      -0.2000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.2730      1.00000
      2      -7.3681      1.00000
      3      -4.6338      1.00000
      4      -2.3215      1.00000
      5       0.4544      1.00040
      6       1.2176     -0.03187
      7       1.7734     -0.00000
      8       2.2651     -0.00000
      9       3.0390     -0.00000
     10       4.2542     -0.00000
     11       4.6816     -0.00000
     12       5.7441     -0.00000

 k-point   166 :      -0.4500   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.2730      1.00000
      2      -7.3681      1.00000
      3      -4.6338      1.00000
      4      -2.3215      1.00000
      5       0.4544      1.00040
      6       1.2176     -0.03187
      7       1.7734     -0.00000
      8       2.2651     -0.00000
      9       3.0390     -0.00000
     10       4.2542     -0.00000
     11       4.6816     -0.00000
     12       5.7441     -0.00000

 k-point   167 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.1411      1.00000
      2      -6.2351      1.00000
      3      -3.5152      1.00000
      4      -1.5310      1.00000
      5      -0.9445      1.00000
      6       0.0401      1.00000
      7       1.5577     -0.00029
      8       2.2456     -0.00000
      9       2.6135     -0.00000
     10       3.0144     -0.00000
     11       4.7930     -0.00000
     12       5.5120     -0.00000

 k-point   168 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.1411      1.00000
      2      -6.2351      1.00000
      3      -3.5152      1.00000
      4      -1.5310      1.00000
      5      -0.9445      1.00000
      6       0.0401      1.00000
      7       1.5577     -0.00029
      8       2.2456     -0.00000
      9       2.6135     -0.00000
     10       3.0144     -0.00000
     11       4.7930     -0.00000
     12       5.5121     -0.00000

 k-point   169 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.1411      1.00000
      2      -6.2351      1.00000
      3      -3.5152      1.00000
      4      -1.5310      1.00000
      5      -0.9445      1.00000
      6       0.0401      1.00000
      7       1.5577     -0.00029
      8       2.2456     -0.00000
      9       2.6135     -0.00000
     10       3.0144     -0.00000
     11       4.7930     -0.00000
     12       5.5120     -0.00000

 k-point   170 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.1411      1.00000
      2      -6.2351      1.00000
      3      -3.5152      1.00000
      4      -1.5310      1.00000
      5      -0.9445      1.00000
      6       0.0401      1.00000
      7       1.5577     -0.00029
      8       2.2456     -0.00000
      9       2.6135     -0.00000
     10       3.0144     -0.00000
     11       4.7930     -0.00000
     12       5.5119     -0.00000

 k-point   171 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.1411      1.00000
      2      -6.2351      1.00000
      3      -3.5152      1.00000
      4      -1.5310      1.00000
      5      -0.9445      1.00000
      6       0.0401      1.00000
      7       1.5577     -0.00029
      8       2.2456     -0.00000
      9       2.6135     -0.00000
     10       3.0144     -0.00000
     11       4.7930     -0.00000
     12       5.5119     -0.00000

 k-point   172 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.1411      1.00000
      2      -6.2351      1.00000
      3      -3.5152      1.00000
      4      -1.5310      1.00000
      5      -0.9445      1.00000
      6       0.0401      1.00000
      7       1.5577     -0.00029
      8       2.2456     -0.00000
      9       2.6135     -0.00000
     10       3.0144     -0.00000
     11       4.7930     -0.00000
     12       5.5121     -0.00000

 k-point   173 :      -0.4500    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.8593      1.00000
      2      -4.9560      1.00000
      3      -2.8954      1.00000
      4      -2.3754      1.00000
      5      -1.8162      1.00000
      6       0.1816      1.00000
      7       0.8183      1.01306
      8       1.5916     -0.00012
      9       2.5035     -0.00000
     10       3.4987     -0.00000
     11       3.6120     -0.00000
     12       5.2741     -0.00000

 k-point   174 :       0.3500   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.8593      1.00000
      2      -4.9560      1.00000
      3      -2.8954      1.00000
      4      -2.3754      1.00000
      5      -1.8162      1.00000
      6       0.1816      1.00000
      7       0.8183      1.01306
      8       1.5916     -0.00012
      9       2.5035     -0.00000
     10       3.4987     -0.00000
     11       3.6120     -0.00000
     12       5.2741     -0.00000

