 vasp.6.3.2 27Jun22 (build Jan 30 2023 11:23:05) complex                        
  
 executed on             LinuxIFC date 2023.03.22  14:25:23
 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-   3 2.86   1 2.86   1 2.86   3 2.86   1 2.86   3 2.86
   3  0.667  0.667  0.212-   2 2.86   2 2.86   2 2.86   4 2.98   4 2.98   4 2.98
   4  0.000  0.000  0.325-   3 2.98   3 2.98   3 2.98
 

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  0.212107129
     0.000000000  0.000000000  0.324979086

  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  0.21210713
   0.00000000  0.00000000  0.32497909
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.42872988  0.82487758  2.33310613
   2.85745977  1.64975517  4.66621226
   0.00000000  0.00000000  7.14931839
 


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


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

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

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


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


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

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

 real space projection operators:
  total allocation   :        354.73 KBytes
  max/ min on nodes  :        106.03         70.88

 Maximum index for augmentation-charges in exchange          388
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0    92951. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       9769. kBytes
   fftplans  :       5088. kBytes
   grid      :       3656. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:        217. kBytes
   wavefun   :      44211. kBytes
 
     INWAV:  cpu time      1.1944: real time      1.1980
 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         7095 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0014: real time      0.0014


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


vdW kernel read from vdw_kernel.bindat
  0.0000  0.2424  0.5071  0.7962  1.1119  1.4567  1.8333  2.2446  2.6937  3.1842
  3.7199  4.3049  4.9438  5.6415  6.4036  7.2358  8.1446  9.1372 10.2212 11.4050
 12.6979 14.1099 15.6519 17.3360 19.1751 21.1837 23.3773 25.7729 28.3892 31.2465
 34.3669 37.7748 41.4965 45.5611 50.0000
 
    POTLOK:  cpu time      0.8884: real time      0.8913
    SETDIJ:  cpu time      0.7995: real time      0.8011
    TRIAL :  cpu time   1855.7884: real time   1862.8562
    CORREC:  cpu time      0.0063: real time      0.0063
    CHARGE:  cpu time      0.3113: real time      0.3125
    --------------------------------------------
      LOOP:  cpu time   1857.8090: real time   1864.9006

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1013286E+02  (-0.1238898E+00)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.1715550 magnetization       0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       848.32322376
  -Hartree energ DENC   =     -1061.72000054
  -exchange      EXHF   =        26.26432984
  -V(xc)+E(xc)   XCENC  =       -67.03624654
  PAW double counting   =       329.88564833     -249.13049516
  entropy T*S    EENTRO =        -0.00167166
  eigenvalues    EBANDS =       -51.72885777
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.13285554 eV

  energy without entropy =      -10.13118388  energy(sigma->0) =      -10.13229832
  exchange ACFDT corr.  =        -0.00176967  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5237: real time      0.5254
    SETDIJ:  cpu time      0.7975: real time      0.7991
    TRIAL :  cpu time   1841.7318: real time   1848.9155
    CORREC:  cpu time      0.0064: real time      0.0064
    CHARGE:  cpu time      0.3239: real time      0.3252
    --------------------------------------------
      LOOP:  cpu time   1843.3838: real time   1850.5720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1151395E+00  (-0.1567851E+00)
 number of electron      12.0000000 magnetization      -0.0000013
 augmentation part       -0.1490961 magnetization       0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       848.32322376
  -Hartree energ DENC   =     -1061.24131160
  -exchange      EXHF   =        26.26545685
  -V(xc)+E(xc)   XCENC  =       -67.01631787
  PAW double counting   =       483.45237365     -402.68178461
  entropy T*S    EENTRO =        -0.00182929
  eigenvalues    EBANDS =       -52.35900848
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.24799508 eV

  energy without entropy =      -10.24616579  energy(sigma->0) =      -10.24738532
  exchange ACFDT corr.  =        -0.00196011  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5234: real time      0.5251
    SETDIJ:  cpu time      0.8002: real time      0.8018
    TRIAL :  cpu time   1835.2088: real time   1842.3453
    CORREC:  cpu time      0.0062: real time      0.0062
    CHARGE:  cpu time      0.3098: real time      0.3111
    --------------------------------------------
      LOOP:  cpu time   1836.8489: real time   1843.9899

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1407346E+00  (-0.1410957E+00)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.1258353 magnetization       0.0000037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       848.32322376
  -Hartree energ DENC   =     -1060.81287791
  -exchange      EXHF   =        26.27049138
  -V(xc)+E(xc)   XCENC  =       -66.98923856
  PAW double counting   =       949.16212523     -868.37225586
  entropy T*S    EENTRO =        -0.00187045
  eigenvalues    EBANDS =       -52.97941335
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.38872972 eV

  energy without entropy =      -10.38685927  energy(sigma->0) =      -10.38810624
  exchange ACFDT corr.  =        -0.00200610  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5233: real time      0.5251
    SETDIJ:  cpu time      0.7968: real time      0.7984
    TRIAL :  cpu time   1834.7196: real time   1841.8432
    CORREC:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      0.3133: real time      0.3146
    --------------------------------------------
      LOOP:  cpu time   1836.3595: real time   1843.4878

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1261474E+00  (-0.1172735E+00)
 number of electron      12.0000000 magnetization       0.0000007
 augmentation part       -0.1045935 magnetization       0.0000022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       848.32322376
  -Hartree energ DENC   =     -1060.71143893
  -exchange      EXHF   =        26.28046048
  -V(xc)+E(xc)   XCENC  =       -66.96432552
  PAW double counting   =      2054.07958474    -1973.27438107
  entropy T*S    EENTRO =        -0.00177941
  eigenvalues    EBANDS =       -53.25717497
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.51487708 eV

  energy without entropy =      -10.51309767  energy(sigma->0) =      -10.51428394
  exchange ACFDT corr.  =        -0.00183902  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5230: real time      0.5247
    SETDIJ:  cpu time      0.7991: real time      0.8008
    TRIAL :  cpu time   1834.8021: real time   1842.0230
    CORREC:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      0.3080: real time      0.3092
    --------------------------------------------
      LOOP:  cpu time   1836.4385: real time   1843.6641

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1061673E+00  (-0.9766989E-01)
 number of electron      12.0000000 magnetization       0.0000019
 augmentation part       -0.0861341 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       848.32322376
  -Hartree energ DENC   =     -1060.89359541
  -exchange      EXHF   =        26.29278124
  -V(xc)+E(xc)   XCENC  =       -66.94719721
  PAW double counting   =      4192.42443200    -4111.61165321
  entropy T*S    EENTRO =        -0.00159905
  eigenvalues    EBANDS =       -53.21830098
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.62104435 eV

  energy without entropy =      -10.61944530  energy(sigma->0) =      -10.62051133
  exchange ACFDT corr.  =        -0.00172745  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5228: real time      0.5245
    SETDIJ:  cpu time      0.8001: real time      0.8017
    TRIAL :  cpu time   1809.3140: real time   1816.3848
    CORREC:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      0.3180: real time      0.3193
    --------------------------------------------
      LOOP:  cpu time   1810.9613: real time   1818.0366

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8896662E-01  (-0.7982016E-01)
 number of electron      12.0000000 magnetization       0.0000028
 augmentation part       -0.0701127 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       848.32322376
  -Hartree energ DENC   =     -1061.16548270
  -exchange      EXHF   =        26.30320643
  -V(xc)+E(xc)   XCENC  =       -66.93944307
  PAW double counting   =      7704.23570339    -7623.42324982
  entropy T*S    EENTRO =        -0.00138386
  eigenvalues    EBANDS =       -53.05341479
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.71001097 eV

  energy without entropy =      -10.70862711  energy(sigma->0) =      -10.70954968
  exchange ACFDT corr.  =        -0.00153315  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5218: real time      0.5234
    SETDIJ:  cpu time      0.7986: real time      0.8003
    TRIAL :  cpu time   1783.5307: real time   1790.7823
    CORREC:  cpu time      0.0059: real time      0.0060
    CHARGE:  cpu time      0.3253: real time      0.3268
    --------------------------------------------
      LOOP:  cpu time   1785.1827: real time   1792.4393

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7216718E-01  (-0.6174107E-01)
 number of electron      12.0000000 magnetization       0.0000034
 augmentation part       -0.0558882 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       848.32322376
  -Hartree energ DENC   =     -1061.36941028
  -exchange      EXHF   =        26.30891846
  -V(xc)+E(xc)   XCENC  =       -66.93916348
  PAW double counting   =     12831.36419691   -12750.55763776
  entropy T*S    EENTRO =        -0.00116935
  eigenvalues    EBANDS =       -52.92196678
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.78217815 eV

  energy without entropy =      -10.78100880  energy(sigma->0) =      -10.78178836
  exchange ACFDT corr.  =        -0.00133114  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5214: real time      0.5234
    SETDIJ:  cpu time      0.7971: real time      0.7990
    TRIAL :  cpu time   1781.8586: real time   1788.7063
    CORREC:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      0.3105: real time      0.3117
    --------------------------------------------
      LOOP:  cpu time   1783.4940: real time   1790.3468

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5503393E-01  (-0.4476207E-01)
 number of electron      12.0000000 magnetization       0.0000038
 augmentation part       -0.0430599 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       848.32322376
  -Hartree energ DENC   =     -1061.45563731
  -exchange      EXHF   =        26.31005055
  -V(xc)+E(xc)   XCENC  =       -66.94263664
  PAW double counting   =     19731.34341327   -19650.54497508
  entropy T*S    EENTRO =        -0.00096947
  eigenvalues    EBANDS =       -52.88052615
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.83721207 eV

  energy without entropy =      -10.83624260  energy(sigma->0) =      -10.83688892
  exchange ACFDT corr.  =        -0.00118115  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5220: real time      0.5238
    SETDIJ:  cpu time      0.7993: real time      0.8009
    TRIAL :  cpu time   1773.3851: real time   1780.2302
    CORREC:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      0.3132: real time      0.3145
    --------------------------------------------
      LOOP:  cpu time   1775.0260: real time   1781.8757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3930414E-01  (-0.3033769E-01)
 number of electron      12.0000000 magnetization       0.0000040
 augmentation part       -0.0317158 magnetization       0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       848.32322376
  -Hartree energ DENC   =     -1061.46490675
  -exchange      EXHF   =        26.30895787
  -V(xc)+E(xc)   XCENC  =       -66.94627490
  PAW double counting   =     28426.68063530   -28345.88966765
  entropy T*S    EENTRO =        -0.00078842
  eigenvalues    EBANDS =       -52.89855925
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87651622 eV

  energy without entropy =      -10.87572779  energy(sigma->0) =      -10.87625341
  exchange ACFDT corr.  =        -0.00104198  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5235: real time      0.5252
    SETDIJ:  cpu time      0.7995: real time      0.8011
    TRIAL :  cpu time   1770.0711: real time   1776.9998
    CORREC:  cpu time      0.0058: real time      0.0059
    CHARGE:  cpu time      0.3141: real time      0.3154
    --------------------------------------------
      LOOP:  cpu time   1771.7144: real time   1778.6477

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2619540E-01  (-0.1886263E-01)
 number of electron      12.0000000 magnetization       0.0000041
 augmentation part       -0.0222748 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       848.32322376
  -Hartree energ DENC   =     -1061.46930397
  -exchange      EXHF   =        26.30815066
  -V(xc)+E(xc)   XCENC  =       -66.94815637
  PAW double counting   =     38577.31217379   -38496.52675441
  entropy T*S    EENTRO =        -0.00062889
  eigenvalues    EBANDS =       -52.91230153
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90271162 eV

  energy without entropy =      -10.90208272  energy(sigma->0) =      -10.90250199
  exchange ACFDT corr.  =        -0.00094131  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5216: real time      0.5232
    SETDIJ:  cpu time      0.7998: real time      0.8013
    TRIAL :  cpu time   1770.7385: real time   1777.6806
    CORREC:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      0.3153: real time      0.3165
    --------------------------------------------
      LOOP:  cpu time   1772.3812: real time   1779.3278

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1594616E-01  (-0.1055998E-01)
 number of electron      12.0000000 magnetization       0.0000042
 augmentation part       -0.0150116 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       848.32322376
  -Hartree energ DENC   =     -1061.50376623
  -exchange      EXHF   =        26.30851222
  -V(xc)+E(xc)   XCENC  =       -66.94842772
  PAW double counting   =     49287.74293972   -49206.96133052
  entropy T*S    EENTRO =        -0.00049212
  eigenvalues    EBANDS =       -52.89022501
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91865778 eV

  energy without entropy =      -10.91816567  energy(sigma->0) =      -10.91849374
  exchange ACFDT corr.  =        -0.00084442  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5217: real time      0.5234
    SETDIJ:  cpu time      0.8026: real time      0.8044
    TRIAL :  cpu time   1774.3113: real time   1781.2459
    CORREC:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      0.3090: real time      0.3102
    --------------------------------------------
      LOOP:  cpu time   1775.9508: real time   1782.8902

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8703233E-02  (-0.5292186E-02)
 number of electron      12.0000000 magnetization       0.0000043
 augmentation part       -0.0098433 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       848.32322376
  -Hartree energ DENC   =     -1061.54915239
  -exchange      EXHF   =        26.30943411
  -V(xc)+E(xc)   XCENC  =       -66.94826068
  PAW double counting   =     59383.26043140   -59302.48164828
  entropy T*S    EENTRO =        -0.00037636
  eigenvalues    EBANDS =       -52.85194171
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92736102 eV

  energy without entropy =      -10.92698466  energy(sigma->0) =      -10.92723556
  exchange ACFDT corr.  =        -0.00076452  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5221: real time      0.5237
    SETDIJ:  cpu time      0.8004: real time      0.8020
    TRIAL :  cpu time   1773.8155: real time   1780.6372
    CORREC:  cpu time      0.0056: real time      0.0056
    CHARGE:  cpu time      0.3085: real time      0.3097
    --------------------------------------------
      LOOP:  cpu time   1775.4524: real time   1782.2786

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4231325E-02  (-0.2361233E-02)
 number of electron      12.0000000 magnetization       0.0000043
 augmentation part       -0.0064241 magnetization      -0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       848.32322376
  -Hartree energ DENC   =     -1061.57778246
  -exchange      EXHF   =        26.31018583
  -V(xc)+E(xc)   XCENC  =       -66.94849488
  PAW double counting   =     67903.51076635   -67822.73437740
  entropy T*S    EENTRO =        -0.00027832
  eigenvalues    EBANDS =       -52.82578206
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93159234 eV

  energy without entropy =      -10.93131402  energy(sigma->0) =      -10.93149957
  exchange ACFDT corr.  =        -0.00071435  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5230: real time      0.5246
    SETDIJ:  cpu time      0.8022: real time      0.8038
    TRIAL :  cpu time   1774.9223: real time   1781.6664
    CORREC:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      0.3089: real time      0.3102
    --------------------------------------------
      LOOP:  cpu time   1776.5626: real time   1783.3112

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1814981E-02  (-0.9278795E-03)
 number of electron      12.0000000 magnetization       0.0000043
 augmentation part       -0.0043197 magnetization      -0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       848.32322376
  -Hartree energ DENC   =     -1061.58603558
  -exchange      EXHF   =        26.31060620
  -V(xc)+E(xc)   XCENC  =       -66.94918047
  PAW double counting   =     74370.78186018   -74290.00776692
  entropy T*S    EENTRO =        -0.00019512
  eigenvalues    EBANDS =       -52.81688104
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93340732 eV

  energy without entropy =      -10.93321220  energy(sigma->0) =      -10.93334228
  exchange ACFDT corr.  =        -0.00066054  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5214: real time      0.5231
    SETDIJ:  cpu time      0.8020: real time      0.8035
    TRIAL :  cpu time   1774.4865: real time   1781.3068
    CORREC:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      0.3079: real time      0.3092
    --------------------------------------------
      LOOP:  cpu time   1776.1239: real time   1782.9487

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6816315E-03  (-0.3383462E-03)
 number of electron      12.0000000 magnetization       0.0000042
 augmentation part       -0.0031343 magnetization      -0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       848.32322376
  -Hartree energ DENC   =     -1061.58686734
  -exchange      EXHF   =        26.31090077
  -V(xc)+E(xc)   XCENC  =       -66.94992738
  PAW double counting   =     78772.77568603   -78692.00333795
  entropy T*S    EENTRO =        -0.00012470
  eigenvalues    EBANDS =       -52.81461660
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93408895 eV

  energy without entropy =      -10.93396425  energy(sigma->0) =      -10.93404739
  exchange ACFDT corr.  =        -0.00061907  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5216: real time      0.5233
    SETDIJ:  cpu time      0.7971: real time      0.7988
    TRIAL :  cpu time   1774.4839: real time   1781.4220
    CORREC:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      0.3085: real time      0.3097
    --------------------------------------------
      LOOP:  cpu time   1776.1173: real time   1783.0601

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2414315E-03  (-0.1392067E-03)
 number of electron      12.0000000 magnetization       0.0000041
 augmentation part       -0.0025521 magnetization      -0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       848.32322376
  -Hartree energ DENC   =     -1061.58929634
  -exchange      EXHF   =        26.31124485
  -V(xc)+E(xc)   XCENC  =       -66.95043889
  PAW double counting   =     81417.12541497   -81336.35420327
  entropy T*S    EENTRO =        -0.00006524
  eigenvalues    EBANDS =       -52.81119564
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93433038 eV

  energy without entropy =      -10.93426514  energy(sigma->0) =      -10.93430864
  exchange ACFDT corr.  =        -0.00058230  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5213: real time      0.5231
    SETDIJ:  cpu time      0.7948: real time      0.7965
    TRIAL :  cpu time   1775.7287: real time   1782.6801
    CORREC:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      0.3098: real time      0.3111
    --------------------------------------------
      LOOP:  cpu time   1777.3609: real time   1784.3170

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1043113E-03  (-0.8049769E-04)
 number of electron      12.0000000 magnetization       0.0000039
 augmentation part       -0.0023368 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       848.32322376
  -Hartree energ DENC   =     -1061.59293318
  -exchange      EXHF   =        26.31164766
  -V(xc)+E(xc)   XCENC  =       -66.95069637
  PAW double counting   =     82772.79396726   -82692.02330802
  entropy T*S    EENTRO =        -0.00001504
  eigenvalues    EBANDS =       -52.80731544
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93443470 eV

  energy without entropy =      -10.93441966  energy(sigma->0) =      -10.93442968
  exchange ACFDT corr.  =        -0.00055198  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5221: real time      0.5238
    SETDIJ:  cpu time      0.7959: real time      0.7975
    TRIAL :  cpu time   1773.0234: real time   1779.8550
    CORREC:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      0.3090: real time      0.3103
    --------------------------------------------
      LOOP:  cpu time   1774.6568: real time   1781.4930

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6703200E-04  (-0.5854130E-04)
 number of electron      12.0000000 magnetization       0.0000037
 augmentation part       -0.0023223 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       848.32322376
  -Hartree energ DENC   =     -1061.59578378
  -exchange      EXHF   =        26.31205834
  -V(xc)+E(xc)   XCENC  =       -66.95080170
  PAW double counting   =     83306.73461512   -83225.96421744
  entropy T*S    EENTRO =         0.00002738
  eigenvalues    EBANDS =       -52.80462587
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93450173 eV

  energy without entropy =      -10.93452910  energy(sigma->0) =      -10.93451085
  exchange ACFDT corr.  =        -0.00052690  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5219: real time      0.5236
    SETDIJ:  cpu time      0.7989: real time      0.8005
    TRIAL :  cpu time   1776.2847: real time   1783.0799
    CORREC:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      0.3125: real time      0.3137
    --------------------------------------------
      LOOP:  cpu time   1777.9242: real time   1784.7240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5203696E-04  (-0.4361282E-04)
 number of electron      12.0000000 magnetization       0.0000034
 augmentation part       -0.0024006 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       848.32322376
  -Hartree energ DENC   =     -1061.59777850
  -exchange      EXHF   =        26.31243415
  -V(xc)+E(xc)   XCENC  =       -66.95084735
  PAW double counting   =     83385.13353825   -83304.36322798
  entropy T*S    EENTRO =         0.00006323
  eigenvalues    EBANDS =       -52.80296835
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93455376 eV

  energy without entropy =      -10.93461699  energy(sigma->0) =      -10.93457484
  exchange ACFDT corr.  =        -0.00050609  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5218: real time      0.5235
    SETDIJ:  cpu time      0.7961: real time      0.7978
    TRIAL :  cpu time   1771.0412: real time   1777.8622
    CORREC:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      0.3152: real time      0.3164
    --------------------------------------------
      LOOP:  cpu time   1772.6804: real time   1779.5061

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3977116E-04  (-0.3105342E-04)
 number of electron      12.0000000 magnetization       0.0000032
 augmentation part       -0.0025098 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       848.32322376
  -Hartree energ DENC   =     -1061.59937715
  -exchange      EXHF   =        26.31275692
  -V(xc)+E(xc)   XCENC  =       -66.95087705
  PAW double counting   =     83251.42729102   -83170.65703200
  entropy T*S    EENTRO =         0.00009354
  eigenvalues    EBANDS =       -52.80168714
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93459354 eV

  energy without entropy =      -10.93468708  energy(sigma->0) =      -10.93462472
  exchange ACFDT corr.  =        -0.00048877  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5213: real time      0.5230
    SETDIJ:  cpu time      0.7957: real time      0.7975
    TRIAL :  cpu time   1771.9540: real time   1778.7454
    CORREC:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      0.3149: real time      0.3162
    --------------------------------------------
      LOOP:  cpu time   1773.5922: real time   1780.3883