 k-point   175 :      -0.2000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -5.8593      1.00000
      2      -4.9560      1.00000
      3      -2.8954      1.00000
      4      -2.3754      1.00000
      5      -1.8162      1.00000
      6       0.1816      1.00000
      7       0.8183      1.01305
      8       1.5916     -0.00012
      9       2.5035     -0.00000
     10       3.4987     -0.00000
     11       3.6120     -0.00000
     12       5.2741     -0.00000

 k-point   176 :       0.3500   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.8593      1.00000
      2      -4.9560      1.00000
      3      -2.8954      1.00000
      4      -2.3754      1.00000
      5      -1.8162      1.00000
      6       0.1816      1.00000
      7       0.8183      1.01305
      8       1.5916     -0.00012
      9       2.5035     -0.00000
     10       3.4987     -0.00000
     11       3.6120     -0.00000
     12       5.2741     -0.00000

 k-point   177 :      -0.2000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.8593      1.00000
      2      -4.9560      1.00000
      3      -2.8954      1.00000
      4      -2.3754      1.00000
      5      -1.8162      1.00000
      6       0.1816      1.00000
      7       0.8183      1.01305
      8       1.5916     -0.00012
      9       2.5035     -0.00000
     10       3.4987     -0.00000
     11       3.6120     -0.00000
     12       5.2741     -0.00000

 k-point   178 :       0.4500   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -5.8593      1.00000
      2      -4.9560      1.00000
      3      -2.8954      1.00000
      4      -2.3754      1.00000
      5      -1.8162      1.00000
      6       0.1816      1.00000
      7       0.8183      1.01306
      8       1.5916     -0.00012
      9       2.5035     -0.00000
     10       3.4987     -0.00000
     11       3.6120     -0.00000
     12       5.2741     -0.00000

 k-point   179 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -4.5267      1.00000
      2      -4.3337      1.00000
      3      -3.5940      1.00000
      4      -3.4890      1.00000
      5      -1.1449      1.00000
      6      -0.3171      1.00000
      7       1.0611      0.25499
      8       1.3487     -0.01686
      9       2.2069     -0.00000
     10       2.9231     -0.00000
     11       4.5871     -0.00000
     12       5.0023     -0.00000

 k-point   180 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5267      1.00000
      2      -4.3337      1.00000
      3      -3.5940      1.00000
      4      -3.4890      1.00000
      5      -1.1449      1.00000
      6      -0.3171      1.00000
      7       1.0611      0.25501
      8       1.3487     -0.01686
      9       2.2069     -0.00000
     10       2.9231     -0.00000
     11       4.5871     -0.00000
     12       5.0025     -0.00000

 k-point   181 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5267      1.00000
      2      -4.3337      1.00000
      3      -3.5940      1.00000
      4      -3.4890      1.00000
      5      -1.1449      1.00000
      6      -0.3171      1.00000
      7       1.0611      0.25499
      8       1.3487     -0.01686
      9       2.2069     -0.00000
     10       2.9231     -0.00000
     11       4.5871     -0.00000
     12       5.0023     -0.00000

 k-point   182 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.2165      1.00000
      2      -6.3104      1.00000
      3      -3.5850      1.00000
      4      -1.4055      1.00000
      5       0.0968      1.00000
      6       0.4256      1.00019
      7       1.1372      0.04573
      8       1.3702     -0.01244
      9       2.4166     -0.00000
     10       3.5793     -0.00000
     11       4.3863     -0.00000
     12       5.3745     -0.00000

 k-point   183 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.2165      1.00000
      2      -6.3104      1.00000
      3      -3.5850      1.00000
      4      -1.4055      1.00000
      5       0.0968      1.00000
      6       0.4256      1.00019
      7       1.1372      0.04573
      8       1.3702     -0.01244
      9       2.4166     -0.00000
     10       3.5793     -0.00000
     11       4.3863     -0.00000
     12       5.3745     -0.00000