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2864151E-04  (-0.2111726E-04)
 number of electron      12.0000000 magnetization       0.0000030
 augmentation part       -0.0026182 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       848.32322376
  -Hartree energ DENC   =     -1061.60061252
  -exchange      EXHF   =        26.31302672
  -V(xc)+E(xc)   XCENC  =       -66.95090137
  PAW double counting   =     83043.76069017   -82962.99047242
  entropy T*S    EENTRO =         0.00011919
  eigenvalues    EBANDS =       -52.80071494
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93462218 eV

  energy without entropy =      -10.93474136  energy(sigma->0) =      -10.93466191
  exchange ACFDT corr.  =        -0.00047433  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5209: real time      0.5226
    SETDIJ:  cpu time      0.7957: real time      0.7975
    TRIAL :  cpu time   1771.4242: real time   1778.1670
    CORREC:  cpu time      0.0057: real time      0.0058
    CHARGE:  cpu time      0.3149: real time      0.3161
    --------------------------------------------
      LOOP:  cpu time   1773.0618: real time   1779.8092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1963911E-04  (-0.1388074E-04)
 number of electron      12.0000000 magnetization       0.0000028
 augmentation part       -0.0027112 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       848.32322376
  -Hartree energ DENC   =     -1061.60142388
  -exchange      EXHF   =        26.31325158
  -V(xc)+E(xc)   XCENC  =       -66.95091960
  PAW double counting   =     82832.66586893   -82751.89567221
  entropy T*S    EENTRO =         0.00014087
  eigenvalues    EBANDS =       -52.80013445
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93464182 eV

  energy without entropy =      -10.93478269  energy(sigma->0) =      -10.93468877
  exchange ACFDT corr.  =        -0.00046226  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5214: real time      0.5230
    SETDIJ:  cpu time      0.7963: real time      0.7981
    TRIAL :  cpu time   1772.4634: real time   1779.4353
    CORREC:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      0.3131: real time      0.3144
    --------------------------------------------
      LOOP:  cpu time   1774.1004: real time   1781.0769

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1303126E-04  (-0.9005843E-05)
 number of electron      12.0000000 magnetization       0.0000026
 augmentation part       -0.0027843 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       848.32322376
  -Hartree energ DENC   =     -1061.60200864
  -exchange      EXHF   =        26.31344009
  -V(xc)+E(xc)   XCENC  =       -66.95093063
  PAW double counting   =     82651.13870179   -82570.36850958
  entropy T*S    EENTRO =         0.00015922
  eigenvalues    EBANDS =       -52.79975738
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93465485 eV

  energy without entropy =      -10.93481406  energy(sigma->0) =      -10.93470792
  exchange ACFDT corr.  =        -0.00045214  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5213: real time      0.5230
    SETDIJ:  cpu time      0.7964: real time      0.7981
    TRIAL :  cpu time   1773.6990: real time   1780.6437
    CORREC:  cpu time      0.0057: real time      0.0057
    EDDIAG:  cpu time   1769.3902: real time   1776.3526
    CHARGE:  cpu time      0.3151: real time      0.3164
    --------------------------------------------
      LOOP:  cpu time   3544.7281: real time   3558.6400

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8550442E-05  (-0.5871806E-05)
 number of electron      12.0000000 magnetization       0.0000024
 augmentation part       -0.0028386 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       848.32322376
  -Hartree energ DENC   =     -1061.60260579
  -exchange      EXHF   =        26.31373321
  -V(xc)+E(xc)   XCENC  =       -66.95093627
  PAW double counting   =     82509.63403678   -82428.86381014
  entropy T*S    EENTRO =         0.00017471
  eigenvalues    EBANDS =       -52.79937495
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93466340 eV

  energy without entropy =      -10.93483811  energy(sigma->0) =      -10.93472164
  exchange ACFDT corr.  =        -0.00044513  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.9570


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.9718       2 -71.9458       3 -71.9638       4 -72.0233
 
 
 
 E-fermi :   1.0634     XC(G=0):  -3.8051     alpha+bet : -6.3116

 Fermi energy:         1.0633796405

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.8033      1.00000
      2     -11.4292      1.00000
      3      -9.5861      1.00000
      4      -6.8852      1.00000
      5      -3.5038      1.00000
      6       0.2814      1.00000
      7       3.0351     -0.00000
      8       4.2557     -0.00000
      9       4.9631     -0.00000
     10       6.6198      0.00000
     11       6.8880      0.00000
     12       9.6966      0.00000

 k-point     2 :       0.0500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.7282      1.00000
      2     -11.3538      1.00000
      3      -9.5102      1.00000
      4      -6.8076      1.00000
      5      -3.4271      1.00000
      6       0.3583      1.00000
      7       3.1007     -0.00000
      8       4.3185     -0.00000
      9       5.0247     -0.00000
     10       6.6803      0.00000
     11       6.9480      0.00000
     12       9.7662      0.00000

 k-point     3 :       0.0500    0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.7282      1.00000
      2     -11.3538      1.00000
      3      -9.5102      1.00000
      4      -6.8076      1.00000
      5      -3.4271      1.00000
      6       0.3583      1.00000
      7       3.1007     -0.00000
      8       4.3185     -0.00000
      9       5.0247     -0.00000
     10       6.6803      0.00000
     11       6.9480      0.00000
     12       9.7591      0.00000

 k-point     4 :       0.0000    0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.7282      1.00000
      2     -11.3538      1.00000
      3      -9.5102      1.00000
      4      -6.8076      1.00000
      5      -3.4271      1.00000
      6       0.3583      1.00000
      7       3.1007     -0.00000
      8       4.3185     -0.00000
      9       5.0247     -0.00000
     10       6.6803      0.00000
     11       6.9480      0.00000
     12       9.7616      0.00000

 k-point     5 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.5030      1.00000
      2     -11.1276      1.00000
      3      -9.2824      1.00000
      4      -6.5752      1.00000
      5      -3.1977      1.00000
      6       0.5860      1.00176
      7       3.2959     -0.00000
      8       4.5059     -0.00000
      9       5.2087     -0.00000
     10       6.8603      0.00000
     11       7.1249      0.00000
     12      10.0965      0.00000

 k-point     6 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.5030      1.00000
      2     -11.1276      1.00000
      3      -9.2824      1.00000
      4      -6.5752      1.00000
      5      -3.1977      1.00000
      6       0.5860      1.00176
      7       3.2959     -0.00000
      8       4.5059     -0.00000
      9       5.2087     -0.00000
     10       6.8603      0.00000
     11       7.1249      0.00000
     12      10.0965      0.00000

 k-point     7 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.5030      1.00000
      2     -11.1276      1.00000
      3      -9.2824      1.00000
      4      -6.5752      1.00000
      5      -3.1977      1.00000
      6       0.5860      1.00176
      7       3.2959     -0.00000
      8       4.5059     -0.00000
      9       5.2087     -0.00000
     10       6.8603      0.00000
     11       7.1249      0.00000
     12      10.0965      0.00000

 k-point     8 :       0.1500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.1275      1.00000
      2     -10.7504      1.00000
      3      -8.9027      1.00000
      4      -6.1885      1.00000
      5      -2.8167      1.00000
      6       0.9553      0.90000
      7       3.6149     -0.00000
      8       4.8146     -0.00000
      9       5.5096     -0.00000
     10       7.1394      0.00000
     11       7.3874      0.00000
     12       8.7607      0.00000

 k-point     9 :       0.1500    0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.1275      1.00000
      2     -10.7504      1.00000
      3      -8.9027      1.00000
      4      -6.1885      1.00000
      5      -2.8167      1.00000
      6       0.9553      0.90000
      7       3.6149     -0.00000
      8       4.8146     -0.00000
      9       5.5096     -0.00000
     10       7.1394      0.00000
     11       7.3874      0.00000
     12       8.7606      0.00000

 k-point    10 :       0.0000    0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.1275      1.00000
      2     -10.7504      1.00000
      3      -8.9027      1.00000
      4      -6.1885      1.00000
      5      -2.8167      1.00000
      6       0.9553      0.90000
      7       3.6149     -0.00000
      8       4.8146     -0.00000
      9       5.5096     -0.00000
     10       7.1394      0.00000
     11       7.3874      0.00000
     12       8.7605      0.00000

 k-point    11 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6016      1.00000
      2     -10.2221      1.00000
      3      -8.3712      1.00000
      4      -5.6487      1.00000
      5      -2.2870      1.00000
      6       1.4500     -0.01037
      7       4.0338     -0.00000
      8       5.2149     -0.00000
      9       5.8311     -0.00000
     10       6.3479     -0.00000
     11       7.2716      0.00000
     12       8.3223      0.00000

 k-point    12 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.6016      1.00000
      2     -10.2221      1.00000
      3      -8.3712      1.00000
      4      -5.6487      1.00000
      5      -2.2870      1.00000
      6       1.4500     -0.01037
      7       4.0338     -0.00000
      8       5.2149     -0.00000
      9       5.8311     -0.00000
     10       6.3479     -0.00000
     11       7.2716      0.00000
     12       8.3223      0.00000

 k-point    13 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.6016      1.00000
      2     -10.2221      1.00000
      3      -8.3712      1.00000
      4      -5.6487      1.00000
      5      -2.2870      1.00000
      6       1.4500     -0.01037
      7       4.0338     -0.00000
      8       5.2149     -0.00000
      9       5.8311     -0.00000
     10       6.3479     -0.00000
     11       7.2716      0.00000
     12       8.3223      0.00000

 k-point    14 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9249      1.00000
      2      -9.5422      1.00000
      3      -7.6876      1.00000
      4      -4.9573      1.00000
      5      -1.6144      1.00000
      6       2.0212     -0.00000
      7       3.9239     -0.00000
      8       4.8218     -0.00000
      9       5.3162     -0.00000
     10       5.8651     -0.00000
     11       6.5101      0.00000
     12       6.9757      0.00000

 k-point    15 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.9249      1.00000
      2      -9.5422      1.00000
      3      -7.6876      1.00000
      4      -4.9573      1.00000
      5      -1.6144      1.00000
      6       2.0212     -0.00000
      7       3.9239     -0.00000
      8       4.8218     -0.00000
      9       5.3162     -0.00000
     10       5.8651     -0.00000
     11       6.5165      0.00000
     12       6.9719      0.00000

 k-point    16 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.9249      1.00000
      2      -9.5422      1.00000
      3      -7.6876      1.00000
      4      -4.9573      1.00000
      5      -1.6144      1.00000
      6       2.0212     -0.00000
      7       3.9239     -0.00000
      8       4.8218     -0.00000
      9       5.3162     -0.00000
     10       5.8651     -0.00000
     11       6.5117      0.00000
     12       6.9744      0.00000

 k-point    17 :       0.3000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0970      1.00000
      2      -8.7101      1.00000
      3      -6.8520      1.00000
      4      -4.1190      1.00000
      5      -0.8228      1.00000
      6       1.7966     -0.00000
      7       2.9511     -0.00000
      8       3.4878     -0.00000
      9       4.9247     -0.00000
     10       5.5088     -0.00000
     11       6.5236      0.00000
     12       8.7031      0.00000

 k-point    18 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.0970      1.00000
      2      -8.7101      1.00000
      3      -6.8520      1.00000
      4      -4.1190      1.00000
      5      -0.8228      1.00000
      6       1.7966     -0.00000
      7       2.9511     -0.00000
      8       3.4878     -0.00000
      9       4.9247     -0.00000
     10       5.5088     -0.00000
     11       6.5235      0.00000
     12       8.7157      0.00000

 k-point    19 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.0970      1.00000
      2      -8.7101      1.00000
      3      -6.8520      1.00000
      4      -4.1190      1.00000
      5      -0.8228      1.00000
      6       1.7966     -0.00000
      7       2.9511     -0.00000
      8       3.4878     -0.00000
      9       4.9247     -0.00000
     10       5.5088     -0.00000
     11       6.5234      0.00000
     12       8.7223      0.00000

 k-point    20 :       0.3500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1168      1.00000
      2      -7.7252      1.00000
      3      -5.8655      1.00000
      4      -3.1507      1.00000
      5      -0.3526      1.00000
      6       0.4496      1.00006
      7       1.4884     -0.00540
      8       3.1561     -0.00000
      9       3.8554     -0.00000
     10       5.6353     -0.00000
     11       6.2325     -0.00000
     12       8.8315      0.00000

 k-point    21 :       0.3500    0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.1168      1.00000
      2      -7.7252      1.00000
      3      -5.8655      1.00000
      4      -3.1507      1.00000
      5      -0.3526      1.00000
      6       0.4496      1.00006
      7       1.4884     -0.00540
      8       3.1561     -0.00000
      9       3.8554     -0.00000
     10       5.6353     -0.00000
     11       6.2325     -0.00000
     12       8.7848      0.00000

 k-point    22 :       0.0000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.1168      1.00000
      2      -7.7252      1.00000
      3      -5.8655      1.00000
      4      -3.1507      1.00000
      5      -0.3526      1.00000
      6       0.4496      1.00006
      7       1.4884     -0.00540
      8       3.1561     -0.00000
      9       3.8554     -0.00000
     10       5.6353     -0.00000
     11       6.2325     -0.00000
     12       8.8200      0.00000

 k-point    23 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9834      1.00000
      2      -6.5878      1.00000
      3      -4.7347      1.00000
      4      -2.2940      1.00000
      5      -1.7381      1.00000
      6      -0.3724      1.00000
      7       1.3164     -0.03527
      8       1.5259     -0.00272
      9       3.9367     -0.00000
     10       4.8378     -0.00000
     11       6.7190      0.00000
     12       8.4929      0.00000

 k-point    24 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.9834      1.00000
      2      -6.5878      1.00000
      3      -4.7347      1.00000
      4      -2.2940      1.00000
      5      -1.7381      1.00000
      6      -0.3724      1.00000
      7       1.3164     -0.03527
      8       1.5259     -0.00272
      9       3.9367     -0.00000
     10       4.8378     -0.00000
     11       6.7190      0.00000
     12       8.4943      0.00000

 k-point    25 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.9834      1.00000
      2      -6.5878      1.00000
      3      -4.7347      1.00000
      4      -2.2940      1.00000
      5      -1.7381      1.00000
      6      -0.3724      1.00000
      7       1.3164     -0.03527
      8       1.5259     -0.00272
      9       3.9367     -0.00000
     10       4.8378     -0.00000
     11       6.7190      0.00000
     12       8.4537      0.00000

 k-point    26 :       0.4500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6967      1.00000
      2      -5.3022      1.00000
      3      -3.6922      1.00000
      4      -3.5010      1.00000
      5      -2.2870      1.00000
      6      -0.6900      1.00000
      7      -0.0628      1.00000
      8       2.3563     -0.00000
      9       2.6159     -0.00000
     10       5.2941     -0.00000
     11       5.9062     -0.00000
     12       8.3608      0.00000

 k-point    27 :       0.4500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.6967      1.00000
      2      -5.3022      1.00000
      3      -3.6922      1.00000
      4      -3.5010      1.00000
      5      -2.2870      1.00000
      6      -0.6900      1.00000
      7      -0.0628      1.00000
      8       2.3563     -0.00000
      9       2.6159     -0.00000
     10       5.2941     -0.00000
     11       5.9062     -0.00000
     12       8.3608      0.00000

 k-point    28 :       0.0000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.6967      1.00000
      2      -5.3022      1.00000
      3      -3.6922      1.00000
      4      -3.5010      1.00000
      5      -2.2870      1.00000
      6      -0.6900      1.00000
      7      -0.0628      1.00000
      8       2.3563     -0.00000
      9       2.6159     -0.00000
     10       5.2941     -0.00000
     11       5.9062     -0.00000
     12       8.3608      0.00000

 k-point    29 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2799      1.00000
      2      -5.2399      1.00000
      3      -3.9367      1.00000
      4      -3.8462      1.00000
      5      -2.3343      1.00000
      6      -1.5197      1.00000
      7       0.7267      1.01951
      8       1.0582      0.52830
      9       3.7112     -0.00000
     10       4.1084     -0.00000
     11       6.7526      0.00000
     12       7.4047      0.00000

 k-point    30 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2799      1.00000
      2      -5.2399      1.00000
      3      -3.9367      1.00000
      4      -3.8462      1.00000
      5      -2.3343      1.00000
      6      -1.5197      1.00000
      7       0.7267      1.01951
      8       1.0582      0.52829
      9       3.7112     -0.00000
     10       4.1084     -0.00000
     11       6.7526      0.00000
     12       7.4047      0.00000

 k-point    31 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2799      1.00000
      2      -5.2399      1.00000
      3      -3.9367      1.00000
      4      -3.8462      1.00000
      5      -2.3343      1.00000
      6      -1.5197      1.00000
      7       0.7267      1.01951
      8       1.0582      0.52830
      9       3.7112     -0.00000
     10       4.1084     -0.00000
     11       6.7526      0.00000
     12       7.4047      0.00000

 k-point    32 :       0.1000    0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.5781      1.00000
      2     -11.2030      1.00000
      3      -9.3583      1.00000
      4      -6.6526      1.00000
      5      -3.2741      1.00000
      6       0.5106      1.00030
      7       3.2312     -0.00000
      8       4.4436     -0.00000
      9       5.1476     -0.00000
     10       6.8008      0.00000
     11       7.0667      0.00000
     12      10.6743      0.00000

 k-point    33 :       0.0500    0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.5781      1.00000
      2     -11.2030      1.00000
      3      -9.3583      1.00000
      4      -6.6526      1.00000
      5      -3.2741      1.00000
      6       0.5106      1.00030
      7       3.2312     -0.00000
      8       4.4436     -0.00000
      9       5.1476     -0.00000
     10       6.8008      0.00000
     11       7.0667      0.00000
     12      10.4659      0.00000

 k-point    34 :      -0.0500    0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.5781      1.00000
      2     -11.2030      1.00000
      3      -9.3583      1.00000
      4      -6.6526      1.00000
      5      -3.2741      1.00000
      6       0.5106      1.00030
      7       3.2312     -0.00000
      8       4.4436     -0.00000
      9       5.1476     -0.00000
     10       6.8008      0.00000
     11       7.0667      0.00000
     12      10.5157      0.00000

 k-point    35 :       0.1500    0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.2777      1.00000
      2     -10.9013      1.00000
      3      -9.0546      1.00000
      4      -6.3431      1.00000
      5      -2.9689      1.00000
      6       0.8092      1.03489
      7       3.4886     -0.00000
      8       4.6920     -0.00000
      9       5.3908     -0.00000
     10       7.0363      0.00000
     11       7.2942      0.00000
     12       9.3927      0.00000

 k-point    36 :       0.1000    0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.2777      1.00000
      2     -10.9013      1.00000
      3      -9.0546      1.00000
      4      -6.3431      1.00000
      5      -2.9689      1.00000
      6       0.8092      1.03489
      7       3.4886     -0.00000
      8       4.6920     -0.00000
      9       5.3908     -0.00000
     10       7.0363      0.00000
     11       7.2942      0.00000
     12       9.3927      0.00000

 k-point    37 :      -0.0500    0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.2777      1.00000
      2     -10.9013      1.00000
      3      -9.0546      1.00000
      4      -6.3431      1.00000
      5      -2.9689      1.00000
      6       0.8092      1.03489
      7       3.4886     -0.00000
      8       4.6920     -0.00000
      9       5.3908     -0.00000
     10       7.0363      0.00000
     11       7.2942      0.00000
     12       9.3927      0.00000

 k-point    38 :       0.1000   -0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.2777      1.00000
      2     -10.9013      1.00000
      3      -9.0546      1.00000
      4      -6.3431      1.00000
      5      -2.9689      1.00000
      6       0.8092      1.03489
      7       3.4886     -0.00000
      8       4.6920     -0.00000
      9       5.3908     -0.00000
     10       7.0363      0.00000
     11       7.2942      0.00000
     12       9.3927      0.00000

 k-point    39 :      -0.0500   -0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.2777      1.00000
      2     -10.9013      1.00000
      3      -9.0546      1.00000
      4      -6.3431      1.00000
      5      -2.9689      1.00000
      6       0.8092      1.03489
      7       3.4886     -0.00000
      8       4.6920     -0.00000
      9       5.3908     -0.00000
     10       7.0363      0.00000
     11       7.2942      0.00000
     12       9.3927      0.00000

 k-point    40 :      -0.1500   -0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.2777      1.00000
      2     -10.9013      1.00000
      3      -9.0546      1.00000
      4      -6.3431      1.00000
      5      -2.9689      1.00000
      6       0.8092      1.03489
      7       3.4886     -0.00000
      8       4.6920     -0.00000
      9       5.3908     -0.00000
     10       7.0363      0.00000
     11       7.2942      0.00000
     12       9.3927      0.00000

 k-point    41 :       0.2000    0.0500    0.0000
  band No.  band energies     occupation 
      1     -11.8270      1.00000
      2     -10.4486      1.00000
      3      -8.5990      1.00000
      4      -5.8798      1.00000
      5      -2.5134      1.00000
      6       1.2420     -0.00702
      7       3.8625     -0.00000
      8       5.0559     -0.00000
      9       5.7391     -0.00000
     10       7.1306      0.00000
     11       7.5508      0.00000
     12       7.8276      0.00000

 k-point    42 :       0.1500    0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.8270      1.00000
      2     -10.4486      1.00000
      3      -8.5990      1.00000
      4      -5.8798      1.00000
      5      -2.5134      1.00000
      6       1.2420     -0.00702
      7       3.8625     -0.00000
      8       5.0559     -0.00000
      9       5.7391     -0.00000
     10       7.1317      0.00000
     11       7.5504      0.00000
     12       7.8273      0.00000

 k-point    43 :      -0.0500    0.1500    0.0000
  band No.  band energies     occupation 
      1     -11.8270      1.00000
      2     -10.4486      1.00000
      3      -8.5990      1.00000
      4      -5.8798      1.00000
      5      -2.5134      1.00000
      6       1.2420     -0.00702
      7       3.8625     -0.00000
      8       5.0559     -0.00000
      9       5.7391     -0.00000
     10       7.1306      0.00000
     11       7.5506      0.00000
     12       7.8277      0.00000

 k-point    44 :       0.1500   -0.0500    0.0000
  band No.  band energies     occupation 
      1     -11.8270      1.00000
      2     -10.4486      1.00000
      3      -8.5990      1.00000
      4      -5.8798      1.00000
      5      -2.5134      1.00000
      6       1.2420     -0.00702
      7       3.8625     -0.00000
      8       5.0559     -0.00000
      9       5.7391     -0.00000
     10       7.1316      0.00000
     11       7.5504      0.00000
     12       7.8273      0.00000

 k-point    45 :      -0.0500   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.8270      1.00000
      2     -10.4486      1.00000
      3      -8.5990      1.00000
      4      -5.8798      1.00000
      5      -2.5134      1.00000
      6       1.2420     -0.00702
      7       3.8625     -0.00000
      8       5.0559     -0.00000
      9       5.7391     -0.00000
     10       7.1317      0.00000
     11       7.5504      0.00000
     12       7.8273      0.00000

 k-point    46 :      -0.2000   -0.1500    0.0000
  band No.  band energies     occupation 
      1     -11.8270      1.00000
      2     -10.4486      1.00000
      3      -8.5990      1.00000
      4      -5.8798      1.00000
      5      -2.5134      1.00000
      6       1.2420     -0.00702
      7       3.8625     -0.00000
      8       5.0559     -0.00000
      9       5.7391     -0.00000
     10       7.1306      0.00000
     11       7.5507      0.00000
     12       7.8277      0.00000

 k-point    47 :       0.2500    0.0500    0.0000
  band No.  band energies     occupation 
      1     -11.2257      1.00000
      2      -9.8444      1.00000
      3      -7.9915      1.00000
      4      -5.2642      1.00000
      5      -1.9115      1.00000
      6       1.7851     -0.00000
      7       4.2623     -0.00000
      8       5.1606     -0.00000
      9       5.6643     -0.00000
     10       6.3070     -0.00000
     11       6.3687     -0.00000
     12       8.0047      0.00000

 k-point    48 :       0.2000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.2257      1.00000
      2      -9.8444      1.00000
      3      -7.9915      1.00000
      4      -5.2642      1.00000
      5      -1.9115      1.00000
      6       1.7851     -0.00000
      7       4.2623     -0.00000
      8       5.1606     -0.00000
      9       5.6643     -0.00000
     10       6.3070     -0.00000
     11       6.3687     -0.00000
     12       8.0047      0.00000

 k-point    49 :      -0.0500    0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.2257      1.00000
      2      -9.8444      1.00000
      3      -7.9915      1.00000
      4      -5.2642      1.00000
      5      -1.9115      1.00000
      6       1.7851     -0.00000
      7       4.2623     -0.00000
      8       5.1606     -0.00000
      9       5.6643     -0.00000
     10       6.3070     -0.00000
     11       6.3687     -0.00000
     12       8.0047      0.00000

 k-point    50 :       0.2000   -0.0500    0.0000
  band No.  band energies     occupation 
      1     -11.2257      1.00000
      2      -9.8444      1.00000
      3      -7.9915      1.00000
      4      -5.2642      1.00000
      5      -1.9115      1.00000
      6       1.7851     -0.00000
      7       4.2623     -0.00000
      8       5.1606     -0.00000
      9       5.6643     -0.00000
     10       6.3070     -0.00000
     11       6.3687     -0.00000
     12       8.0047      0.00000

 k-point    51 :      -0.0500   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.2257      1.00000
      2      -9.8444      1.00000
      3      -7.9915      1.00000
      4      -5.2642      1.00000
      5      -1.9115      1.00000
      6       1.7851     -0.00000
      7       4.2623     -0.00000
      8       5.1606     -0.00000
      9       5.6643     -0.00000
     10       6.3070     -0.00000
     11       6.3687     -0.00000
     12       8.0047      0.00000

 k-point    52 :      -0.2500   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.2257      1.00000
      2      -9.8444      1.00000
      3      -7.9915      1.00000
      4      -5.2642      1.00000
      5      -1.9115      1.00000
      6       1.7851     -0.00000
      7       4.2623     -0.00000
      8       5.1606     -0.00000
      9       5.6643     -0.00000
     10       6.3070     -0.00000
     11       6.3688     -0.00000
     12       8.0046      0.00000

 k-point    53 :       0.3000    0.0500    0.0000
  band No.  band energies     occupation 
      1     -10.4735      1.00000
      2      -9.0885      1.00000
      3      -7.2318      1.00000
      4      -4.4988      1.00000
      5      -1.1744      1.00000
      6       2.2584     -0.00000
      7       3.2464     -0.00000
      8       4.4002     -0.00000
      9       5.0758     -0.00000
     10       6.0352     -0.00000
     11       6.2144     -0.00000
     12       7.7717      0.00000

 k-point    54 :       0.2500    0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.4735      1.00000
      2      -9.0885      1.00000
      3      -7.2318      1.00000
      4      -4.4988      1.00000
      5      -1.1744      1.00000
      6       2.2584     -0.00000
      7       3.2464     -0.00000
      8       4.4002     -0.00000
      9       5.0758     -0.00000
     10       6.0352     -0.00000
     11       6.2144     -0.00000
     12       7.7717      0.00000

 k-point    55 :      -0.0500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.4735      1.00000
      2      -9.0885      1.00000
      3      -7.2318      1.00000
      4      -4.4988      1.00000
      5      -1.1744      1.00000
      6       2.2584     -0.00000
      7       3.2464     -0.00000
      8       4.4002     -0.00000
      9       5.0758     -0.00000
     10       6.0352     -0.00000
     11       6.2144     -0.00000
     12       7.7717      0.00000

 k-point    56 :       0.2500   -0.0500    0.0000
  band No.  band energies     occupation 
      1     -10.4735      1.00000
      2      -9.0885      1.00000
      3      -7.2318      1.00000
      4      -4.4988      1.00000
      5      -1.1744      1.00000
      6       2.2584     -0.00000
      7       3.2464     -0.00000
      8       4.4002     -0.00000
      9       5.0758     -0.00000
     10       6.0352     -0.00000
     11       6.2144     -0.00000
     12       7.7717      0.00000

 k-point    57 :      -0.0500   -0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.4735      1.00000
      2      -9.0885      1.00000
      3      -7.2318      1.00000
      4      -4.4988      1.00000
      5      -1.1744      1.00000
      6       2.2584     -0.00000
      7       3.2464     -0.00000
      8       4.4002     -0.00000
      9       5.0758     -0.00000
     10       6.0352     -0.00000
     11       6.2144     -0.00000
     12       7.7717      0.00000

 k-point    58 :      -0.3000   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.4735      1.00000
      2      -9.0885      1.00000
      3      -7.2318      1.00000
      4      -4.4988      1.00000
      5      -1.1744      1.00000
      6       2.2584     -0.00000
      7       3.2464     -0.00000
      8       4.4002     -0.00000
      9       5.0758     -0.00000
     10       6.0352     -0.00000
     11       6.2144     -0.00000
     12       7.7718      0.00000

 k-point    59 :       0.3500    0.0500    0.0000
  band No.  band energies     occupation 
      1      -9.5694      1.00000
      2      -8.1799      1.00000
      3      -6.3205      1.00000
      4      -3.5921      1.00000
      5      -0.3736      1.00000
      6       1.0428      0.59187
      7       2.4007     -0.00000
      8       3.5019     -0.00000
      9       4.1158     -0.00000
     10       5.8468     -0.00000
     11       6.5025     -0.00000
     12       6.9324      0.00000

 k-point    60 :       0.3000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.5694      1.00000
      2      -8.1799      1.00000
      3      -6.3205      1.00000
      4      -3.5921      1.00000
      5      -0.3736      1.00000
      6       1.0428      0.59186
      7       2.4007     -0.00000
      8       3.5019     -0.00000
      9       4.1158     -0.00000
     10       5.8468     -0.00000
     11       6.5025     -0.00000
     12       6.9324      0.00000

 k-point    61 :      -0.0500    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.5694      1.00000
      2      -8.1799      1.00000
      3      -6.3205      1.00000
      4      -3.5921      1.00000
      5      -0.3736      1.00000
      6       1.0428      0.59187
      7       2.4007     -0.00000
      8       3.5019     -0.00000
      9       4.1158     -0.00000
     10       5.8468     -0.00000
     11       6.5025     -0.00000
     12       6.9324      0.00000

 k-point    62 :       0.3000   -0.0500    0.0000
  band No.  band energies     occupation 
      1      -9.5694      1.00000
      2      -8.1799      1.00000
      3      -6.3205      1.00000
      4      -3.5921      1.00000
      5      -0.3736      1.00000
      6       1.0428      0.59187
      7       2.4007     -0.00000
      8       3.5019     -0.00000
      9       4.1158     -0.00000
     10       5.8468     -0.00000
     11       6.5025     -0.00000
     12       6.9324      0.00000

 k-point    63 :      -0.0500   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.5694      1.00000
      2      -8.1799      1.00000
      3      -6.3205      1.00000
      4      -3.5921      1.00000
      5      -0.3736      1.00000
      6       1.0428      0.59187
      7       2.4007     -0.00000
      8       3.5019     -0.00000
      9       4.1158     -0.00000
     10       5.8468     -0.00000
     11       6.5025     -0.00000
     12       6.9324      0.00000

 k-point    64 :      -0.3500   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.5694      1.00000
      2      -8.1799      1.00000
      3      -6.3205      1.00000
      4      -3.5921      1.00000
      5      -0.3736      1.00000
      6       1.0428      0.59186
      7       2.4007     -0.00000
      8       3.5019     -0.00000
      9       4.1158     -0.00000
     10       5.8468     -0.00000
     11       6.5025     -0.00000
     12       6.9324      0.00000

 k-point    65 :       0.4000    0.0500    0.0000
  band No.  band energies     occupation 
      1      -8.5126      1.00000
      2      -7.1186      1.00000
      3      -5.2605      1.00000
      4      -2.5886      1.00000
      5      -0.9871      1.00000
      6       0.3917      1.00001
      7       1.0771      0.45470
      8       2.3283     -0.00000
      9       4.2950     -0.00000
     10       4.8837     -0.00000
     11       6.6293      0.00000
     12       7.2835      0.00000

 k-point    66 :       0.3500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.5126      1.00000
      2      -7.1186      1.00000
      3      -5.2605      1.00000
      4      -2.5886      1.00000
      5      -0.9871      1.00000
      6       0.3917      1.00001
      7       1.0771      0.45470
      8       2.3283     -0.00000
      9       4.2950     -0.00000
     10       4.8837     -0.00000
     11       6.6293      0.00000
     12       7.2835      0.00000

 k-point    67 :      -0.0500    0.3500    0.0000
  band No.  band energies     occupation 
      1      -8.5126      1.00000
      2      -7.1186      1.00000
      3      -5.2605      1.00000
      4      -2.5886      1.00000
      5      -0.9871      1.00000
      6       0.3917      1.00001
      7       1.0771      0.45470
      8       2.3283     -0.00000
      9       4.2950     -0.00000
     10       4.8837     -0.00000
     11       6.6293      0.00000
     12       7.2835      0.00000

 k-point    68 :       0.3500   -0.0500    0.0000
  band No.  band energies     occupation 
      1      -8.5126      1.00000
      2      -7.1186      1.00000
      3      -5.2605      1.00000
      4      -2.5886      1.00000
      5      -0.9871      1.00000
      6       0.3917      1.00001
      7       1.0771      0.45470
      8       2.3283     -0.00000
      9       4.2950     -0.00000
     10       4.8837     -0.00000
     11       6.6293      0.00000
     12       7.2835      0.00000

 k-point    69 :      -0.0500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.5126      1.00000
      2      -7.1186      1.00000
      3      -5.2605      1.00000
      4      -2.5886      1.00000
      5      -0.9871      1.00000
      6       0.3917      1.00001
      7       1.0771      0.45470
      8       2.3283     -0.00000
      9       4.2950     -0.00000
     10       4.8837     -0.00000
     11       6.6293      0.00000
     12       7.2835      0.00000

 k-point    70 :      -0.4000   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -8.5126      1.00000
      2      -7.1186      1.00000
      3      -5.2605      1.00000
      4      -2.5886      1.00000
      5      -0.9871      1.00000
      6       0.3917      1.00001
      7       1.0771      0.45470
      8       2.3283     -0.00000
      9       4.2950     -0.00000
     10       4.8837     -0.00000
     11       6.6293      0.00000
     12       7.2835      0.00000

 k-point    71 :       0.4500    0.0500    0.0000
  band No.  band energies     occupation 
      1      -7.3023      1.00000
      2      -5.9061      1.00000
      3      -4.0673      1.00000
      4      -2.8201      1.00000
      5      -1.7079      1.00000
      6      -0.8166      1.00000
      7       0.6335      1.00473
      8       2.0429     -0.00000
      9       3.1993     -0.00000
     10       5.3385     -0.00000
     11       6.0824     -0.00000
     12       7.0588      0.00000

 k-point    72 :       0.4000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -7.3023      1.00000
      2      -5.9061      1.00000
      3      -4.0673      1.00000
      4      -2.8201      1.00000
      5      -1.7079      1.00000
      6      -0.8166      1.00000
      7       0.6335      1.00473
      8       2.0429     -0.00000
      9       3.1993     -0.00000
     10       5.3385     -0.00000
     11       6.0824     -0.00000
     12       7.0588      0.00000

 k-point    73 :      -0.0500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3023      1.00000
      2      -5.9061      1.00000
      3      -4.0673      1.00000
      4      -2.8201      1.00000
      5      -1.7079      1.00000
      6      -0.8166      1.00000
      7       0.6335      1.00473
      8       2.0429     -0.00000
      9       3.1993     -0.00000
     10       5.3385     -0.00000
     11       6.0824     -0.00000
     12       7.0588      0.00000

 k-point    74 :       0.4000   -0.0500    0.0000
  band No.  band energies     occupation 
      1      -7.3023      1.00000
      2      -5.9061      1.00000
      3      -4.0673      1.00000
      4      -2.8201      1.00000
      5      -1.7079      1.00000
      6      -0.8166      1.00000
      7       0.6335      1.00473
      8       2.0429     -0.00000
      9       3.1993     -0.00000
     10       5.3385     -0.00000
     11       6.0824     -0.00000
     12       7.0588      0.00000

 k-point    75 :      -0.0500   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -7.3023      1.00000
      2      -5.9061      1.00000
      3      -4.0673      1.00000
      4      -2.8201      1.00000
      5      -1.7079      1.00000
      6      -0.8166      1.00000
      7       0.6335      1.00473
      8       2.0429     -0.00000
      9       3.1993     -0.00000
     10       5.3385     -0.00000
     11       6.0824     -0.00000
     12       7.0588      0.00000

 k-point    76 :      -0.4500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3023      1.00000
      2      -5.9061      1.00000
      3      -4.0673      1.00000
      4      -2.8201      1.00000
      5      -1.7079      1.00000
      6      -0.8166      1.00000
      7       0.6335      1.00473
      8       2.0429     -0.00000
      9       3.1993     -0.00000
     10       5.3385     -0.00000
     11       6.0824     -0.00000
     12       7.0588      0.00000

 k-point    77 :       0.5000    0.0500    0.0000
  band No.  band energies     occupation 
      1      -5.9399      1.00000
      2      -4.5545      1.00000
      3      -4.4300      1.00000
      4      -3.1858      1.00000
      5      -2.5996      1.00000
      6      -1.0439      1.00000
      7       0.2689      1.00000
      8       1.6781     -0.00006
      9       3.2649     -0.00000
     10       4.6643     -0.00000
     11       6.3604     -0.00000
     12       6.9437      0.00000

 k-point    78 :       0.4500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9399      1.00000
      2      -4.5545      1.00000
      3      -4.4300      1.00000
      4      -3.1858      1.00000
      5      -2.5996      1.00000
      6      -1.0439      1.00000
      7       0.2689      1.00000
      8       1.6781     -0.00006
      9       3.2649     -0.00000
     10       4.6643     -0.00000
     11       6.3604     -0.00000
     12       6.9437      0.00000

 k-point    79 :      -0.0500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.9399      1.00000
      2      -4.5545      1.00000
      3      -4.4300      1.00000
      4      -3.1858      1.00000
      5      -2.5996      1.00000
      6      -1.0439      1.00000
      7       0.2689      1.00000
      8       1.6781     -0.00006
      9       3.2649     -0.00000
     10       4.6643     -0.00000
     11       6.3604     -0.00000
     12       6.9437      0.00000

 k-point    80 :       0.4500   -0.0500    0.0000
  band No.  band energies     occupation 
      1      -5.9399      1.00000
      2      -4.5545      1.00000
      3      -4.4300      1.00000
      4      -3.1858      1.00000
      5      -2.5996      1.00000
      6      -1.0439      1.00000
      7       0.2689      1.00000
      8       1.6781     -0.00006
      9       3.2649     -0.00000
     10       4.6643     -0.00000
     11       6.3604     -0.00000
     12       6.9437      0.00000

 k-point    81 :      -0.0500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9399      1.00000
      2      -4.5545      1.00000
      3      -4.4300      1.00000
      4      -3.1858      1.00000
      5      -2.5996      1.00000
      6      -1.0439      1.00000
      7       0.2689      1.00000
      8       1.6781     -0.00006
      9       3.2649     -0.00000
     10       4.6643     -0.00000
     11       6.3604     -0.00000
     12       6.9437      0.00000

 k-point    82 :       0.5000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.9399      1.00000
      2      -4.5545      1.00000
      3      -4.4300      1.00000
      4      -3.1858      1.00000
      5      -2.5996      1.00000
      6      -1.0439      1.00000
      7       0.2689      1.00000
      8       1.6781     -0.00006
      9       3.2649     -0.00000
     10       4.6643     -0.00000
     11       6.3604     -0.00000
     12       6.9437      0.00000

 k-point    83 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.9021      1.00000
      2     -10.5240      1.00000
      3      -8.6750      1.00000
      4      -5.9569      1.00000
      5      -2.5891      1.00000
      6       1.1715      0.11707
      7       3.8030     -0.00000
      8       4.9980     -0.00000
      9       5.6875     -0.00000
     10       7.4061      0.00000
     11       7.7291      0.00000
     12       8.6258      0.00000

 k-point    84 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.9021      1.00000
      2     -10.5240      1.00000
      3      -8.6750      1.00000
      4      -5.9569      1.00000
      5      -2.5891      1.00000
      6       1.1715      0.11707
      7       3.8030     -0.00000
      8       4.9980     -0.00000
      9       5.6875     -0.00000
     10       7.4078      0.00000
     11       7.7296      0.00000
     12       8.6434      0.00000

 k-point    85 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.9021      1.00000
      2     -10.5240      1.00000
      3      -8.6750      1.00000
      4      -5.9569      1.00000
      5      -2.5891      1.00000
      6       1.1715      0.11707
      7       3.8030     -0.00000
      8       4.9980     -0.00000
      9       5.6875     -0.00000
     10       7.4023      0.00000
     11       7.7271      0.00000
     12       8.6654      0.00000

 k-point    86 :       0.2500    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.3761      1.00000
      2      -9.9955      1.00000
      3      -8.1434      1.00000
      4      -5.4178      1.00000
      5      -2.0609      1.00000
      6       1.6576     -0.00012
      7       4.2145     -0.00000
      8       5.3941     -0.00000
      9       6.0028     -0.00000
     10       6.5222      0.00000
     11       7.3997      0.00000
     12       8.1463      0.00000

 k-point    87 :       0.1500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.3761      1.00000
      2      -9.9955      1.00000
      3      -8.1434      1.00000
      4      -5.4178      1.00000
      5      -2.0609      1.00000
      6       1.6576     -0.00012
      7       4.2145     -0.00000
      8       5.3941     -0.00000
      9       6.0028     -0.00000
     10       6.5222      0.00000
     11       7.3997      0.00000
     12       8.1458      0.00000

 k-point    88 :      -0.1000    0.1500    0.0000
  band No.  band energies     occupation 
      1     -11.3761      1.00000
      2      -9.9955      1.00000
      3      -8.1434      1.00000
      4      -5.4178      1.00000
      5      -2.0609      1.00000
      6       1.6576     -0.00012
      7       4.2145     -0.00000
      8       5.3941     -0.00000
      9       6.0028     -0.00000
     10       6.5222      0.00000
     11       7.3997      0.00000
     12       8.1459      0.00000

 k-point    89 :       0.1500   -0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.3761      1.00000
      2      -9.9955      1.00000
      3      -8.1434      1.00000
      4      -5.4178      1.00000
      5      -2.0609      1.00000
      6       1.6576     -0.00012
      7       4.2145     -0.00000
      8       5.3941     -0.00000
      9       6.0028     -0.00000
     10       6.5222      0.00000
     11       7.3997      0.00000
     12       8.1455      0.00000

 k-point    90 :      -0.1000   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.3761      1.00000
      2      -9.9955      1.00000
      3      -8.1434      1.00000
      4      -5.4178      1.00000
      5      -2.0609      1.00000
      6       1.6576     -0.00012
      7       4.2145     -0.00000
      8       5.3941     -0.00000
      9       6.0028     -0.00000
     10       6.5222      0.00000
     11       7.3997      0.00000
     12       8.1464      0.00000

 k-point    91 :      -0.2500   -0.1500    0.0000
  band No.  band energies     occupation 
      1     -11.3761      1.00000
      2      -9.9955      1.00000
      3      -8.1434      1.00000
      4      -5.4178      1.00000
      5      -2.0609      1.00000
      6       1.6576     -0.00012
      7       4.2145     -0.00000
      8       5.3941     -0.00000
      9       6.0028     -0.00000
     10       6.5222      0.00000
     11       7.3997      0.00000
     12       8.1439      0.00000

 k-point    92 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6993      1.00000
      2      -9.3154      1.00000
      3      -7.4598      1.00000
      4      -4.7277      1.00000
      5      -1.3910      1.00000
      6       2.2198     -0.00000
      7       4.1152     -0.00000
      8       4.9867     -0.00000
      9       5.4979     -0.00000
     10       6.0199     -0.00000
     11       6.9420      0.00000
     12       7.1090      0.00000