 k-point   184 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.2165      1.00000
      2      -6.3104      1.00000
      3      -3.5850      1.00000
      4      -1.4055      1.00000
      5       0.0968      1.00000
      6       0.4256      1.00019
      7       1.1372      0.04573
      8       1.3702     -0.01244
      9       2.4166     -0.00000
     10       3.5793     -0.00000
     11       4.3863     -0.00000
     12       5.3745     -0.00000

 k-point   185 :      -0.4500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.0092      1.00000
      2      -5.1046      1.00000
      3      -2.4467      1.00000
      4      -1.5504      1.00000
      5      -0.8388      1.00000
      6      -0.1714      1.00000
      7       0.3126      1.00001
      8       1.0663      0.23421
      9       2.3161     -0.00000
     10       3.3700     -0.00000
     11       3.8331     -0.00000
     12       4.6368     -0.00000

 k-point   186 :       0.3000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.0092      1.00000
      2      -5.1046      1.00000
      3      -2.4467      1.00000
      4      -1.5504      1.00000
      5      -0.8388      1.00000
      6      -0.1714      1.00000
      7       0.3126      1.00001
      8       1.0663      0.23420
      9       2.3161     -0.00000
     10       3.3700     -0.00000
     11       3.8331     -0.00000
     12       4.6368     -0.00000

 k-point   187 :      -0.2500    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.0092      1.00000
      2      -5.1046      1.00000
      3      -2.4467      1.00000
      4      -1.5504      1.00000
      5      -0.8388      1.00000
      6      -0.1714      1.00000
      7       0.3126      1.00001
      8       1.0663      0.23419
      9       2.3161     -0.00000
     10       3.3700     -0.00000
     11       3.8331     -0.00000
     12       4.6368     -0.00000

 k-point   188 :       0.3000   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.0092      1.00000
      2      -5.1046      1.00000
      3      -2.4467      1.00000
      4      -1.5504      1.00000
      5      -0.8388      1.00000
      6      -0.1714      1.00000
      7       0.3126      1.00001
      8       1.0663      0.23419
      9       2.3161     -0.00000
     10       3.3700     -0.00000
     11       3.8331     -0.00000
     12       4.6368     -0.00000

 k-point   189 :      -0.2500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.0092      1.00000
      2      -5.1046      1.00000
      3      -2.4467      1.00000
      4      -1.5504      1.00000
      5      -0.8388      1.00000
      6      -0.1714      1.00000
      7       0.3126      1.00001
      8       1.0663      0.23421
      9       2.3161     -0.00000
     10       3.3700     -0.00000
     11       3.8331     -0.00000
     12       4.6368     -0.00000

 k-point   190 :       0.4500   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.0092      1.00000
      2      -5.1046      1.00000
      3      -2.4467      1.00000
      4      -1.5504      1.00000
      5      -0.8388      1.00000
      6      -0.1714      1.00000
      7       0.3126      1.00001
      8       1.0663      0.23420
      9       2.3161     -0.00000
     10       3.3700     -0.00000
     11       3.8331     -0.00000
     12       4.6368     -0.00000

 k-point   191 :      -0.4000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.6584      1.00000
      2      -3.7642      1.00000
      3      -3.1541      1.00000
      4      -2.3243      1.00000
      5      -1.0719      1.00000
      6      -0.2590      1.00000
      7       0.4545      1.00040
      8       0.6131      1.00991
      9       1.9753     -0.00000
     10       3.0560     -0.00000
     11       3.7238     -0.00000
     12       4.6443     -0.00000

 k-point   192 :       0.3500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.6584      1.00000
      2      -3.7642      1.00000
      3      -3.1541      1.00000
      4      -2.3243      1.00000
      5      -1.0719      1.00000
      6      -0.2590      1.00000
      7       0.4545      1.00040
      8       0.6131      1.00991
      9       1.9753     -0.00000
     10       3.0560     -0.00000
     11       3.7238     -0.00000
     12       4.6443     -0.00000

 k-point   193 :      -0.2500    0.3500    0.0000
  band No.  band energies     occupation 
      1      -4.6584      1.00000
      2      -3.7642      1.00000
      3      -3.1541      1.00000
      4      -2.3243      1.00000
      5      -1.0719      1.00000
      6      -0.2590      1.00000
      7       0.4545      1.00040
      8       0.6131      1.00991
      9       1.9753     -0.00000
     10       3.0560     -0.00000
     11       3.7238     -0.00000
     12       4.6443     -0.00000