 k-point    93 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.6993      1.00000
      2      -9.3154      1.00000
      3      -7.4598      1.00000
      4      -4.7277      1.00000
      5      -1.3910      1.00000
      6       2.2198     -0.00000
      7       4.1152     -0.00000
      8       4.9867     -0.00000
      9       5.4979     -0.00000
     10       6.0199     -0.00000
     11       6.9420      0.00000
     12       7.1097      0.00000

 k-point    94 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.6993      1.00000
      2      -9.3154      1.00000
      3      -7.4598      1.00000
      4      -4.7277      1.00000
      5      -1.3910      1.00000
      6       2.2198     -0.00000
      7       4.1152     -0.00000
      8       4.9867     -0.00000
      9       5.4979     -0.00000
     10       6.0199     -0.00000
     11       6.9420      0.00000
     12       7.1098      0.00000

 k-point    95 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6993      1.00000
      2      -9.3154      1.00000
      3      -7.4598      1.00000
      4      -4.7277      1.00000
      5      -1.3910      1.00000
      6       2.2198     -0.00000
      7       4.1152     -0.00000
      8       4.9867     -0.00000
      9       5.4979     -0.00000
     10       6.0199     -0.00000
     11       6.9420      0.00000
     12       7.1099      0.00000

 k-point    96 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.6993      1.00000
      2      -9.3154      1.00000
      3      -7.4598      1.00000
      4      -4.7277      1.00000
      5      -1.3910      1.00000
      6       2.2198     -0.00000
      7       4.1152     -0.00000
      8       4.9867     -0.00000
      9       5.4979     -0.00000
     10       6.0199     -0.00000
     11       6.9420      0.00000
     12       7.1094      0.00000

 k-point    97 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.6993      1.00000
      2      -9.3154      1.00000
      3      -7.4598      1.00000
      4      -4.7277      1.00000
      5      -1.3910      1.00000
      6       2.2198     -0.00000
      7       4.1152     -0.00000
      8       4.9867     -0.00000
      9       5.4979     -0.00000
     10       6.0199     -0.00000
     11       6.9420      0.00000
     12       7.1094      0.00000

 k-point    98 :       0.3500    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.8709      1.00000
      2      -8.4830      1.00000
      3      -6.6242      1.00000
      4      -3.8913      1.00000
      5      -0.6035      1.00000
      6       2.0076     -0.00000
      7       3.1372     -0.00000
      8       3.6700     -0.00000
      9       5.1000     -0.00000
     10       5.5832     -0.00000
     11       6.2951     -0.00000
     12       7.1964      0.00000

 k-point    99 :       0.2500    0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.8709      1.00000
      2      -8.4830      1.00000
      3      -6.6242      1.00000
      4      -3.8913      1.00000
      5      -0.6035      1.00000
      6       2.0076     -0.00000
      7       3.1372     -0.00000
      8       3.6700     -0.00000
      9       5.1000     -0.00000
     10       5.5832     -0.00000
     11       6.2951     -0.00000
     12       7.1964      0.00000

 k-point   100 :      -0.1000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.8709      1.00000
      2      -8.4830      1.00000
      3      -6.6242      1.00000
      4      -3.8913      1.00000
      5      -0.6035      1.00000
      6       2.0076     -0.00000
      7       3.1372     -0.00000
      8       3.6700     -0.00000
      9       5.1000     -0.00000
     10       5.5832     -0.00000
     11       6.2951     -0.00000
     12       7.1964      0.00000

 k-point   101 :       0.2500   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.8709      1.00000
      2      -8.4830      1.00000
      3      -6.6242      1.00000
      4      -3.8913      1.00000
      5      -0.6035      1.00000
      6       2.0076     -0.00000
      7       3.1372     -0.00000
      8       3.6700     -0.00000
      9       5.1000     -0.00000
     10       5.5832     -0.00000
     11       6.2951     -0.00000
     12       7.1964      0.00000

 k-point   102 :      -0.1000   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.8709      1.00000
      2      -8.4830      1.00000
      3      -6.6242      1.00000
      4      -3.8913      1.00000
      5      -0.6035      1.00000
      6       2.0076     -0.00000
      7       3.1372     -0.00000
      8       3.6700     -0.00000
      9       5.1000     -0.00000
     10       5.5832     -0.00000
     11       6.2951     -0.00000
     12       7.1964      0.00000

 k-point   103 :      -0.3500   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.8709      1.00000
      2      -8.4830      1.00000
      3      -6.6242      1.00000
      4      -3.8913      1.00000
      5      -0.6035      1.00000
      6       2.0076     -0.00000
      7       3.1372     -0.00000
      8       3.6700     -0.00000
      9       5.1000     -0.00000
     10       5.5832     -0.00000
     11       6.2951     -0.00000
     12       7.1964      0.00000

 k-point   104 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8903      1.00000
      2      -7.4979      1.00000
      3      -5.6383      1.00000
      4      -2.9266      1.00000
      5      -0.1351      1.00000
      6       0.6640      1.00790
      7       1.6976     -0.00004
      8       3.3485     -0.00000
      9       3.9816     -0.00000
     10       5.5508     -0.00000
     11       5.9192     -0.00000
     12       6.9688      0.00000

 k-point   105 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.8903      1.00000
      2      -7.4979      1.00000
      3      -5.6383      1.00000
      4      -2.9266      1.00000
      5      -0.1351      1.00000
      6       0.6640      1.00790
      7       1.6976     -0.00004
      8       3.3485     -0.00000
      9       3.9816     -0.00000
     10       5.5508     -0.00000
     11       5.9192     -0.00000
     12       6.9689      0.00000

 k-point   106 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8903      1.00000
      2      -7.4979      1.00000
      3      -5.6383      1.00000
      4      -2.9266      1.00000
      5      -0.1351      1.00000
      6       0.6640      1.00790
      7       1.6976     -0.00004
      8       3.3485     -0.00000
      9       3.9816     -0.00000
     10       5.5508     -0.00000
     11       5.9192     -0.00000
     12       6.9689      0.00000

 k-point   107 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8903      1.00000
      2      -7.4979      1.00000
      3      -5.6383      1.00000
      4      -2.9266      1.00000
      5      -0.1351      1.00000
      6       0.6640      1.00790
      7       1.6976     -0.00004
      8       3.3485     -0.00000
      9       3.9816     -0.00000
     10       5.5508     -0.00000
     11       5.9192     -0.00000
     12       6.9690      0.00000

 k-point   108 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.8903      1.00000
      2      -7.4979      1.00000
      3      -5.6383      1.00000
      4      -2.9266      1.00000
      5      -0.1351      1.00000
      6       0.6640      1.00790
      7       1.6976     -0.00004
      8       3.3485     -0.00000
      9       3.9816     -0.00000
     10       5.5508     -0.00000
     11       5.9192     -0.00000
     12       6.9691      0.00000

 k-point   109 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8903      1.00000
      2      -7.4979      1.00000
      3      -5.6383      1.00000
      4      -2.9266      1.00000
      5      -0.1351      1.00000
      6       0.6640      1.00790
      7       1.6976     -0.00004
      8       3.3485     -0.00000
      9       3.9816     -0.00000
     10       5.5508     -0.00000
     11       5.9192     -0.00000
     12       6.9689      0.00000

 k-point   110 :       0.4500    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.7564      1.00000
      2      -6.3604      1.00000
      3      -4.5087      1.00000
      4      -2.0761      1.00000
      5      -1.5139      1.00000
      6      -0.1537      1.00000
      7       1.5163     -0.00316
      8       1.7321     -0.00001
      9       4.0428     -0.00000
     10       4.8745     -0.00000
     11       5.6306     -0.00000
     12       6.7997      0.00000

 k-point   111 :       0.3500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -7.7564      1.00000
      2      -6.3604      1.00000
      3      -4.5087      1.00000
      4      -2.0761      1.00000
      5      -1.5139      1.00000
      6      -0.1537      1.00000
      7       1.5163     -0.00316
      8       1.7321     -0.00001
      9       4.0428     -0.00000
     10       4.8745     -0.00000
     11       5.6306     -0.00000
     12       6.7997      0.00000

 k-point   112 :      -0.1000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -7.7564      1.00000
      2      -6.3604      1.00000
      3      -4.5087      1.00000
      4      -2.0761      1.00000
      5      -1.5139      1.00000
      6      -0.1537      1.00000
      7       1.5163     -0.00316
      8       1.7321     -0.00001
      9       4.0428     -0.00000
     10       4.8745     -0.00000
     11       5.6306     -0.00000
     12       6.7997      0.00000

 k-point   113 :       0.3500   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.7564      1.00000
      2      -6.3604      1.00000
      3      -4.5087      1.00000
      4      -2.0761      1.00000
      5      -1.5139      1.00000
      6      -0.1537      1.00000
      7       1.5163     -0.00316
      8       1.7321     -0.00001
      9       4.0428     -0.00000
     10       4.8745     -0.00000
     11       5.6306     -0.00000
     12       6.7997      0.00000

 k-point   114 :      -0.1000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -7.7564      1.00000
      2      -6.3604      1.00000
      3      -4.5087      1.00000
      4      -2.0761      1.00000
      5      -1.5139      1.00000
      6      -0.1537      1.00000
      7       1.5163     -0.00316
      8       1.7321     -0.00001
      9       4.0428     -0.00000
     10       4.8745     -0.00000
     11       5.6306     -0.00000
     12       6.7997      0.00000

 k-point   115 :      -0.4500   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -7.7564      1.00000
      2      -6.3604      1.00000
      3      -4.5087      1.00000
      4      -2.0761      1.00000
      5      -1.5139      1.00000
      6      -0.1537      1.00000
      7       1.5163     -0.00316
      8       1.7321     -0.00001
      9       4.0428     -0.00000
     10       4.8745     -0.00000
     11       5.6306     -0.00000
     12       6.7997      0.00000

 k-point   116 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.4693      1.00000
      2      -5.0754      1.00000
      3      -3.4665      1.00000
      4      -3.2785      1.00000
      5      -2.0649      1.00000
      6      -0.4731      1.00000
      7       0.1482      1.00000
      8       2.5205     -0.00000
      9       2.8063     -0.00000
     10       5.0932     -0.00000
     11       5.4935     -0.00000
     12       6.2308     -0.00000

 k-point   117 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.4693      1.00000
      2      -5.0754      1.00000
      3      -3.4665      1.00000
      4      -3.2785      1.00000
      5      -2.0649      1.00000
      6      -0.4731      1.00000
      7       0.1482      1.00000
      8       2.5205     -0.00000
      9       2.8063     -0.00000
     10       5.0932     -0.00000
     11       5.4935     -0.00000
     12       6.2308     -0.00000

 k-point   118 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.4693      1.00000
      2      -5.0754      1.00000
      3      -3.4665      1.00000
      4      -3.2785      1.00000
      5      -2.0649      1.00000
      6      -0.4731      1.00000
      7       0.1482      1.00000
      8       2.5205     -0.00000
      9       2.8063     -0.00000
     10       5.0932     -0.00000
     11       5.4935     -0.00000
     12       6.2308     -0.00000

 k-point   119 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.4693      1.00000
      2      -5.0754      1.00000
      3      -3.4665      1.00000
      4      -3.2785      1.00000
      5      -2.0649      1.00000
      6      -0.4731      1.00000
      7       0.1482      1.00000
      8       2.5205     -0.00000
      9       2.8063     -0.00000
     10       5.0932     -0.00000
     11       5.4935     -0.00000
     12       6.2308     -0.00000

 k-point   120 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.4693      1.00000
      2      -5.0754      1.00000
      3      -3.4665      1.00000
      4      -3.2785      1.00000
      5      -2.0649      1.00000
      6      -0.4731      1.00000
      7       0.1482      1.00000
      8       2.5205     -0.00000
      9       2.8063     -0.00000
     10       5.0932     -0.00000
     11       5.4935     -0.00000
     12       6.2308     -0.00000

 k-point   121 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.4693      1.00000
      2      -5.0754      1.00000
      3      -3.4665      1.00000
      4      -3.2785      1.00000
      5      -2.0649      1.00000
      6      -0.4731      1.00000
      7       0.1482      1.00000
      8       2.5205     -0.00000
      9       2.8063     -0.00000
     10       5.0932     -0.00000
     11       5.4935     -0.00000
     12       6.2308     -0.00000

 k-point   122 :      -0.4500    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0539      1.00000
      2      -5.0116      1.00000
      3      -3.7115      1.00000
      4      -3.6220      1.00000
      5      -2.1172      1.00000
      6      -1.2939      1.00000
      7       0.9272      0.95136
      8       1.2487     -0.01446
      9       3.8346     -0.00000
     10       4.2917     -0.00000
     11       5.2267     -0.00000
     12       6.4442     -0.00000

 k-point   123 :       0.4500   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.0539      1.00000
      2      -5.0116      1.00000
      3      -3.7115      1.00000
      4      -3.6220      1.00000
      5      -2.1172      1.00000
      6      -1.2939      1.00000
      7       0.9272      0.95136
      8       1.2487     -0.01446
      9       3.8346     -0.00000
     10       4.2917     -0.00000
     11       5.2267     -0.00000
     12       6.4442     -0.00000

 k-point   124 :      -0.1000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.0539      1.00000
      2      -5.0116      1.00000
      3      -3.7115      1.00000
      4      -3.6220      1.00000
      5      -2.1172      1.00000
      6      -1.2939      1.00000
      7       0.9272      0.95137
      8       1.2487     -0.01446
      9       3.8346     -0.00000
     10       4.2917     -0.00000
     11       5.2267     -0.00000
     12       6.4442     -0.00000

 k-point   125 :       0.3000    0.1500    0.0000
  band No.  band energies     occupation 
      1     -10.7745      1.00000
      2      -9.3910      1.00000
      3      -7.5358      1.00000
      4      -4.8041      1.00000
      5      -1.4639      1.00000
      6       2.1775     -0.00000
      7       4.5548     -0.00000
      8       5.4288     -0.00000
      9       5.6490     -0.00000
     10       6.1311     -0.00000
     11       6.6484      0.00000
     12       6.8294      0.00000

 k-point   126 :       0.1500    0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.7745      1.00000
      2      -9.3910      1.00000
      3      -7.5358      1.00000
      4      -4.8041      1.00000
      5      -1.4639      1.00000
      6       2.1775     -0.00000
      7       4.5548     -0.00000
      8       5.4288     -0.00000
      9       5.6490     -0.00000
     10       6.1311     -0.00000
     11       6.6484      0.00000
     12       6.8294      0.00000

 k-point   127 :      -0.1500    0.1500    0.0000
  band No.  band energies     occupation 
      1     -10.7745      1.00000
      2      -9.3910      1.00000
      3      -7.5358      1.00000
      4      -4.8041      1.00000
      5      -1.4639      1.00000
      6       2.1775     -0.00000
      7       4.5548     -0.00000
      8       5.4288     -0.00000
      9       5.6490     -0.00000
     10       6.1311     -0.00000
     11       6.6484      0.00000
     12       6.8293      0.00000

 k-point   128 :       0.3500    0.1500    0.0000
  band No.  band energies     occupation 
      1     -10.0216      1.00000
      2      -8.6345      1.00000
      3      -6.7762      1.00000
      4      -4.0420      1.00000
      5      -0.7349      1.00000
      6       2.6387     -0.00000
      7       3.5986     -0.00000
      8       4.6454     -0.00000
      9       4.9028     -0.00000
     10       5.5846     -0.00000
     11       5.9449     -0.00000
     12       6.5381      0.00000

 k-point   129 :       0.2000    0.3500    0.0000
  band No.  band energies     occupation 
      1     -10.0216      1.00000
      2      -8.6345      1.00000
      3      -6.7762      1.00000
      4      -4.0420      1.00000
      5      -0.7349      1.00000
      6       2.6387     -0.00000
      7       3.5986     -0.00000
      8       4.6454     -0.00000
      9       4.9028     -0.00000
     10       5.5846     -0.00000
     11       5.9449     -0.00000
     12       6.5381      0.00000

 k-point   130 :      -0.1500    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0216      1.00000
      2      -8.6345      1.00000
      3      -6.7762      1.00000
      4      -4.0420      1.00000
      5      -0.7349      1.00000
      6       2.6387     -0.00000
      7       3.5986     -0.00000
      8       4.6454     -0.00000
      9       4.9028     -0.00000
     10       5.5846     -0.00000
     11       5.9449     -0.00000
     12       6.5381      0.00000

 k-point   131 :       0.2000   -0.1500    0.0000
  band No.  band energies     occupation 
      1     -10.0216      1.00000
      2      -8.6345      1.00000
      3      -6.7762      1.00000
      4      -4.0420      1.00000
      5      -0.7349      1.00000
      6       2.6387     -0.00000
      7       3.5986     -0.00000
      8       4.6454     -0.00000
      9       4.9028     -0.00000
     10       5.5846     -0.00000
     11       5.9449     -0.00000
     12       6.5381      0.00000

 k-point   132 :      -0.1500   -0.3500    0.0000
  band No.  band energies     occupation 
      1     -10.0216      1.00000
      2      -8.6345      1.00000
      3      -6.7762      1.00000
      4      -4.0420      1.00000
      5      -0.7349      1.00000
      6       2.6387     -0.00000
      7       3.5986     -0.00000
      8       4.6454     -0.00000
      9       4.9028     -0.00000
     10       5.5846     -0.00000
     11       5.9449     -0.00000
     12       6.5381      0.00000

 k-point   133 :      -0.3500   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0216      1.00000
      2      -8.6345      1.00000
      3      -6.7762      1.00000
      4      -4.0420      1.00000
      5      -0.7349      1.00000
      6       2.6387     -0.00000
      7       3.5986     -0.00000
      8       4.6454     -0.00000
      9       4.9028     -0.00000
     10       5.5846     -0.00000
     11       5.9449     -0.00000
     12       6.5381      0.00000

 k-point   134 :       0.4000    0.1500    0.0000
  band No.  band energies     occupation 
      1      -9.1168      1.00000
      2      -7.7254      1.00000
      3      -5.8655      1.00000
      4      -3.1412      1.00000
      5       0.0536      1.00000
      6       1.4691     -0.00745
      7       2.8066     -0.00000
      8       3.6142     -0.00000
      9       4.4119     -0.00000
     10       4.5267     -0.00000
     11       5.6127     -0.00000
     12       6.2498     -0.00000

 k-point   135 :       0.2500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.1168      1.00000
      2      -7.7254      1.00000
      3      -5.8655      1.00000
      4      -3.1412      1.00000
      5       0.0536      1.00000
      6       1.4691     -0.00745
      7       2.8066     -0.00000
      8       3.6142     -0.00000
      9       4.4119     -0.00000
     10       4.5267     -0.00000
     11       5.6127     -0.00000
     12       6.2498     -0.00000

 k-point   136 :      -0.1500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1168      1.00000
      2      -7.7254      1.00000
      3      -5.8655      1.00000
      4      -3.1412      1.00000
      5       0.0536      1.00000
      6       1.4691     -0.00745
      7       2.8066     -0.00000
      8       3.6142     -0.00000
      9       4.4119     -0.00000
     10       4.5267     -0.00000
     11       5.6127     -0.00000
     12       6.2498     -0.00000

 k-point   137 :       0.2500   -0.1500    0.0000
  band No.  band energies     occupation 
      1      -9.1168      1.00000
      2      -7.7254      1.00000
      3      -5.8655      1.00000
      4      -3.1412      1.00000
      5       0.0536      1.00000
      6       1.4691     -0.00745
      7       2.8066     -0.00000
      8       3.6142     -0.00000
      9       4.4119     -0.00000
     10       4.5267     -0.00000
     11       5.6127     -0.00000
     12       6.2498     -0.00000

 k-point   138 :      -0.1500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.1168      1.00000
      2      -7.7254      1.00000
      3      -5.8655      1.00000
      4      -3.1412      1.00000
      5       0.0536      1.00000
      6       1.4691     -0.00745
      7       2.8066     -0.00000
      8       3.6142     -0.00000
      9       4.4119     -0.00000
     10       4.5267     -0.00000
     11       5.6127     -0.00000
     12       6.2498     -0.00000

 k-point   139 :      -0.4000   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1168      1.00000
      2      -7.7254      1.00000
      3      -5.8655      1.00000
      4      -3.1412      1.00000
      5       0.0536      1.00000
      6       1.4691     -0.00745
      7       2.8066     -0.00000
      8       3.6142     -0.00000
      9       4.4119     -0.00000
     10       4.5267     -0.00000
     11       5.6127     -0.00000
     12       6.2498     -0.00000

 k-point   140 :       0.4500    0.1500    0.0000
  band No.  band energies     occupation 
      1      -8.0590      1.00000
      2      -6.6638      1.00000
      3      -4.8073      1.00000
      4      -2.1486      1.00000
      5      -0.5460      1.00000
      6       0.8124      1.03532
      7       1.4802     -0.00632
      8       2.7124     -0.00000
      9       3.6340     -0.00000
     10       4.7231     -0.00000
     11       5.0622     -0.00000
     12       5.7741     -0.00000

 k-point   141 :       0.3000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.0590      1.00000
      2      -6.6638      1.00000
      3      -4.8073      1.00000
      4      -2.1486      1.00000
      5      -0.5460      1.00000
      6       0.8124      1.03532
      7       1.4802     -0.00632
      8       2.7124     -0.00000
      9       3.6340     -0.00000
     10       4.7231     -0.00000
     11       5.0622     -0.00000
     12       5.7741     -0.00000

 k-point   142 :      -0.1500    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.0590      1.00000
      2      -6.6638      1.00000
      3      -4.8073      1.00000
      4      -2.1486      1.00000
      5      -0.5460      1.00000
      6       0.8124      1.03532
      7       1.4802     -0.00632
      8       2.7124     -0.00000
      9       3.6340     -0.00000
     10       4.7231     -0.00000
     11       5.0622     -0.00000
     12       5.7741     -0.00000

 k-point   143 :       0.3000   -0.1500    0.0000
  band No.  band energies     occupation 
      1      -8.0590      1.00000
      2      -6.6638      1.00000
      3      -4.8073      1.00000
      4      -2.1486      1.00000
      5      -0.5460      1.00000
      6       0.8124      1.03532
      7       1.4802     -0.00632
      8       2.7124     -0.00000
      9       3.6340     -0.00000
     10       4.7231     -0.00000
     11       5.0622     -0.00000
     12       5.7741     -0.00000

 k-point   144 :      -0.1500   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.0590      1.00000
      2      -6.6638      1.00000
      3      -4.8073      1.00000
      4      -2.1486      1.00000
      5      -0.5460      1.00000
      6       0.8124      1.03532
      7       1.4802     -0.00632
      8       2.7124     -0.00000
      9       3.6340     -0.00000
     10       4.7231     -0.00000
     11       5.0622     -0.00000
     12       5.7741     -0.00000

 k-point   145 :      -0.4500   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.0590      1.00000
      2      -6.6638      1.00000
      3      -4.8073      1.00000
      4      -2.1486      1.00000
      5      -0.5460      1.00000
      6       0.8124      1.03532
      7       1.4802     -0.00632
      8       2.7124     -0.00000
      9       3.6340     -0.00000
     10       4.7231     -0.00000
     11       5.0622     -0.00000
     12       5.7741     -0.00000

 k-point   146 :       0.5000    0.1500    0.0000
  band No.  band energies     occupation 
      1      -6.8478      1.00000
      2      -5.4518      1.00000
      3      -3.6186      1.00000
      4      -2.3736      1.00000
      5      -1.2730      1.00000
      6      -0.3841      1.00000
      7       1.0417      0.59515
      8       2.3721     -0.00000
      9       3.2345     -0.00000
     10       3.8976     -0.00000
     11       4.9915     -0.00000
     12       5.9717     -0.00000

 k-point   147 :       0.3500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.8478      1.00000
      2      -5.4518      1.00000
      3      -3.6186      1.00000
      4      -2.3736      1.00000
      5      -1.2730      1.00000
      6      -0.3841      1.00000
      7       1.0417      0.59515
      8       2.3721     -0.00000
      9       3.2345     -0.00000
     10       3.8976     -0.00000
     11       4.9915     -0.00000
     12       5.9717     -0.00000

 k-point   148 :      -0.1500    0.3500    0.0000
  band No.  band energies     occupation 
      1      -6.8478      1.00000
      2      -5.4518      1.00000
      3      -3.6186      1.00000
      4      -2.3736      1.00000
      5      -1.2730      1.00000
      6      -0.3841      1.00000
      7       1.0417      0.59515
      8       2.3721     -0.00000
      9       3.2345     -0.00000
     10       3.8976     -0.00000
     11       4.9915     -0.00000
     12       5.9717     -0.00000

 k-point   149 :       0.3500   -0.1500    0.0000
  band No.  band energies     occupation 
      1      -6.8478      1.00000
      2      -5.4518      1.00000
      3      -3.6186      1.00000
      4      -2.3736      1.00000
      5      -1.2730      1.00000
      6      -0.3841      1.00000
      7       1.0417      0.59515
      8       2.3721     -0.00000
      9       3.2345     -0.00000
     10       3.8976     -0.00000
     11       4.9915     -0.00000
     12       5.9717     -0.00000

 k-point   150 :      -0.1500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.8478      1.00000
      2      -5.4518      1.00000
      3      -3.6186      1.00000
      4      -2.3736      1.00000
      5      -1.2730      1.00000
      6      -0.3841      1.00000
      7       1.0417      0.59516
      8       2.3721     -0.00000
      9       3.2345     -0.00000
     10       3.8976     -0.00000
     11       4.9915     -0.00000
     12       5.9717     -0.00000

 k-point   151 :       0.5000   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -6.8478      1.00000
      2      -5.4518      1.00000
      3      -3.6186      1.00000
      4      -2.3736      1.00000
      5      -1.2730      1.00000
      6      -0.3841      1.00000
      7       1.0417      0.59515
      8       2.3721     -0.00000
      9       3.2345     -0.00000
     10       3.8976     -0.00000
     11       4.9915     -0.00000
     12       5.9717     -0.00000

 k-point   152 :      -0.4500    0.1500    0.0000
  band No.  band energies     occupation 
      1      -5.4852      1.00000
      2      -4.1036      1.00000
      3      -3.9761      1.00000
      4      -2.7432      1.00000
      5      -2.1557      1.00000
      6      -0.6053      1.00000
      7       0.6587      1.00738
      8       1.9819     -0.00000
      9       3.2387     -0.00000
     10       3.9101     -0.00000
     11       4.7628     -0.00000
     12       5.2878     -0.00000

 k-point   153 :       0.4000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.4852      1.00000
      2      -4.1036      1.00000
      3      -3.9761      1.00000
      4      -2.7432      1.00000
      5      -2.1557      1.00000
      6      -0.6053      1.00000
      7       0.6587      1.00738
      8       1.9819     -0.00000
      9       3.2387     -0.00000
     10       3.9101     -0.00000
     11       4.7628     -0.00000
     12       5.2878     -0.00000

 k-point   154 :      -0.1500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.4852      1.00000
      2      -4.1036      1.00000
      3      -3.9761      1.00000
      4      -2.7432      1.00000
      5      -2.1557      1.00000
      6      -0.6053      1.00000
      7       0.6587      1.00738
      8       1.9819     -0.00000
      9       3.2387     -0.00000
     10       3.9101     -0.00000
     11       4.7628     -0.00000
     12       5.2878     -0.00000

 k-point   155 :       0.4000   -0.1500    0.0000
  band No.  band energies     occupation 
      1      -5.4852      1.00000
      2      -4.1036      1.00000
      3      -3.9761      1.00000
      4      -2.7432      1.00000
      5      -2.1557      1.00000
      6      -0.6053      1.00000
      7       0.6587      1.00738
      8       1.9819     -0.00000
      9       3.2387     -0.00000
     10       3.9101     -0.00000
     11       4.7628     -0.00000
     12       5.2878     -0.00000

 k-point   156 :      -0.1500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.4852      1.00000
      2      -4.1036      1.00000
      3      -3.9761      1.00000
      4      -2.7432      1.00000
      5      -2.1557      1.00000
      6      -0.6053      1.00000
      7       0.6587      1.00738
      8       1.9819     -0.00000
      9       3.2387     -0.00000
     10       3.9101     -0.00000
     11       4.7628     -0.00000
     12       5.2878     -0.00000

 k-point   157 :       0.4500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.4852      1.00000
      2      -4.1036      1.00000
      3      -3.9761      1.00000
      4      -2.7432      1.00000
      5      -2.1557      1.00000
      6      -0.6053      1.00000
      7       0.6587      1.00738
      8       1.9819     -0.00000
      9       3.2387     -0.00000
     10       3.9101     -0.00000
     11       4.7628     -0.00000
     12       5.2878     -0.00000

 k-point   158 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.1923      1.00000
      2      -7.8013      1.00000
      3      -5.9413      1.00000
      4      -3.2139      1.00000
      5       0.0264      1.00000
      6       2.5205     -0.00000
      7       2.7894     -0.00000
      8       3.7844     -0.00000
      9       4.0639     -0.00000
     10       4.4524     -0.00000
     11       5.5519     -0.00000
     12       5.8919     -0.00000

 k-point   159 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.1923      1.00000
      2      -7.8013      1.00000
      3      -5.9413      1.00000
      4      -3.2139      1.00000
      5       0.0264      1.00000
      6       2.5205     -0.00000
      7       2.7894     -0.00000
      8       3.7844     -0.00000
      9       4.0639     -0.00000
     10       4.4524     -0.00000
     11       5.5519     -0.00000
     12       5.8919     -0.00000

 k-point   160 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.1923      1.00000
      2      -7.8013      1.00000
      3      -5.9413      1.00000
      4      -3.2139      1.00000
      5       0.0264      1.00000
      6       2.5205     -0.00000
      7       2.7894     -0.00000
      8       3.7844     -0.00000
      9       4.0639     -0.00000
     10       4.4524     -0.00000
     11       5.5519     -0.00000
     12       5.8919     -0.00000

 k-point   161 :       0.4500    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.2102      1.00000
      2      -6.8155      1.00000
      3      -4.9575      1.00000
      4      -2.2643      1.00000
      5       0.4857      1.00017
      6       1.2416     -0.00869
      7       2.2778     -0.00000
      8       2.3471     -0.00000
      9       3.4685     -0.00000
     10       4.0353     -0.00000
     11       4.8641     -0.00000
     12       5.4506     -0.00000

 k-point   162 :       0.2500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.2102      1.00000
      2      -6.8155      1.00000
      3      -4.9575      1.00000
      4      -2.2643      1.00000
      5       0.4857      1.00017
      6       1.2416     -0.00870
      7       2.2778     -0.00000
      8       2.3471     -0.00000
      9       3.4685     -0.00000
     10       4.0353     -0.00000
     11       4.8641     -0.00000
     12       5.4506     -0.00000

 k-point   163 :      -0.2000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.2102      1.00000
      2      -6.8155      1.00000
      3      -4.9575      1.00000
      4      -2.2643      1.00000
      5       0.4857      1.00017
      6       1.2416     -0.00869
      7       2.2778     -0.00000
      8       2.3471     -0.00000
      9       3.4685     -0.00000
     10       4.0353     -0.00000
     11       4.8641     -0.00000
     12       5.4506     -0.00000

 k-point   164 :       0.2500   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.2102      1.00000
      2      -6.8155      1.00000
      3      -4.9575      1.00000
      4      -2.2643      1.00000
      5       0.4857      1.00017
      6       1.2416     -0.00870
      7       2.2778     -0.00000
      8       2.3471     -0.00000
      9       3.4685     -0.00000
     10       4.0353     -0.00000
     11       4.8641     -0.00000
     12       5.4506     -0.00000

 k-point   165 :      -0.2000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.2102      1.00000
      2      -6.8155      1.00000
      3      -4.9575      1.00000
      4      -2.2643      1.00000
      5       0.4857      1.00017
      6       1.2416     -0.00869
      7       2.2778     -0.00000
      8       2.3471     -0.00000
      9       3.4685     -0.00000
     10       4.0353     -0.00000
     11       4.8641     -0.00000
     12       5.4506     -0.00000

 k-point   166 :      -0.4500   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.2102      1.00000
      2      -6.8155      1.00000
      3      -4.9575      1.00000
      4      -2.2643      1.00000
      5       0.4857      1.00017
      6       1.2416     -0.00870
      7       2.2778     -0.00000
      8       2.3471     -0.00000
      9       3.4685     -0.00000
     10       4.0353     -0.00000
     11       4.8641     -0.00000
     12       5.4506     -0.00000

 k-point   167 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.0749      1.00000
      2      -5.6785      1.00000
      3      -3.8334      1.00000
      4      -1.4283      1.00000
      5      -0.8604      1.00000
      6       0.4682      1.00011
      7       1.6692     -0.00008
      8       2.1538     -0.00000
      9       2.4880     -0.00000
     10       3.3714     -0.00000
     11       4.7886     -0.00000
     12       5.3184     -0.00000

 k-point   168 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.0749      1.00000
      2      -5.6785      1.00000
      3      -3.8334      1.00000
      4      -1.4283      1.00000
      5      -0.8604      1.00000
      6       0.4682      1.00011
      7       1.6692     -0.00008
      8       2.1538     -0.00000
      9       2.4880     -0.00000
     10       3.3714     -0.00000
     11       4.7886     -0.00000
     12       5.3184     -0.00000

 k-point   169 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0749      1.00000
      2      -5.6785      1.00000
      3      -3.8334      1.00000
      4      -1.4283      1.00000
      5      -0.8604      1.00000
      6       0.4682      1.00011
      7       1.6692     -0.00008
      8       2.1538     -0.00000
      9       2.4880     -0.00000
     10       3.3714     -0.00000
     11       4.7886     -0.00000
     12       5.3184     -0.00000

 k-point   170 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.0749      1.00000
      2      -5.6785      1.00000
      3      -3.8334      1.00000
      4      -1.4283      1.00000
      5      -0.8604      1.00000
      6       0.4682      1.00011
      7       1.6692     -0.00008
      8       2.1538     -0.00000
      9       2.4880     -0.00000
     10       3.3714     -0.00000
     11       4.7886     -0.00000
     12       5.3184     -0.00000

 k-point   171 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.0749      1.00000
      2      -5.6785      1.00000
      3      -3.8334      1.00000
      4      -1.4283      1.00000
      5      -0.8604      1.00000
      6       0.4682      1.00011
      7       1.6692     -0.00008
      8       2.1538     -0.00000
      9       2.4880     -0.00000
     10       3.3714     -0.00000
     11       4.7886     -0.00000
     12       5.3184     -0.00000

 k-point   172 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0749      1.00000
      2      -5.6785      1.00000
      3      -3.8334      1.00000
      4      -1.4283      1.00000
      5      -0.8604      1.00000
      6       0.4682      1.00011
      7       1.6692     -0.00008
      8       2.1538     -0.00000
      9       2.4880     -0.00000
     10       3.3714     -0.00000
     11       4.7886     -0.00000
     12       5.3184     -0.00000

 k-point   173 :      -0.4500    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.7871      1.00000
      2      -4.3962      1.00000
      3      -2.7921      1.00000
      4      -2.6146      1.00000
      5      -1.4036      1.00000
      6       0.1317      1.00000
      7       0.6942      1.01248
      8       1.6049     -0.00045
      9       2.8258     -0.00000
     10       3.4908     -0.00000
     11       3.7833     -0.00000
     12       4.9715     -0.00000

 k-point   174 :       0.3500   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.7871      1.00000
      2      -4.3962      1.00000
      3      -2.7921      1.00000
      4      -2.6146      1.00000
      5      -1.4036      1.00000
      6       0.1317      1.00000
      7       0.6942      1.01248
      8       1.6049     -0.00045
      9       2.8258     -0.00000
     10       3.4908     -0.00000
     11       3.7833     -0.00000
     12       4.9715     -0.00000

 k-point   175 :      -0.2000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -5.7871      1.00000
      2      -4.3962      1.00000
      3      -2.7921      1.00000
      4      -2.6146      1.00000
      5      -1.4036      1.00000
      6       0.1317      1.00000
      7       0.6942      1.01248
      8       1.6049     -0.00045
      9       2.8258     -0.00000
     10       3.4908     -0.00000
     11       3.7833     -0.00000
     12       4.9715     -0.00000

 k-point   176 :       0.3500   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.7871      1.00000
      2      -4.3962      1.00000
      3      -2.7921      1.00000
      4      -2.6146      1.00000
      5      -1.4036      1.00000
      6       0.1317      1.00000
      7       0.6942      1.01248
      8       1.6049     -0.00045
      9       2.8258     -0.00000
     10       3.4908     -0.00000
     11       3.7833     -0.00000
     12       4.9715     -0.00000

 k-point   177 :      -0.2000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.7871      1.00000
      2      -4.3962      1.00000
      3      -2.7921      1.00000
      4      -2.6146      1.00000
      5      -1.4036      1.00000
      6       0.1317      1.00000
      7       0.6942      1.01248
      8       1.6049     -0.00045
      9       2.8258     -0.00000
     10       3.4908     -0.00000
     11       3.7833     -0.00000
     12       4.9715     -0.00000

 k-point   178 :       0.4500   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -5.7871      1.00000
      2      -4.3962      1.00000
      3      -2.7921      1.00000
      4      -2.6146      1.00000
      5      -1.4036      1.00000
      6       0.1317      1.00000
      7       0.6942      1.01248
      8       1.6049     -0.00045
      9       2.8258     -0.00000
     10       3.4908     -0.00000
     11       3.7833     -0.00000
     12       4.9715     -0.00000

 k-point   179 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -4.3765      1.00000
      2      -4.3277      1.00000
      3      -3.0398      1.00000
      4      -2.9498      1.00000
      5      -1.4717      1.00000
      6      -0.6347      1.00000
      7       1.2086      0.03523
      8       1.3788     -0.02413
      9       2.2842     -0.00000
     10       3.3054     -0.00000
     11       4.6099     -0.00000
     12       4.9098     -0.00000

 k-point   180 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.3765      1.00000
      2      -4.3277      1.00000
      3      -3.0398      1.00000
      4      -2.9498      1.00000
      5      -1.4717      1.00000
      6      -0.6347      1.00000
      7       1.2086      0.03523
      8       1.3788     -0.02413
      9       2.2842     -0.00000
     10       3.3054     -0.00000
     11       4.6100     -0.00000
     12       4.9098     -0.00000

 k-point   181 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.3765      1.00000
      2      -4.3277      1.00000
      3      -3.0398      1.00000
      4      -2.9498      1.00000
      5      -1.4717      1.00000
      6      -0.6347      1.00000
      7       1.2086      0.03523
      8       1.3788     -0.02413
      9       2.2842     -0.00000
     10       3.3054     -0.00000
     11       4.6100     -0.00000
     12       4.9099     -0.00000

 k-point   182 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.1506      1.00000
      2      -5.7541      1.00000
      3      -3.9061      1.00000
      4      -1.3193      1.00000
      5       0.1725      1.00000
      6       0.4652      1.00010
      7       1.5622     -0.00120
      8       1.8934     -0.00000
      9       2.4735     -0.00000
     10       3.2700     -0.00000
     11       4.0607     -0.00000
     12       5.5773     -0.00000

 k-point   183 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.1506      1.00000
      2      -5.7541      1.00000
      3      -3.9061      1.00000
      4      -1.3193      1.00000
      5       0.1725      1.00000
      6       0.4652      1.00010
      7       1.5622     -0.00120
      8       1.8934     -0.00000
      9       2.4735     -0.00000
     10       3.2700     -0.00000
     11       4.0607     -0.00000
     12       5.5773     -0.00000

 k-point   184 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.1506      1.00000
      2      -5.7541      1.00000
      3      -3.9061      1.00000
      4      -1.3193      1.00000
      5       0.1725      1.00000
      6       0.4652      1.00010
      7       1.5622     -0.00120
      8       1.8934     -0.00000
      9       2.4735     -0.00000
     10       3.2700     -0.00000
     11       4.0607     -0.00000
     12       5.5773     -0.00000

 k-point   185 :      -0.4500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.9383      1.00000
      2      -4.5451      1.00000
      3      -2.7321      1.00000
      4      -1.4856      1.00000
      5      -0.4855      1.00000
      6      -0.0571      1.00000
      7       0.5383      1.00066
      8       1.3471     -0.03121
      9       2.1455     -0.00000
     10       3.3671     -0.00000
     11       3.5121     -0.00000
     12       4.6728     -0.00000

 k-point   186 :       0.3000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.9383      1.00000
      2      -4.5451      1.00000
      3      -2.7321      1.00000
      4      -1.4856      1.00000
      5      -0.4855      1.00000
      6      -0.0571      1.00000
      7       0.5383      1.00066
      8       1.3471     -0.03121
      9       2.1455     -0.00000
     10       3.3671     -0.00000
     11       3.5121     -0.00000
     12       4.6728     -0.00000

 k-point   187 :      -0.2500    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.9383      1.00000
      2      -4.5451      1.00000
      3      -2.7321      1.00000
      4      -1.4856      1.00000
      5      -0.4855      1.00000
      6      -0.0571      1.00000
      7       0.5383      1.00066
      8       1.3471     -0.03121
      9       2.1455     -0.00000
     10       3.3671     -0.00000
     11       3.5121     -0.00000
     12       4.6728     -0.00000

 k-point   188 :       0.3000   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.9383      1.00000
      2      -4.5451      1.00000
      3      -2.7321      1.00000
      4      -1.4856      1.00000
      5      -0.4855      1.00000
      6      -0.0571      1.00000
      7       0.5383      1.00066
      8       1.3471     -0.03121
      9       2.1455     -0.00000
     10       3.3671     -0.00000
     11       3.5121     -0.00000
     12       4.6728     -0.00000

 k-point   189 :      -0.2500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.9383      1.00000
      2      -4.5451      1.00000
      3      -2.7321      1.00000
      4      -1.4856      1.00000
      5      -0.4855      1.00000
      6      -0.0571      1.00000
      7       0.5383      1.00066
      8       1.3471     -0.03121
      9       2.1455     -0.00000
     10       3.3671     -0.00000
     11       3.5121     -0.00000
     12       4.6728     -0.00000

 k-point   190 :       0.4500   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.9383      1.00000
      2      -4.5451      1.00000
      3      -2.7321      1.00000
      4      -1.4856      1.00000
      5      -0.4855      1.00000
      6      -0.0571      1.00000
      7       0.5383      1.00066
      8       1.3471     -0.03121
      9       2.1455     -0.00000
     10       3.3671     -0.00000
     11       3.5121     -0.00000
     12       4.6728     -0.00000

 k-point   191 :      -0.4000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.5771      1.00000
      2      -3.2074      1.00000
      3      -3.0715      1.00000
      4      -1.8669      1.00000
      5      -1.2911      1.00000
      6      -0.1792      1.00000
      7       0.2124      1.00000
      8       0.8944      1.00119
      9       2.0907     -0.00000
     10       3.0247     -0.00000
     11       3.5517     -0.00000
     12       4.5778     -0.00000

 k-point   192 :       0.3500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5771      1.00000
      2      -3.2074      1.00000
      3      -3.0715      1.00000
      4      -1.8669      1.00000
      5      -1.2911      1.00000
      6      -0.1792      1.00000
      7       0.2124      1.00000
      8       0.8944      1.00119
      9       2.0907     -0.00000
     10       3.0247     -0.00000
     11       3.5517     -0.00000
     12       4.5778     -0.00000

 k-point   193 :      -0.2500    0.3500    0.0000
  band No.  band energies     occupation 
      1      -4.5771      1.00000
      2      -3.2074      1.00000
      3      -3.0715      1.00000
      4      -1.8669      1.00000
      5      -1.2911      1.00000
      6      -0.1792      1.00000
      7       0.2124      1.00000
      8       0.8944      1.00119
      9       2.0907     -0.00000
     10       3.0247     -0.00000
     11       3.5517     -0.00000
     12       4.5778     -0.00000