 k-point   194 :       0.3500   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.6584      1.00000
      2      -3.7642      1.00000
      3      -3.1541      1.00000
      4      -2.3243      1.00000
      5      -1.0719      1.00000
      6      -0.2590      1.00000
      7       0.4545      1.00040
      8       0.6131      1.00991
      9       1.9753     -0.00000
     10       3.0560     -0.00000
     11       3.7238     -0.00000
     12       4.6443     -0.00000

 k-point   195 :      -0.2500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.6584      1.00000
      2      -3.7642      1.00000
      3      -3.1541      1.00000
      4      -2.3243      1.00000
      5      -1.0719      1.00000
      6      -0.2590      1.00000
      7       0.4545      1.00040
      8       0.6131      1.00991
      9       1.9753     -0.00000
     10       3.0560     -0.00000
     11       3.7238     -0.00000
     12       4.6443     -0.00000

 k-point   196 :       0.4000   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -4.6584      1.00000
      2      -3.7642      1.00000
      3      -3.1541      1.00000
      4      -2.3243      1.00000
      5      -1.0719      1.00000
      6      -0.2590      1.00000
      7       0.4545      1.00040
      8       0.6131      1.00991
      9       1.9753     -0.00000
     10       3.0560     -0.00000
     11       3.7238     -0.00000
     12       4.6443     -0.00000

 k-point   197 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -4.7307      1.00000
      2      -3.8335      1.00000
      3      -1.9273      1.00000
      4      -1.6554      1.00000
      5      -1.3208      1.00000
      6      -1.0040      1.00000
      7      -0.5063      1.00000
      8       1.1764     -0.00825
      9       2.0953     -0.00000
     10       2.5635     -0.00000
     11       4.2883     -0.00000
     12       4.3993     -0.00000

 k-point   198 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.7307      1.00000
      2      -3.8335      1.00000
      3      -1.9273      1.00000
      4      -1.6554      1.00000
      5      -1.3208      1.00000
      6      -1.0040      1.00000
      7      -0.5063      1.00000
      8       1.1764     -0.00825
      9       2.0953     -0.00000
     10       2.5635     -0.00000
     11       4.2883     -0.00000
     12       4.3993     -0.00000

 k-point   199 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -4.7307      1.00000
      2      -3.8335      1.00000
      3      -1.9273      1.00000
      4      -1.6554      1.00000
      5      -1.3208      1.00000
      6      -1.0040      1.00000
      7      -0.5063      1.00000
      8       1.1764     -0.00826
      9       2.0953     -0.00000
     10       2.5635     -0.00000
     11       4.2883     -0.00000
     12       4.3993     -0.00000

 k-point   200 :      -0.3500    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.4130      1.00000
      2      -3.2133      1.00000
      3      -2.4808      1.00000
      4      -2.4030      1.00000
      5      -1.8069      1.00000
      6      -1.0608      1.00000
      7       0.0961      1.00000
      8       0.6005      1.00811
      9       2.1968     -0.00000
     10       2.9221     -0.00000
     11       3.1299     -0.00000
     12       4.3119     -0.00000

 k-point   201 :       0.3500   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -3.4130      1.00000
      2      -3.2133      1.00000
      3      -2.4808      1.00000
      4      -2.4030      1.00000
      5      -1.8069      1.00000
      6      -1.0608      1.00000
      7       0.0961      1.00000
      8       0.6005      1.00811
      9       2.1968     -0.00000
     10       2.9221     -0.00000
     11       3.1299     -0.00000
     12       4.3119     -0.00000