 k-point   194 :       0.3500   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.5771      1.00000
      2      -3.2074      1.00000
      3      -3.0715      1.00000
      4      -1.8669      1.00000
      5      -1.2911      1.00000
      6      -0.1792      1.00000
      7       0.2124      1.00000
      8       0.8944      1.00119
      9       2.0907     -0.00000
     10       3.0247     -0.00000
     11       3.5517     -0.00000
     12       4.5778     -0.00000

 k-point   195 :      -0.2500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5771      1.00000
      2      -3.2074      1.00000
      3      -3.0715      1.00000
      4      -1.8669      1.00000
      5      -1.2911      1.00000
      6      -0.1792      1.00000
      7       0.2124      1.00000
      8       0.8944      1.00119
      9       2.0907     -0.00000
     10       3.0247     -0.00000
     11       3.5517     -0.00000
     12       4.5778     -0.00000

 k-point   196 :       0.4000   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -4.5771      1.00000
      2      -3.2074      1.00000
      3      -3.0715      1.00000
      4      -1.8669      1.00000
      5      -1.2911      1.00000
      6      -0.1792      1.00000
      7       0.2124      1.00000
      8       0.8944      1.00119
      9       2.0907     -0.00000
     10       3.0247     -0.00000
     11       3.5517     -0.00000
     12       4.5778     -0.00000

 k-point   197 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -4.6519      1.00000
      2      -3.2734      1.00000
      3      -1.7012      1.00000
      4      -1.6635      1.00000
      5      -1.5544      1.00000
      6      -0.4648      1.00000
      7      -0.1673      1.00000
      8       0.9289      0.94995
      9       2.0651     -0.00000
     10       2.2569     -0.00000
     11       4.3204     -0.00000
     12       4.5381     -0.00000

 k-point   198 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.6519      1.00000
      2      -3.2734      1.00000
      3      -1.7012      1.00000
      4      -1.6635      1.00000
      5      -1.5544      1.00000
      6      -0.4648      1.00000
      7      -0.1673      1.00000
      8       0.9289      0.94995
      9       2.0651     -0.00000
     10       2.2569     -0.00000
     11       4.3204     -0.00000
     12       4.5370     -0.00000

 k-point   199 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -4.6519      1.00000
      2      -3.2734      1.00000
      3      -1.7012      1.00000
      4      -1.6635      1.00000
      5      -1.5544      1.00000
      6      -0.4648      1.00000
      7      -0.1673      1.00000
      8       0.9289      0.94995
      9       2.0651     -0.00000
     10       2.2569     -0.00000
     11       4.3204     -0.00000
     12       4.5374     -0.00000

 k-point   200 :      -0.3500    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2528      1.00000
      2      -3.1950      1.00000
      3      -1.9486      1.00000
      4      -1.8464      1.00000
      5      -1.7330      1.00000
      6      -0.7056      1.00000
      7      -0.0685      1.00000
      8       0.2435      1.00000
      9       1.8935     -0.00000
     10       2.9483     -0.00000
     11       3.1947     -0.00000
     12       4.3768     -0.00000

 k-point   201 :       0.3500   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -3.2528      1.00000
      2      -3.1950      1.00000
      3      -1.9486      1.00000
      4      -1.8464      1.00000
      5      -1.7330      1.00000
      6      -0.7056      1.00000
      7      -0.0685      1.00000
      8       0.2434      1.00000
      9       1.8935     -0.00000
     10       2.9483     -0.00000
     11       3.1947     -0.00000
     12       4.3768     -0.00000

 k-point   202 :      -0.3000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -3.2528      1.00000
      2      -3.1950      1.00000
      3      -1.9486      1.00000
      4      -1.8464      1.00000
      5      -1.7330      1.00000
      6      -0.7056      1.00000
      7      -0.0685      1.00000
      8       0.2434      1.00000
      9       1.8935     -0.00000
     10       2.9483     -0.00000
     11       3.1947     -0.00000
     12       4.3768     -0.00000
 Fermi energy:         1.0633796405

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.8033      1.00000
      2     -11.4292      1.00000
      3      -9.5861      1.00000
      4      -6.8852      1.00000
      5      -3.5037      1.00000
      6       0.2814      1.00000
      7       3.0351     -0.00000
      8       4.2557     -0.00000
      9       4.9631     -0.00000
     10       6.6197      0.00000
     11       6.8880      0.00000
     12       9.6978      0.00000

 k-point     2 :       0.0500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.7282      1.00000
      2     -11.3538      1.00000
      3      -9.5102      1.00000
      4      -6.8076      1.00000
      5      -3.4271      1.00000
      6       0.3583      1.00000
      7       3.1007     -0.00000
      8       4.3185     -0.00000
      9       5.0247     -0.00000
     10       6.6803      0.00000
     11       6.9480      0.00000
     12       9.7798      0.00000

 k-point     3 :       0.0500    0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.7282      1.00000
      2     -11.3538      1.00000
      3      -9.5102      1.00000
      4      -6.8076      1.00000
      5      -3.4271      1.00000
      6       0.3583      1.00000
      7       3.1007     -0.00000
      8       4.3185     -0.00000
      9       5.0247     -0.00000
     10       6.6803      0.00000
     11       6.9480      0.00000
     12       9.7464      0.00000

 k-point     4 :       0.0000    0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.7282      1.00000
      2     -11.3538      1.00000
      3      -9.5102      1.00000
      4      -6.8076      1.00000
      5      -3.4271      1.00000
      6       0.3583      1.00000
      7       3.1007     -0.00000
      8       4.3185     -0.00000
      9       5.0247     -0.00000
     10       6.6803      0.00000
     11       6.9480      0.00000
     12       9.7466      0.00000

 k-point     5 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.5030      1.00000
      2     -11.1276      1.00000
      3      -9.2824      1.00000
      4      -6.5752      1.00000
      5      -3.1977      1.00000
      6       0.5860      1.00176
      7       3.2959     -0.00000
      8       4.5059     -0.00000
      9       5.2087     -0.00000
     10       6.8603      0.00000
     11       7.1249      0.00000
     12      10.0964      0.00000

 k-point     6 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.5030      1.00000
      2     -11.1276      1.00000
      3      -9.2824      1.00000
      4      -6.5752      1.00000
      5      -3.1977      1.00000
      6       0.5860      1.00176
      7       3.2959     -0.00000
      8       4.5059     -0.00000
      9       5.2087     -0.00000
     10       6.8603      0.00000
     11       7.1249      0.00000
     12      10.0964      0.00000

 k-point     7 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.5030      1.00000
      2     -11.1276      1.00000
      3      -9.2824      1.00000
      4      -6.5752      1.00000
      5      -3.1977      1.00000
      6       0.5860      1.00176
      7       3.2959     -0.00000
      8       4.5059     -0.00000
      9       5.2087     -0.00000
     10       6.8603      0.00000
     11       7.1249      0.00000
     12      10.0964      0.00000

 k-point     8 :       0.1500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.1275      1.00000
      2     -10.7504      1.00000
      3      -8.9027      1.00000
      4      -6.1885      1.00000
      5      -2.8167      1.00000
      6       0.9553      0.90004
      7       3.6149     -0.00000
      8       4.8146     -0.00000
      9       5.5096     -0.00000
     10       7.1393      0.00000
     11       7.3873      0.00000
     12       8.5003      0.00000

 k-point     9 :       0.1500    0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.1275      1.00000
      2     -10.7504      1.00000
      3      -8.9027      1.00000
      4      -6.1885      1.00000
      5      -2.8167      1.00000
      6       0.9553      0.90004
      7       3.6149     -0.00000
      8       4.8146     -0.00000
      9       5.5096     -0.00000
     10       7.1393      0.00000
     11       7.3873      0.00000
     12       8.5034      0.00000

 k-point    10 :       0.0000    0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.1275      1.00000
      2     -10.7504      1.00000
      3      -8.9027      1.00000
      4      -6.1885      1.00000
      5      -2.8167      1.00000
      6       0.9553      0.90004
      7       3.6149     -0.00000
      8       4.8146     -0.00000
      9       5.5096     -0.00000
     10       7.1393      0.00000
     11       7.3873      0.00000
     12       8.5004      0.00000

 k-point    11 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6016      1.00000
      2     -10.2221      1.00000
      3      -8.3712      1.00000
      4      -5.6486      1.00000
      5      -2.2869      1.00000
      6       1.4500     -0.01037
      7       4.0338     -0.00000
      8       5.2149     -0.00000
      9       5.8311     -0.00000
     10       6.3479     -0.00000
     11       7.2716      0.00000
     12       8.2329      0.00000

 k-point    12 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.6016      1.00000
      2     -10.2221      1.00000
      3      -8.3712      1.00000
      4      -5.6486      1.00000
      5      -2.2869      1.00000
      6       1.4500     -0.01037
      7       4.0338     -0.00000
      8       5.2149     -0.00000
      9       5.8311     -0.00000
     10       6.3479     -0.00000
     11       7.2716      0.00000
     12       8.2329      0.00000

 k-point    13 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.6016      1.00000
      2     -10.2221      1.00000
      3      -8.3712      1.00000
      4      -5.6486      1.00000
      5      -2.2869      1.00000
      6       1.4500     -0.01037
      7       4.0338     -0.00000
      8       5.2149     -0.00000
      9       5.8311     -0.00000
     10       6.3479     -0.00000
     11       7.2716      0.00000
     12       8.2329      0.00000

 k-point    14 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9249      1.00000
      2      -9.5422      1.00000
      3      -7.6876      1.00000
      4      -4.9573      1.00000
      5      -1.6144      1.00000
      6       2.0212     -0.00000
      7       3.9239     -0.00000
      8       4.8218     -0.00000
      9       5.3162     -0.00000
     10       5.8651     -0.00000
     11       6.5088     -0.00000
     12       6.9771      0.00000

 k-point    15 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.9249      1.00000
      2      -9.5422      1.00000
      3      -7.6876      1.00000
      4      -4.9573      1.00000
      5      -1.6144      1.00000
      6       2.0212     -0.00000
      7       3.9239     -0.00000
      8       4.8218     -0.00000
      9       5.3162     -0.00000
     10       5.8651     -0.00000
     11       6.5088     -0.00000
     12       6.9771      0.00000

 k-point    16 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.9249      1.00000
      2      -9.5422      1.00000
      3      -7.6876      1.00000
      4      -4.9573      1.00000
      5      -1.6144      1.00000
      6       2.0212     -0.00000
      7       3.9239     -0.00000
      8       4.8218     -0.00000
      9       5.3162     -0.00000
     10       5.8651     -0.00000
     11       6.5088     -0.00000
     12       6.9771      0.00000

 k-point    17 :       0.3000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0970      1.00000
      2      -8.7101      1.00000
      3      -6.8520      1.00000
      4      -4.1190      1.00000
      5      -0.8228      1.00000
      6       1.7966     -0.00000
      7       2.9511     -0.00000
      8       3.4878     -0.00000
      9       4.9247     -0.00000
     10       5.5088     -0.00000
     11       6.5179      0.00000
     12       7.2786      0.00000

 k-point    18 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.0970      1.00000
      2      -8.7101      1.00000
      3      -6.8520      1.00000
      4      -4.1190      1.00000
      5      -0.8228      1.00000
      6       1.7966     -0.00000
      7       2.9511     -0.00000
      8       3.4878     -0.00000
      9       4.9247     -0.00000
     10       5.5088     -0.00000
     11       6.5178     -0.00000
     12       7.3161      0.00000

 k-point    19 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.0970      1.00000
      2      -8.7101      1.00000
      3      -6.8520      1.00000
      4      -4.1190      1.00000
      5      -0.8228      1.00000
      6       1.7966     -0.00000
      7       2.9511     -0.00000
      8       3.4878     -0.00000
      9       4.9247     -0.00000
     10       5.5088     -0.00000
     11       6.5278      0.00000
     12       8.0019      0.00000

 k-point    20 :       0.3500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1167      1.00000
      2      -7.7252      1.00000
      3      -5.8655      1.00000
      4      -3.1507      1.00000
      5      -0.3526      1.00000
      6       0.4496      1.00006
      7       1.4884     -0.00540
      8       3.1561     -0.00000
      9       3.8554     -0.00000
     10       5.6353     -0.00000
     11       6.2325     -0.00000
     12       8.8062      0.00000

 k-point    21 :       0.3500    0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.1167      1.00000
      2      -7.7252      1.00000
      3      -5.8655      1.00000
      4      -3.1507      1.00000
      5      -0.3526      1.00000
      6       0.4496      1.00006
      7       1.4884     -0.00540
      8       3.1561     -0.00000
      9       3.8554     -0.00000
     10       5.6353     -0.00000
     11       6.2325     -0.00000
     12       8.7990      0.00000

 k-point    22 :       0.0000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.1167      1.00000
      2      -7.7252      1.00000
      3      -5.8655      1.00000
      4      -3.1507      1.00000
      5      -0.3526      1.00000
      6       0.4497      1.00006
      7       1.4884     -0.00540
      8       3.1561     -0.00000
      9       3.8554     -0.00000
     10       5.6353     -0.00000
     11       6.2325     -0.00000
     12       8.8185      0.00000

 k-point    23 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.9834      1.00000
      2      -6.5878      1.00000
      3      -4.7347      1.00000
      4      -2.2940      1.00000
      5      -1.7381      1.00000
      6      -0.3724      1.00000
      7       1.3164     -0.03527
      8       1.5259     -0.00272
      9       3.9367     -0.00000
     10       4.8378     -0.00000
     11       6.7190      0.00000
     12       8.4930      0.00000

 k-point    24 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.9834      1.00000
      2      -6.5878      1.00000
      3      -4.7347      1.00000
      4      -2.2940      1.00000
      5      -1.7381      1.00000
      6      -0.3724      1.00000
      7       1.3164     -0.03527
      8       1.5259     -0.00272
      9       3.9367     -0.00000
     10       4.8378     -0.00000
     11       6.7190      0.00000
     12       8.3407      0.00000

 k-point    25 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.9834      1.00000
      2      -6.5878      1.00000
      3      -4.7347      1.00000
      4      -2.2940      1.00000
      5      -1.7381      1.00000
      6      -0.3724      1.00000
      7       1.3164     -0.03527
      8       1.5259     -0.00272
      9       3.9367     -0.00000
     10       4.8378     -0.00000
     11       6.7190      0.00000
     12       8.2748      0.00000

 k-point    26 :       0.4500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.6967      1.00000
      2      -5.3022      1.00000
      3      -3.6922      1.00000
      4      -3.5010      1.00000
      5      -2.2870      1.00000
      6      -0.6900      1.00000
      7      -0.0628      1.00000
      8       2.3563     -0.00000
      9       2.6159     -0.00000
     10       5.2941     -0.00000
     11       5.9062     -0.00000
     12       8.3608      0.00000

 k-point    27 :       0.4500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.6967      1.00000
      2      -5.3022      1.00000
      3      -3.6922      1.00000
      4      -3.5010      1.00000
      5      -2.2870      1.00000
      6      -0.6900      1.00000
      7      -0.0628      1.00000
      8       2.3563     -0.00000
      9       2.6159     -0.00000
     10       5.2941     -0.00000
     11       5.9062     -0.00000
     12       8.3608      0.00000

 k-point    28 :       0.0000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.6967      1.00000
      2      -5.3022      1.00000
      3      -3.6922      1.00000
      4      -3.5010      1.00000
      5      -2.2870      1.00000
      6      -0.6900      1.00000
      7      -0.0628      1.00000
      8       2.3563     -0.00000
      9       2.6159     -0.00000
     10       5.2941     -0.00000
     11       5.9062     -0.00000
     12       8.3608      0.00000

 k-point    29 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2799      1.00000
      2      -5.2399      1.00000
      3      -3.9367      1.00000
      4      -3.8462      1.00000
      5      -2.3343      1.00000
      6      -1.5197      1.00000
      7       0.7267      1.01951
      8       1.0582      0.52827
      9       3.7112     -0.00000
     10       4.1084     -0.00000
     11       6.7526      0.00000
     12       7.5817      0.00000

 k-point    30 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2799      1.00000
      2      -5.2399      1.00000
      3      -3.9367      1.00000
      4      -3.8462      1.00000
      5      -2.3343      1.00000
      6      -1.5197      1.00000
      7       0.7267      1.01951
      8       1.0582      0.52829
      9       3.7112     -0.00000
     10       4.1084     -0.00000
     11       6.7526      0.00000
     12       7.4047      0.00000

 k-point    31 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2799      1.00000
      2      -5.2399      1.00000
      3      -3.9367      1.00000
      4      -3.8462      1.00000
      5      -2.3343      1.00000
      6      -1.5197      1.00000
      7       0.7267      1.01951
      8       1.0582      0.52827
      9       3.7112     -0.00000
     10       4.1084     -0.00000
     11       6.7526      0.00000
     12       7.4047      0.00000

 k-point    32 :       0.1000    0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.5781      1.00000
      2     -11.2030      1.00000
      3      -9.3583      1.00000
      4      -6.6526      1.00000
      5      -3.2741      1.00000
      6       0.5106      1.00030
      7       3.2312     -0.00000
      8       4.4436     -0.00000
      9       5.1476     -0.00000
     10       6.8007      0.00000
     11       7.0667      0.00000
     12      10.4860      0.00000

 k-point    33 :       0.0500    0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.5781      1.00000
      2     -11.2030      1.00000
      3      -9.3583      1.00000
      4      -6.6526      1.00000
      5      -3.2741      1.00000
      6       0.5106      1.00030
      7       3.2312     -0.00000
      8       4.4436     -0.00000
      9       5.1476     -0.00000
     10       6.8007      0.00000
     11       7.0667      0.00000
     12      10.1796      0.00000

 k-point    34 :      -0.0500    0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.5781      1.00000
      2     -11.2030      1.00000
      3      -9.3583      1.00000
      4      -6.6526      1.00000
      5      -3.2741      1.00000
      6       0.5106      1.00030
      7       3.2312     -0.00000
      8       4.4436     -0.00000
      9       5.1476     -0.00000
     10       6.8007      0.00000
     11       7.0667      0.00000
     12      10.0061      0.00000

 k-point    35 :       0.1500    0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.2777      1.00000
      2     -10.9013      1.00000
      3      -9.0546      1.00000
      4      -6.3431      1.00000
      5      -2.9689      1.00000
      6       0.8092      1.03489
      7       3.4886     -0.00000
      8       4.6920     -0.00000
      9       5.3908     -0.00000
     10       7.0363      0.00000
     11       7.2942      0.00000
     12       9.3927      0.00000

 k-point    36 :       0.1000    0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.2777      1.00000
      2     -10.9013      1.00000
      3      -9.0546      1.00000
      4      -6.3431      1.00000
      5      -2.9689      1.00000
      6       0.8092      1.03489
      7       3.4886     -0.00000
      8       4.6920     -0.00000
      9       5.3908     -0.00000
     10       7.0363      0.00000
     11       7.2942      0.00000
     12       9.3927      0.00000

 k-point    37 :      -0.0500    0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.2777      1.00000
      2     -10.9013      1.00000
      3      -9.0546      1.00000
      4      -6.3431      1.00000
      5      -2.9689      1.00000
      6       0.8092      1.03489
      7       3.4886     -0.00000
      8       4.6920     -0.00000
      9       5.3908     -0.00000
     10       7.0363      0.00000
     11       7.2942      0.00000
     12       9.3927      0.00000

 k-point    38 :       0.1000   -0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.2777      1.00000
      2     -10.9013      1.00000
      3      -9.0546      1.00000
      4      -6.3431      1.00000
      5      -2.9689      1.00000
      6       0.8092      1.03489
      7       3.4886     -0.00000
      8       4.6920     -0.00000
      9       5.3908     -0.00000
     10       7.0363      0.00000
     11       7.2942      0.00000
     12       9.3927      0.00000

 k-point    39 :      -0.0500   -0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.2777      1.00000
      2     -10.9013      1.00000
      3      -9.0546      1.00000
      4      -6.3431      1.00000
      5      -2.9689      1.00000
      6       0.8092      1.03489
      7       3.4886     -0.00000
      8       4.6920     -0.00000
      9       5.3908     -0.00000
     10       7.0363      0.00000
     11       7.2942      0.00000
     12       9.3927      0.00000

 k-point    40 :      -0.1500   -0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.2777      1.00000
      2     -10.9013      1.00000
      3      -9.0546      1.00000
      4      -6.3431      1.00000
      5      -2.9689      1.00000
      6       0.8092      1.03489
      7       3.4886     -0.00000
      8       4.6920     -0.00000
      9       5.3908     -0.00000
     10       7.0363      0.00000
     11       7.2942      0.00000
     12       9.3927      0.00000

 k-point    41 :       0.2000    0.0500    0.0000
  band No.  band energies     occupation 
      1     -11.8270      1.00000
      2     -10.4486      1.00000
      3      -8.5990      1.00000
      4      -5.8798      1.00000
      5      -2.5134      1.00000
      6       1.2420     -0.00701
      7       3.8625     -0.00000
      8       5.0559     -0.00000
      9       5.7391     -0.00000
     10       7.1247      0.00000
     11       7.4883      0.00000
     12       7.7857      0.00000

 k-point    42 :       0.1500    0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.8270      1.00000
      2     -10.4486      1.00000
      3      -8.5990      1.00000
      4      -5.8798      1.00000
      5      -2.5134      1.00000
      6       1.2420     -0.00701
      7       3.8625     -0.00000
      8       5.0559     -0.00000
      9       5.7391     -0.00000
     10       7.1247      0.00000
     11       7.4883      0.00000
     12       7.7858      0.00000

 k-point    43 :      -0.0500    0.1500    0.0000
  band No.  band energies     occupation 
      1     -11.8270      1.00000
      2     -10.4486      1.00000
      3      -8.5990      1.00000
      4      -5.8798      1.00000
      5      -2.5134      1.00000
      6       1.2420     -0.00701
      7       3.8625     -0.00000
      8       5.0559     -0.00000
      9       5.7391     -0.00000
     10       7.1247      0.00000
     11       7.4883      0.00000
     12       7.7858      0.00000

 k-point    44 :       0.1500   -0.0500    0.0000
  band No.  band energies     occupation 
      1     -11.8270      1.00000
      2     -10.4486      1.00000
      3      -8.5990      1.00000
      4      -5.8798      1.00000
      5      -2.5134      1.00000
      6       1.2420     -0.00701
      7       3.8625     -0.00000
      8       5.0559     -0.00000
      9       5.7391     -0.00000
     10       7.1247      0.00000
     11       7.4883      0.00000
     12       7.7858      0.00000

 k-point    45 :      -0.0500   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.8270      1.00000
      2     -10.4486      1.00000
      3      -8.5990      1.00000
      4      -5.8798      1.00000
      5      -2.5134      1.00000
      6       1.2420     -0.00701
      7       3.8625     -0.00000
      8       5.0559     -0.00000
      9       5.7391     -0.00000
     10       7.1247      0.00000
     11       7.4883      0.00000
     12       7.7857      0.00000

 k-point    46 :      -0.2000   -0.1500    0.0000
  band No.  band energies     occupation 
      1     -11.8270      1.00000
      2     -10.4486      1.00000
      3      -8.5990      1.00000
      4      -5.8798      1.00000
      5      -2.5134      1.00000
      6       1.2420     -0.00701
      7       3.8625     -0.00000
      8       5.0559     -0.00000
      9       5.7391     -0.00000
     10       7.1244      0.00000
     11       7.4871      0.00000
     12       7.7818      0.00000

 k-point    47 :       0.2500    0.0500    0.0000
  band No.  band energies     occupation 
      1     -11.2257      1.00000
      2      -9.8444      1.00000
      3      -7.9915      1.00000
      4      -5.2641      1.00000
      5      -1.9115      1.00000
      6       1.7851     -0.00000
      7       4.2623     -0.00000
      8       5.1606     -0.00000
      9       5.6643     -0.00000
     10       6.2982     -0.00000
     11       6.3772     -0.00000
     12       7.9314      0.00000

 k-point    48 :       0.2000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.2257      1.00000
      2      -9.8444      1.00000
      3      -7.9915      1.00000
      4      -5.2641      1.00000
      5      -1.9115      1.00000
      6       1.7851     -0.00000
      7       4.2623     -0.00000
      8       5.1606     -0.00000
      9       5.6643     -0.00000
     10       6.2982     -0.00000
     11       6.3772     -0.00000
     12       7.9314      0.00000

 k-point    49 :      -0.0500    0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.2257      1.00000
      2      -9.8444      1.00000
      3      -7.9915      1.00000
      4      -5.2641      1.00000
      5      -1.9115      1.00000
      6       1.7851     -0.00000
      7       4.2623     -0.00000
      8       5.1606     -0.00000
      9       5.6643     -0.00000
     10       6.2982     -0.00000
     11       6.3772     -0.00000
     12       7.9313      0.00000

 k-point    50 :       0.2000   -0.0500    0.0000
  band No.  band energies     occupation 
      1     -11.2257      1.00000
      2      -9.8444      1.00000
      3      -7.9915      1.00000
      4      -5.2641      1.00000
      5      -1.9115      1.00000
      6       1.7851     -0.00000
      7       4.2623     -0.00000
      8       5.1606     -0.00000
      9       5.6643     -0.00000
     10       6.2982     -0.00000
     11       6.3772     -0.00000
     12       7.9314      0.00000

 k-point    51 :      -0.0500   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.2257      1.00000
      2      -9.8444      1.00000
      3      -7.9915      1.00000
      4      -5.2641      1.00000
      5      -1.9115      1.00000
      6       1.7851     -0.00000
      7       4.2623     -0.00000
      8       5.1606     -0.00000
      9       5.6643     -0.00000
     10       6.2982     -0.00000
     11       6.3772     -0.00000
     12       7.9315      0.00000

 k-point    52 :      -0.2500   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.2257      1.00000
      2      -9.8444      1.00000
      3      -7.9915      1.00000
      4      -5.2641      1.00000
      5      -1.9115      1.00000
      6       1.7851     -0.00000
      7       4.2623     -0.00000
      8       5.1606     -0.00000
      9       5.6643     -0.00000
     10       6.2982     -0.00000
     11       6.3772     -0.00000
     12       7.9314      0.00000

 k-point    53 :       0.3000    0.0500    0.0000
  band No.  band energies     occupation 
      1     -10.4735      1.00000
      2      -9.0885      1.00000
      3      -7.2318      1.00000
      4      -4.4988      1.00000
      5      -1.1744      1.00000
      6       2.2584     -0.00000
      7       3.2464     -0.00000
      8       4.4002     -0.00000
      9       5.0758     -0.00000
     10       6.0352     -0.00000
     11       6.2144     -0.00000
     12       7.5580      0.00000

 k-point    54 :       0.2500    0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.4735      1.00000
      2      -9.0885      1.00000
      3      -7.2318      1.00000
      4      -4.4988      1.00000
      5      -1.1744      1.00000
      6       2.2584     -0.00000
      7       3.2464     -0.00000
      8       4.4002     -0.00000
      9       5.0758     -0.00000
     10       6.0352     -0.00000
     11       6.2144     -0.00000
     12       7.5582      0.00000

 k-point    55 :      -0.0500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.4735      1.00000
      2      -9.0885      1.00000
      3      -7.2318      1.00000
      4      -4.4988      1.00000
      5      -1.1744      1.00000
      6       2.2584     -0.00000
      7       3.2464     -0.00000
      8       4.4002     -0.00000
      9       5.0758     -0.00000
     10       6.0352     -0.00000
     11       6.2144     -0.00000
     12       7.5582      0.00000

 k-point    56 :       0.2500   -0.0500    0.0000
  band No.  band energies     occupation 
      1     -10.4735      1.00000
      2      -9.0885      1.00000
      3      -7.2318      1.00000
      4      -4.4988      1.00000
      5      -1.1744      1.00000
      6       2.2584     -0.00000
      7       3.2464     -0.00000
      8       4.4002     -0.00000
      9       5.0758     -0.00000
     10       6.0352     -0.00000
     11       6.2144     -0.00000
     12       7.5582      0.00000

 k-point    57 :      -0.0500   -0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.4735      1.00000
      2      -9.0885      1.00000
      3      -7.2318      1.00000
      4      -4.4988      1.00000
      5      -1.1744      1.00000
      6       2.2584     -0.00000
      7       3.2464     -0.00000
      8       4.4002     -0.00000
      9       5.0758     -0.00000
     10       6.0352     -0.00000
     11       6.2144     -0.00000
     12       7.5584      0.00000

 k-point    58 :      -0.3000   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.4735      1.00000
      2      -9.0885      1.00000
      3      -7.2318      1.00000
      4      -4.4988      1.00000
      5      -1.1744      1.00000
      6       2.2584     -0.00000
      7       3.2464     -0.00000
      8       4.4002     -0.00000
      9       5.0758     -0.00000
     10       6.0352     -0.00000
     11       6.2144     -0.00000
     12       7.5583      0.00000

 k-point    59 :       0.3500    0.0500    0.0000
  band No.  band energies     occupation 
      1      -9.5694      1.00000
      2      -8.1799      1.00000
      3      -6.3205      1.00000
      4      -3.5921      1.00000
      5      -0.3736      1.00000
      6       1.0428      0.59183
      7       2.4007     -0.00000
      8       3.5019     -0.00000
      9       4.1158     -0.00000
     10       5.8468     -0.00000
     11       6.5025     -0.00000
     12       6.9324      0.00000

 k-point    60 :       0.3000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.5694      1.00000
      2      -8.1799      1.00000
      3      -6.3205      1.00000
      4      -3.5921      1.00000
      5      -0.3736      1.00000
      6       1.0428      0.59183
      7       2.4007     -0.00000
      8       3.5019     -0.00000
      9       4.1158     -0.00000
     10       5.8468     -0.00000
     11       6.5025     -0.00000
     12       6.9324      0.00000

 k-point    61 :      -0.0500    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.5694      1.00000
      2      -8.1799      1.00000
      3      -6.3205      1.00000
      4      -3.5921      1.00000
      5      -0.3736      1.00000
      6       1.0428      0.59182
      7       2.4007     -0.00000
      8       3.5019     -0.00000
      9       4.1158     -0.00000
     10       5.8468     -0.00000
     11       6.5025     -0.00000
     12       6.9324      0.00000

 k-point    62 :       0.3000   -0.0500    0.0000
  band No.  band energies     occupation 
      1      -9.5694      1.00000
      2      -8.1799      1.00000
      3      -6.3205      1.00000
      4      -3.5921      1.00000
      5      -0.3736      1.00000
      6       1.0428      0.59183
      7       2.4007     -0.00000
      8       3.5019     -0.00000
      9       4.1158     -0.00000
     10       5.8468     -0.00000
     11       6.5025     -0.00000
     12       6.9324      0.00000

 k-point    63 :      -0.0500   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.5694      1.00000
      2      -8.1799      1.00000
      3      -6.3205      1.00000
      4      -3.5921      1.00000
      5      -0.3736      1.00000
      6       1.0428      0.59182
      7       2.4007     -0.00000
      8       3.5019     -0.00000
      9       4.1158     -0.00000
     10       5.8468     -0.00000
     11       6.5025     -0.00000
     12       6.9324      0.00000

 k-point    64 :      -0.3500   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.5694      1.00000
      2      -8.1799      1.00000
      3      -6.3205      1.00000
      4      -3.5921      1.00000
      5      -0.3736      1.00000
      6       1.0428      0.59183
      7       2.4007     -0.00000
      8       3.5019     -0.00000
      9       4.1158     -0.00000
     10       5.8468     -0.00000
     11       6.5025     -0.00000
     12       6.9324      0.00000

 k-point    65 :       0.4000    0.0500    0.0000
  band No.  band energies     occupation 
      1      -8.5126      1.00000
      2      -7.1186      1.00000
      3      -5.2605      1.00000
      4      -2.5886      1.00000
      5      -0.9871      1.00000
      6       0.3917      1.00001
      7       1.0771      0.45460
      8       2.3283     -0.00000
      9       4.2950     -0.00000
     10       4.8837     -0.00000
     11       6.6293      0.00000
     12       7.2835      0.00000

 k-point    66 :       0.3500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.5126      1.00000
      2      -7.1186      1.00000
      3      -5.2605      1.00000
      4      -2.5886      1.00000
      5      -0.9871      1.00000
      6       0.3917      1.00001
      7       1.0771      0.45462
      8       2.3283     -0.00000
      9       4.2950     -0.00000
     10       4.8837     -0.00000
     11       6.6293      0.00000
     12       7.2835      0.00000

 k-point    67 :      -0.0500    0.3500    0.0000
  band No.  band energies     occupation 
      1      -8.5126      1.00000
      2      -7.1186      1.00000
      3      -5.2605      1.00000
      4      -2.5886      1.00000
      5      -0.9871      1.00000
      6       0.3917      1.00001
      7       1.0771      0.45461
      8       2.3283     -0.00000
      9       4.2950     -0.00000
     10       4.8837     -0.00000
     11       6.6293      0.00000
     12       7.2835      0.00000

 k-point    68 :       0.3500   -0.0500    0.0000
  band No.  band energies     occupation 
      1      -8.5126      1.00000
      2      -7.1186      1.00000
      3      -5.2605      1.00000
      4      -2.5886      1.00000
      5      -0.9871      1.00000
      6       0.3917      1.00001
      7       1.0771      0.45460
      8       2.3283     -0.00000
      9       4.2950     -0.00000
     10       4.8837     -0.00000
     11       6.6293      0.00000
     12       7.2835      0.00000

 k-point    69 :      -0.0500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.5126      1.00000
      2      -7.1186      1.00000
      3      -5.2605      1.00000
      4      -2.5886      1.00000
      5      -0.9871      1.00000
      6       0.3917      1.00001
      7       1.0771      0.45460
      8       2.3283     -0.00000
      9       4.2950     -0.00000
     10       4.8837     -0.00000
     11       6.6293      0.00000
     12       7.2835      0.00000

 k-point    70 :      -0.4000   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -8.5126      1.00000
      2      -7.1186      1.00000
      3      -5.2605      1.00000
      4      -2.5886      1.00000
      5      -0.9871      1.00000
      6       0.3917      1.00001
      7       1.0771      0.45462
      8       2.3283     -0.00000
      9       4.2950     -0.00000
     10       4.8837     -0.00000
     11       6.6293      0.00000
     12       7.2835      0.00000

 k-point    71 :       0.4500    0.0500    0.0000
  band No.  band energies     occupation 
      1      -7.3023      1.00000
      2      -5.9061      1.00000
      3      -4.0673      1.00000
      4      -2.8201      1.00000
      5      -1.7079      1.00000
      6      -0.8166      1.00000
      7       0.6335      1.00473
      8       2.0429     -0.00000
      9       3.1993     -0.00000
     10       5.3385     -0.00000
     11       6.0824     -0.00000
     12       7.0588      0.00000

 k-point    72 :       0.4000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -7.3023      1.00000
      2      -5.9061      1.00000
      3      -4.0673      1.00000
      4      -2.8201      1.00000
      5      -1.7079      1.00000
      6      -0.8166      1.00000
      7       0.6335      1.00473
      8       2.0429     -0.00000
      9       3.1993     -0.00000
     10       5.3385     -0.00000
     11       6.0824     -0.00000
     12       7.0588      0.00000

 k-point    73 :      -0.0500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3023      1.00000
      2      -5.9061      1.00000
      3      -4.0673      1.00000
      4      -2.8201      1.00000
      5      -1.7079      1.00000
      6      -0.8166      1.00000
      7       0.6335      1.00473
      8       2.0429     -0.00000
      9       3.1993     -0.00000
     10       5.3385     -0.00000
     11       6.0824     -0.00000
     12       7.0588      0.00000

 k-point    74 :       0.4000   -0.0500    0.0000
  band No.  band energies     occupation 
      1      -7.3023      1.00000
      2      -5.9061      1.00000
      3      -4.0673      1.00000
      4      -2.8201      1.00000
      5      -1.7079      1.00000
      6      -0.8166      1.00000
      7       0.6335      1.00473
      8       2.0429     -0.00000
      9       3.1993     -0.00000
     10       5.3385     -0.00000
     11       6.0824     -0.00000
     12       7.0588      0.00000

 k-point    75 :      -0.0500   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -7.3023      1.00000
      2      -5.9061      1.00000
      3      -4.0673      1.00000
      4      -2.8201      1.00000
      5      -1.7079      1.00000
      6      -0.8166      1.00000
      7       0.6335      1.00473
      8       2.0429     -0.00000
      9       3.1993     -0.00000
     10       5.3385     -0.00000
     11       6.0824     -0.00000
     12       7.0588      0.00000

 k-point    76 :      -0.4500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3023      1.00000
      2      -5.9061      1.00000
      3      -4.0673      1.00000
      4      -2.8201      1.00000
      5      -1.7079      1.00000
      6      -0.8166      1.00000
      7       0.6335      1.00473
      8       2.0429     -0.00000
      9       3.1993     -0.00000
     10       5.3385     -0.00000
     11       6.0824     -0.00000
     12       7.0588      0.00000

 k-point    77 :       0.5000    0.0500    0.0000
  band No.  band energies     occupation 
      1      -5.9399      1.00000
      2      -4.5545      1.00000
      3      -4.4300      1.00000
      4      -3.1858      1.00000
      5      -2.5996      1.00000
      6      -1.0439      1.00000
      7       0.2689      1.00000
      8       1.6781     -0.00006
      9       3.2649     -0.00000
     10       4.6643     -0.00000
     11       6.3604     -0.00000
     12       6.9437      0.00000

 k-point    78 :       0.4500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9399      1.00000
      2      -4.5545      1.00000
      3      -4.4300      1.00000
      4      -3.1858      1.00000
      5      -2.5996      1.00000
      6      -1.0439      1.00000
      7       0.2689      1.00000
      8       1.6781     -0.00006
      9       3.2649     -0.00000
     10       4.6643     -0.00000
     11       6.3604     -0.00000
     12       6.9437      0.00000

 k-point    79 :      -0.0500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.9399      1.00000
      2      -4.5545      1.00000
      3      -4.4300      1.00000
      4      -3.1858      1.00000
      5      -2.5996      1.00000
      6      -1.0439      1.00000
      7       0.2689      1.00000
      8       1.6781     -0.00006
      9       3.2649     -0.00000
     10       4.6643     -0.00000
     11       6.3604     -0.00000
     12       6.9437      0.00000

 k-point    80 :       0.4500   -0.0500    0.0000
  band No.  band energies     occupation 
      1      -5.9399      1.00000
      2      -4.5545      1.00000
      3      -4.4300      1.00000
      4      -3.1858      1.00000
      5      -2.5996      1.00000
      6      -1.0439      1.00000
      7       0.2689      1.00000
      8       1.6781     -0.00006
      9       3.2649     -0.00000
     10       4.6643     -0.00000
     11       6.3604     -0.00000
     12       6.9437      0.00000

 k-point    81 :      -0.0500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.9399      1.00000
      2      -4.5545      1.00000
      3      -4.4300      1.00000
      4      -3.1858      1.00000
      5      -2.5996      1.00000
      6      -1.0439      1.00000
      7       0.2689      1.00000
      8       1.6781     -0.00006
      9       3.2649     -0.00000
     10       4.6643     -0.00000
     11       6.3604     -0.00000
     12       6.9437      0.00000

 k-point    82 :       0.5000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.9399      1.00000
      2      -4.5545      1.00000
      3      -4.4300      1.00000
      4      -3.1858      1.00000
      5      -2.5996      1.00000
      6      -1.0439      1.00000
      7       0.2689      1.00000
      8       1.6781     -0.00006
      9       3.2649     -0.00000
     10       4.6643     -0.00000
     11       6.3604     -0.00000
     12       6.9437      0.00000

 k-point    83 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.9021      1.00000
      2     -10.5240      1.00000
      3      -8.6750      1.00000
      4      -5.9569      1.00000
      5      -2.5890      1.00000
      6       1.1715      0.11711
      7       3.8030     -0.00000
      8       4.9980     -0.00000
      9       5.6875     -0.00000
     10       7.3247      0.00000
     11       7.5684      0.00000
     12       8.5161      0.00000

 k-point    84 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.9021      1.00000
      2     -10.5240      1.00000
      3      -8.6750      1.00000
      4      -5.9569      1.00000
      5      -2.5890      1.00000
      6       1.1715      0.11711
      7       3.8030     -0.00000
      8       4.9980     -0.00000
      9       5.6875     -0.00000
     10       7.3243      0.00000
     11       7.5686      0.00000
     12       8.5161      0.00000

 k-point    85 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.9021      1.00000
      2     -10.5240      1.00000
      3      -8.6750      1.00000
      4      -5.9569      1.00000
      5      -2.5890      1.00000
      6       1.1715      0.11711
      7       3.8030     -0.00000
      8       4.9980     -0.00000
      9       5.6875     -0.00000
     10       7.3375      0.00000
     11       7.5732      0.00000
     12       8.5189      0.00000

 k-point    86 :       0.2500    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.3761      1.00000
      2      -9.9955      1.00000
      3      -8.1434      1.00000
      4      -5.4178      1.00000
      5      -2.0609      1.00000
      6       1.6576     -0.00012
      7       4.2145     -0.00000
      8       5.3941     -0.00000
      9       6.0027     -0.00000
     10       6.5221     -0.00000
     11       7.3953      0.00000
     12       7.5945      0.00000

 k-point    87 :       0.1500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.3761      1.00000
      2      -9.9955      1.00000
      3      -8.1434      1.00000
      4      -5.4178      1.00000
      5      -2.0609      1.00000
      6       1.6576     -0.00012
      7       4.2145     -0.00000
      8       5.3941     -0.00000
      9       6.0027     -0.00000
     10       6.5221     -0.00000
     11       7.3955      0.00000
     12       7.5974      0.00000

 k-point    88 :      -0.1000    0.1500    0.0000
  band No.  band energies     occupation 
      1     -11.3761      1.00000
      2      -9.9955      1.00000
      3      -8.1434      1.00000
      4      -5.4178      1.00000
      5      -2.0609      1.00000
      6       1.6576     -0.00012
      7       4.2145     -0.00000
      8       5.3941     -0.00000
      9       6.0027     -0.00000
     10       6.5221     -0.00000
     11       7.3955      0.00000
     12       7.5974      0.00000

 k-point    89 :       0.1500   -0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.3761      1.00000
      2      -9.9955      1.00000
      3      -8.1434      1.00000
      4      -5.4178      1.00000
      5      -2.0609      1.00000
      6       1.6576     -0.00012
      7       4.2145     -0.00000
      8       5.3941     -0.00000
      9       6.0027     -0.00000
     10       6.5221     -0.00000
     11       7.3955      0.00000
     12       7.5975      0.00000

 k-point    90 :      -0.1000   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.3761      1.00000
      2      -9.9955      1.00000
      3      -8.1434      1.00000
      4      -5.4178      1.00000
      5      -2.0609      1.00000
      6       1.6576     -0.00012
      7       4.2145     -0.00000
      8       5.3941     -0.00000
      9       6.0027     -0.00000
     10       6.5221     -0.00000
     11       7.3953      0.00000
     12       7.5945      0.00000

 k-point    91 :      -0.2500   -0.1500    0.0000
  band No.  band energies     occupation 
      1     -11.3761      1.00000
      2      -9.9955      1.00000
      3      -8.1434      1.00000
      4      -5.4178      1.00000
      5      -2.0609      1.00000
      6       1.6576     -0.00012
      7       4.2145     -0.00000
      8       5.3941     -0.00000
      9       6.0027     -0.00000
     10       6.5221     -0.00000
     11       7.3955      0.00000
     12       7.5974      0.00000

 k-point    92 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6992      1.00000
      2      -9.3154      1.00000
      3      -7.4598      1.00000
      4      -4.7277      1.00000
      5      -1.3910      1.00000
      6       2.2198     -0.00000
      7       4.1152     -0.00000
      8       4.9867     -0.00000
      9       5.4979     -0.00000
     10       6.0197     -0.00000
     11       6.9403      0.00000
     12       7.0657      0.00000