 k-point   202 :      -0.3000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -3.4130      1.00000
      2      -3.2133      1.00000
      3      -2.4808      1.00000
      4      -2.4030      1.00000
      5      -1.8069      1.00000
      6      -1.0608      1.00000
      7       0.0961      1.00000
      8       0.6005      1.00811
      9       2.1968     -0.00000
     10       2.9221     -0.00000
     11       3.1299     -0.00000
     12       4.3119     -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
  8.141  13.901   0.000  -0.002  -0.000   0.000  -0.005   0.000
 13.901  23.728   0.000  -0.003  -0.000   0.000  -0.009   0.000
  0.000   0.000   1.877   0.000   0.000   5.474   0.000   0.000
 -0.002  -0.003   0.000   1.878   0.000   0.000   5.477   0.000
 -0.000  -0.000   0.000   0.000   1.877   0.000   0.000   5.474
  0.000   0.000   5.474   0.000   0.000  15.817   0.000   0.000
 -0.005  -0.009   0.000   5.477   0.000   0.000  15.825   0.000
  0.000   0.000   0.000   0.000   5.474   0.000   0.000  15.817
 pseudopotential strength for first ion, spin component:           2
  8.141  13.901   0.000  -0.002  -0.000   0.000  -0.005  -0.000
 13.901  23.728   0.000  -0.003  -0.000   0.000  -0.009  -0.000
  0.000   0.000   1.877   0.000   0.000   5.474   0.000   0.000
 -0.002  -0.003   0.000   1.878   0.000   0.000   5.477   0.000
 -0.000  -0.000   0.000   0.000   1.877   0.000   0.000   5.474
  0.000   0.000   5.474   0.000   0.000  15.817   0.000   0.000
 -0.005  -0.009   0.000   5.477   0.000   0.000  15.825   0.000
 -0.000  -0.000   0.000   0.000   5.474   0.000   0.000  15.817
 total augmentation occupancy for first ion, spin component:           1
117.109 -62.536   0.000  -0.019   0.000  -0.000  -0.031  -0.000
-62.536  33.394  -0.000   0.000  -0.000   0.000   0.018   0.000
  0.000  -0.000   2.092  -0.000  -0.000  -0.325   0.000   0.000
 -0.019   0.000  -0.000   1.679  -0.000   0.000  -0.258   0.000
  0.000  -0.000  -0.000  -0.000   2.092   0.000   0.000  -0.325
 -0.000   0.000  -0.325   0.000   0.000   0.050  -0.000  -0.000
 -0.031   0.018   0.000  -0.258   0.000  -0.000   0.040  -0.000
 -0.000   0.000   0.000   0.000  -0.325  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.002   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.001  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   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      0.0013: real time      0.0013
    FORHF :  cpu time   1230.1183: real time   1233.6592
    FORNL :  cpu time      0.3237: real time      0.3250
    FORCOR:  cpu time      1.3368: real time      1.3395
    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
 -----------------------------------------------------------------------------------------------
   0.428E-05 0.706E-08 0.195E+03   0.445E-13 0.270E-13 -.194E+03   -.507E-05 -.980E-07 -.127E+01
   -.721E-06 -.164E-05 0.622E+02   -.937E-13 -.567E-13 -.626E+02   0.887E-06 0.171E-05 0.118E+01
   -.765E-06 0.264E-05 -.580E+02   0.135E-12 0.717E-13 0.590E+02   0.132E-05 -.273E-05 -.248E+01
   -.189E-05 0.321E-05 -.199E+03   -.850E-13 -.456E-13 0.197E+03   0.260E-05 -.304E-05 0.255E+01
 -----------------------------------------------------------------------------------------------
   0.733E-06 0.432E-05 0.237E-01   0.466E-15 -.363E-14 0.000E+00   -.259E-06 -.416E-05 -.215E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000     -0.207908
      1.42873      0.82488      2.33311        -0.000001     -0.000000      0.723232
      2.85746      1.64976      4.96621         0.000002      0.000001     -1.386877
      0.00000      0.00000      7.09932        -0.000001     -0.000000      0.871553
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000275


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.74634846 eV

  energy  without entropy=      -10.74300941  energy(sigma->0) =      -10.74523544
 


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


    POTLOK:  cpu time      1.3458: real time      1.3487


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


 writing wavefunctions
     LOOP+:  cpu time  44319.2333: real time  44448.9620
    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):    44328.652
                            User time (sec):    40452.271
                          System time (sec):     3876.380
                         Elapsed time (sec):    44458.896
  
                   Maximum memory used (kb):      350692.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       264862
                          Major page faults:            1
                 Voluntary context switches:          801