 k-point    93 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.6992      1.00000
      2      -9.3154      1.00000
      3      -7.4598      1.00000
      4      -4.7277      1.00000
      5      -1.3910      1.00000
      6       2.2198     -0.00000
      7       4.1152     -0.00000
      8       4.9867     -0.00000
      9       5.4979     -0.00000
     10       6.0197     -0.00000
     11       6.9407      0.00000
     12       7.0684      0.00000

 k-point    94 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.6992      1.00000
      2      -9.3154      1.00000
      3      -7.4598      1.00000
      4      -4.7277      1.00000
      5      -1.3910      1.00000
      6       2.2198     -0.00000
      7       4.1152     -0.00000
      8       4.9867     -0.00000
      9       5.4979     -0.00000
     10       6.0197     -0.00000
     11       6.9399      0.00000
     12       7.0639      0.00000

 k-point    95 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6992      1.00000
      2      -9.3154      1.00000
      3      -7.4598      1.00000
      4      -4.7277      1.00000
      5      -1.3910      1.00000
      6       2.2198     -0.00000
      7       4.1152     -0.00000
      8       4.9867     -0.00000
      9       5.4979     -0.00000
     10       6.0197     -0.00000
     11       6.9407      0.00000
     12       7.0686      0.00000

 k-point    96 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.6992      1.00000
      2      -9.3154      1.00000
      3      -7.4598      1.00000
      4      -4.7277      1.00000
      5      -1.3910      1.00000
      6       2.2198     -0.00000
      7       4.1152     -0.00000
      8       4.9867     -0.00000
      9       5.4979     -0.00000
     10       6.0197     -0.00000
     11       6.9409      0.00000
     12       7.0692      0.00000

 k-point    97 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.6992      1.00000
      2      -9.3154      1.00000
      3      -7.4598      1.00000
      4      -4.7277      1.00000
      5      -1.3910      1.00000
      6       2.2198     -0.00000
      7       4.1152     -0.00000
      8       4.9867     -0.00000
      9       5.4979     -0.00000
     10       6.0197     -0.00000
     11       6.9409      0.00000
     12       7.0693      0.00000

 k-point    98 :       0.3500    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.8709      1.00000
      2      -8.4830      1.00000
      3      -6.6242      1.00000
      4      -3.8913      1.00000
      5      -0.6035      1.00000
      6       2.0076     -0.00000
      7       3.1372     -0.00000
      8       3.6700     -0.00000
      9       5.1000     -0.00000
     10       5.5832     -0.00000
     11       6.2952     -0.00000
     12       7.1947      0.00000

 k-point    99 :       0.2500    0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.8709      1.00000
      2      -8.4830      1.00000
      3      -6.6242      1.00000
      4      -3.8913      1.00000
      5      -0.6035      1.00000
      6       2.0076     -0.00000
      7       3.1372     -0.00000
      8       3.6700     -0.00000
      9       5.1000     -0.00000
     10       5.5832     -0.00000
     11       6.2952     -0.00000
     12       7.1947      0.00000

 k-point   100 :      -0.1000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.8709      1.00000
      2      -8.4830      1.00000
      3      -6.6242      1.00000
      4      -3.8913      1.00000
      5      -0.6035      1.00000
      6       2.0076     -0.00000
      7       3.1372     -0.00000
      8       3.6700     -0.00000
      9       5.1000     -0.00000
     10       5.5832     -0.00000
     11       6.2952     -0.00000
     12       7.1947      0.00000

 k-point   101 :       0.2500   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.8709      1.00000
      2      -8.4830      1.00000
      3      -6.6242      1.00000
      4      -3.8913      1.00000
      5      -0.6035      1.00000
      6       2.0076     -0.00000
      7       3.1372     -0.00000
      8       3.6700     -0.00000
      9       5.1000     -0.00000
     10       5.5832     -0.00000
     11       6.2952     -0.00000
     12       7.1947      0.00000

 k-point   102 :      -0.1000   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.8709      1.00000
      2      -8.4830      1.00000
      3      -6.6242      1.00000
      4      -3.8913      1.00000
      5      -0.6035      1.00000
      6       2.0076     -0.00000
      7       3.1372     -0.00000
      8       3.6700     -0.00000
      9       5.1000     -0.00000
     10       5.5832     -0.00000
     11       6.2952     -0.00000
     12       7.1947      0.00000

 k-point   103 :      -0.3500   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.8709      1.00000
      2      -8.4830      1.00000
      3      -6.6242      1.00000
      4      -3.8913      1.00000
      5      -0.6035      1.00000
      6       2.0076     -0.00000
      7       3.1372     -0.00000
      8       3.6700     -0.00000
      9       5.1000     -0.00000
     10       5.5832     -0.00000
     11       6.2952     -0.00000
     12       7.1947      0.00000

 k-point   104 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8903      1.00000
      2      -7.4979      1.00000
      3      -5.6383      1.00000
      4      -2.9266      1.00000
      5      -0.1351      1.00000
      6       0.6640      1.00790
      7       1.6976     -0.00004
      8       3.3485     -0.00000
      9       3.9816     -0.00000
     10       5.5508     -0.00000
     11       5.9192     -0.00000
     12       6.9578      0.00000

 k-point   105 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.8903      1.00000
      2      -7.4979      1.00000
      3      -5.6383      1.00000
      4      -2.9266      1.00000
      5      -0.1351      1.00000
      6       0.6640      1.00790
      7       1.6976     -0.00004
      8       3.3485     -0.00000
      9       3.9816     -0.00000
     10       5.5508     -0.00000
     11       5.9192     -0.00000
     12       6.9578      0.00000

 k-point   106 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8903      1.00000
      2      -7.4979      1.00000
      3      -5.6383      1.00000
      4      -2.9266      1.00000
      5      -0.1351      1.00000
      6       0.6640      1.00790
      7       1.6976     -0.00004
      8       3.3485     -0.00000
      9       3.9816     -0.00000
     10       5.5508     -0.00000
     11       5.9192     -0.00000
     12       6.9579      0.00000

 k-point   107 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8903      1.00000
      2      -7.4979      1.00000
      3      -5.6383      1.00000
      4      -2.9266      1.00000
      5      -0.1351      1.00000
      6       0.6640      1.00790
      7       1.6976     -0.00004
      8       3.3485     -0.00000
      9       3.9816     -0.00000
     10       5.5508     -0.00000
     11       5.9192     -0.00000
     12       6.9578      0.00000

 k-point   108 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.8903      1.00000
      2      -7.4979      1.00000
      3      -5.6383      1.00000
      4      -2.9266      1.00000
      5      -0.1351      1.00000
      6       0.6640      1.00790
      7       1.6976     -0.00004
      8       3.3485     -0.00000
      9       3.9816     -0.00000
     10       5.5508     -0.00000
     11       5.9192     -0.00000
     12       6.9577      0.00000

 k-point   109 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8903      1.00000
      2      -7.4979      1.00000
      3      -5.6383      1.00000
      4      -2.9266      1.00000
      5      -0.1351      1.00000
      6       0.6640      1.00790
      7       1.6976     -0.00004
      8       3.3485     -0.00000
      9       3.9816     -0.00000
     10       5.5508     -0.00000
     11       5.9192     -0.00000
     12       6.9560      0.00000

 k-point   110 :       0.4500    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.7564      1.00000
      2      -6.3604      1.00000
      3      -4.5087      1.00000
      4      -2.0761      1.00000
      5      -1.5139      1.00000
      6      -0.1537      1.00000
      7       1.5163     -0.00316
      8       1.7321     -0.00001
      9       4.0428     -0.00000
     10       4.8745     -0.00000
     11       5.6306     -0.00000
     12       6.7994      0.00000

 k-point   111 :       0.3500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -7.7564      1.00000
      2      -6.3604      1.00000
      3      -4.5087      1.00000
      4      -2.0761      1.00000
      5      -1.5139      1.00000
      6      -0.1537      1.00000
      7       1.5163     -0.00316
      8       1.7321     -0.00001
      9       4.0428     -0.00000
     10       4.8745     -0.00000
     11       5.6306     -0.00000
     12       6.7994      0.00000

 k-point   112 :      -0.1000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -7.7564      1.00000
      2      -6.3604      1.00000
      3      -4.5087      1.00000
      4      -2.0761      1.00000
      5      -1.5139      1.00000
      6      -0.1537      1.00000
      7       1.5163     -0.00316
      8       1.7321     -0.00001
      9       4.0428     -0.00000
     10       4.8745     -0.00000
     11       5.6306     -0.00000
     12       6.7994      0.00000

 k-point   113 :       0.3500   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.7564      1.00000
      2      -6.3604      1.00000
      3      -4.5087      1.00000
      4      -2.0761      1.00000
      5      -1.5139      1.00000
      6      -0.1537      1.00000
      7       1.5163     -0.00316
      8       1.7321     -0.00001
      9       4.0428     -0.00000
     10       4.8745     -0.00000
     11       5.6306     -0.00000
     12       6.7994      0.00000

 k-point   114 :      -0.1000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -7.7564      1.00000
      2      -6.3604      1.00000
      3      -4.5087      1.00000
      4      -2.0761      1.00000
      5      -1.5139      1.00000
      6      -0.1537      1.00000
      7       1.5163     -0.00316
      8       1.7321     -0.00001
      9       4.0428     -0.00000
     10       4.8745     -0.00000
     11       5.6306     -0.00000
     12       6.7994      0.00000

 k-point   115 :      -0.4500   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -7.7564      1.00000
      2      -6.3604      1.00000
      3      -4.5087      1.00000
      4      -2.0761      1.00000
      5      -1.5139      1.00000
      6      -0.1537      1.00000
      7       1.5163     -0.00316
      8       1.7321     -0.00001
      9       4.0428     -0.00000
     10       4.8745     -0.00000
     11       5.6306     -0.00000
     12       6.7994      0.00000

 k-point   116 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.4693      1.00000
      2      -5.0754      1.00000
      3      -3.4665      1.00000
      4      -3.2785      1.00000
      5      -2.0649      1.00000
      6      -0.4731      1.00000
      7       0.1482      1.00000
      8       2.5205     -0.00000
      9       2.8063     -0.00000
     10       5.0932     -0.00000
     11       5.4935     -0.00000
     12       6.2308     -0.00000

 k-point   117 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.4693      1.00000
      2      -5.0754      1.00000
      3      -3.4665      1.00000
      4      -3.2785      1.00000
      5      -2.0649      1.00000
      6      -0.4731      1.00000
      7       0.1482      1.00000
      8       2.5205     -0.00000
      9       2.8063     -0.00000
     10       5.0932     -0.00000
     11       5.4935     -0.00000
     12       6.2308     -0.00000

 k-point   118 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.4693      1.00000
      2      -5.0754      1.00000
      3      -3.4665      1.00000
      4      -3.2785      1.00000
      5      -2.0649      1.00000
      6      -0.4731      1.00000
      7       0.1482      1.00000
      8       2.5205     -0.00000
      9       2.8063     -0.00000
     10       5.0932     -0.00000
     11       5.4935     -0.00000
     12       6.2308     -0.00000

 k-point   119 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.4693      1.00000
      2      -5.0754      1.00000
      3      -3.4665      1.00000
      4      -3.2785      1.00000
      5      -2.0649      1.00000
      6      -0.4731      1.00000
      7       0.1482      1.00000
      8       2.5205     -0.00000
      9       2.8063     -0.00000
     10       5.0932     -0.00000
     11       5.4935     -0.00000
     12       6.2308     -0.00000

 k-point   120 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.4693      1.00000
      2      -5.0754      1.00000
      3      -3.4665      1.00000
      4      -3.2785      1.00000
      5      -2.0649      1.00000
      6      -0.4731      1.00000
      7       0.1482      1.00000
      8       2.5205     -0.00000
      9       2.8063     -0.00000
     10       5.0932     -0.00000
     11       5.4935     -0.00000
     12       6.2308     -0.00000

 k-point   121 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.4693      1.00000
      2      -5.0754      1.00000
      3      -3.4665      1.00000
      4      -3.2785      1.00000
      5      -2.0649      1.00000
      6      -0.4731      1.00000
      7       0.1482      1.00000
      8       2.5205     -0.00000
      9       2.8063     -0.00000
     10       5.0932     -0.00000
     11       5.4935     -0.00000
     12       6.2308     -0.00000

 k-point   122 :      -0.4500    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.0538      1.00000
      2      -5.0116      1.00000
      3      -3.7115      1.00000
      4      -3.6220      1.00000
      5      -2.1172      1.00000
      6      -1.2939      1.00000
      7       0.9272      0.95136
      8       1.2487     -0.01446
      9       3.8346     -0.00000
     10       4.2917     -0.00000
     11       5.2267     -0.00000
     12       6.4442     -0.00000

 k-point   123 :       0.4500   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.0538      1.00000
      2      -5.0116      1.00000
      3      -3.7115      1.00000
      4      -3.6220      1.00000
      5      -2.1172      1.00000
      6      -1.2939      1.00000
      7       0.9272      0.95136
      8       1.2487     -0.01446
      9       3.8346     -0.00000
     10       4.2917     -0.00000
     11       5.2267     -0.00000
     12       6.4442     -0.00000

 k-point   124 :      -0.1000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.0538      1.00000
      2      -5.0116      1.00000
      3      -3.7115      1.00000
      4      -3.6220      1.00000
      5      -2.1172      1.00000
      6      -1.2939      1.00000
      7       0.9272      0.95136
      8       1.2487     -0.01446
      9       3.8346     -0.00000
     10       4.2917     -0.00000
     11       5.2267     -0.00000
     12       6.4442     -0.00000

 k-point   125 :       0.3000    0.1500    0.0000
  band No.  band energies     occupation 
      1     -10.7745      1.00000
      2      -9.3910      1.00000
      3      -7.5358      1.00000
      4      -4.8041      1.00000
      5      -1.4639      1.00000
      6       2.1775     -0.00000
      7       4.5548     -0.00000
      8       5.4288     -0.00000
      9       5.6490     -0.00000
     10       6.1283     -0.00000
     11       6.6217      0.00000
     12       6.7730      0.00000

 k-point   126 :       0.1500    0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.7745      1.00000
      2      -9.3910      1.00000
      3      -7.5358      1.00000
      4      -4.8041      1.00000
      5      -1.4639      1.00000
      6       2.1775     -0.00000
      7       4.5548     -0.00000
      8       5.4288     -0.00000
      9       5.6490     -0.00000
     10       6.1283     -0.00000
     11       6.6217      0.00000
     12       6.7730      0.00000

 k-point   127 :      -0.1500    0.1500    0.0000
  band No.  band energies     occupation 
      1     -10.7745      1.00000
      2      -9.3910      1.00000
      3      -7.5358      1.00000
      4      -4.8041      1.00000
      5      -1.4639      1.00000
      6       2.1775     -0.00000
      7       4.5548     -0.00000
      8       5.4288     -0.00000
      9       5.6490     -0.00000
     10       6.1283     -0.00000
     11       6.6217      0.00000
     12       6.7730      0.00000

 k-point   128 :       0.3500    0.1500    0.0000
  band No.  band energies     occupation 
      1     -10.0216      1.00000
      2      -8.6345      1.00000
      3      -6.7762      1.00000
      4      -4.0420      1.00000
      5      -0.7349      1.00000
      6       2.6387     -0.00000
      7       3.5986     -0.00000
      8       4.6454     -0.00000
      9       4.9028     -0.00000
     10       5.5846     -0.00000
     11       5.9449     -0.00000
     12       6.5381      0.00000

 k-point   129 :       0.2000    0.3500    0.0000
  band No.  band energies     occupation 
      1     -10.0216      1.00000
      2      -8.6345      1.00000
      3      -6.7762      1.00000
      4      -4.0420      1.00000
      5      -0.7349      1.00000
      6       2.6387     -0.00000
      7       3.5986     -0.00000
      8       4.6454     -0.00000
      9       4.9028     -0.00000
     10       5.5846     -0.00000
     11       5.9449     -0.00000
     12       6.5381      0.00000

 k-point   130 :      -0.1500    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0216      1.00000
      2      -8.6345      1.00000
      3      -6.7762      1.00000
      4      -4.0420      1.00000
      5      -0.7349      1.00000
      6       2.6387     -0.00000
      7       3.5986     -0.00000
      8       4.6454     -0.00000
      9       4.9028     -0.00000
     10       5.5846     -0.00000
     11       5.9449     -0.00000
     12       6.5381      0.00000

 k-point   131 :       0.2000   -0.1500    0.0000
  band No.  band energies     occupation 
      1     -10.0216      1.00000
      2      -8.6345      1.00000
      3      -6.7762      1.00000
      4      -4.0420      1.00000
      5      -0.7349      1.00000
      6       2.6387     -0.00000
      7       3.5986     -0.00000
      8       4.6454     -0.00000
      9       4.9028     -0.00000
     10       5.5846     -0.00000
     11       5.9449     -0.00000
     12       6.5381      0.00000

 k-point   132 :      -0.1500   -0.3500    0.0000
  band No.  band energies     occupation 
      1     -10.0216      1.00000
      2      -8.6345      1.00000
      3      -6.7762      1.00000
      4      -4.0420      1.00000
      5      -0.7349      1.00000
      6       2.6387     -0.00000
      7       3.5986     -0.00000
      8       4.6454     -0.00000
      9       4.9028     -0.00000
     10       5.5846     -0.00000
     11       5.9449     -0.00000
     12       6.5381      0.00000

 k-point   133 :      -0.3500   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0216      1.00000
      2      -8.6345      1.00000
      3      -6.7762      1.00000
      4      -4.0420      1.00000
      5      -0.7349      1.00000
      6       2.6387     -0.00000
      7       3.5986     -0.00000
      8       4.6454     -0.00000
      9       4.9028     -0.00000
     10       5.5846     -0.00000
     11       5.9449     -0.00000
     12       6.5381      0.00000

 k-point   134 :       0.4000    0.1500    0.0000
  band No.  band energies     occupation 
      1      -9.1168      1.00000
      2      -7.7254      1.00000
      3      -5.8655      1.00000
      4      -3.1412      1.00000
      5       0.0536      1.00000
      6       1.4691     -0.00745
      7       2.8066     -0.00000
      8       3.6142     -0.00000
      9       4.4119     -0.00000
     10       4.5267     -0.00000
     11       5.6127     -0.00000
     12       6.2498     -0.00000

 k-point   135 :       0.2500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.1168      1.00000
      2      -7.7254      1.00000
      3      -5.8655      1.00000
      4      -3.1412      1.00000
      5       0.0536      1.00000
      6       1.4691     -0.00745
      7       2.8066     -0.00000
      8       3.6142     -0.00000
      9       4.4119     -0.00000
     10       4.5267     -0.00000
     11       5.6127     -0.00000
     12       6.2498     -0.00000

 k-point   136 :      -0.1500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1168      1.00000
      2      -7.7254      1.00000
      3      -5.8655      1.00000
      4      -3.1412      1.00000
      5       0.0536      1.00000
      6       1.4691     -0.00745
      7       2.8066     -0.00000
      8       3.6142     -0.00000
      9       4.4119     -0.00000
     10       4.5267     -0.00000
     11       5.6127     -0.00000
     12       6.2498     -0.00000

 k-point   137 :       0.2500   -0.1500    0.0000
  band No.  band energies     occupation 
      1      -9.1168      1.00000
      2      -7.7254      1.00000
      3      -5.8655      1.00000
      4      -3.1412      1.00000
      5       0.0536      1.00000
      6       1.4691     -0.00745
      7       2.8066     -0.00000
      8       3.6142     -0.00000
      9       4.4119     -0.00000
     10       4.5267     -0.00000
     11       5.6127     -0.00000
     12       6.2498     -0.00000

 k-point   138 :      -0.1500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.1168      1.00000
      2      -7.7254      1.00000
      3      -5.8655      1.00000
      4      -3.1412      1.00000
      5       0.0536      1.00000
      6       1.4691     -0.00745
      7       2.8066     -0.00000
      8       3.6142     -0.00000
      9       4.4119     -0.00000
     10       4.5267     -0.00000
     11       5.6127     -0.00000
     12       6.2498     -0.00000

 k-point   139 :      -0.4000   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.1168      1.00000
      2      -7.7254      1.00000
      3      -5.8655      1.00000
      4      -3.1412      1.00000
      5       0.0536      1.00000
      6       1.4691     -0.00745
      7       2.8066     -0.00000
      8       3.6142     -0.00000
      9       4.4119     -0.00000
     10       4.5267     -0.00000
     11       5.6127     -0.00000
     12       6.2498     -0.00000

 k-point   140 :       0.4500    0.1500    0.0000
  band No.  band energies     occupation 
      1      -8.0590      1.00000
      2      -6.6638      1.00000
      3      -4.8073      1.00000
      4      -2.1486      1.00000
      5      -0.5460      1.00000
      6       0.8124      1.03532
      7       1.4802     -0.00631
      8       2.7124     -0.00000
      9       3.6340     -0.00000
     10       4.7231     -0.00000
     11       5.0622     -0.00000
     12       5.7741     -0.00000

 k-point   141 :       0.3000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.0590      1.00000
      2      -6.6638      1.00000
      3      -4.8073      1.00000
      4      -2.1486      1.00000
      5      -0.5460      1.00000
      6       0.8124      1.03532
      7       1.4802     -0.00631
      8       2.7124     -0.00000
      9       3.6340     -0.00000
     10       4.7231     -0.00000
     11       5.0622     -0.00000
     12       5.7741     -0.00000

 k-point   142 :      -0.1500    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.0590      1.00000
      2      -6.6638      1.00000
      3      -4.8073      1.00000
      4      -2.1486      1.00000
      5      -0.5460      1.00000
      6       0.8124      1.03532
      7       1.4802     -0.00631
      8       2.7124     -0.00000
      9       3.6340     -0.00000
     10       4.7231     -0.00000
     11       5.0622     -0.00000
     12       5.7741     -0.00000

 k-point   143 :       0.3000   -0.1500    0.0000
  band No.  band energies     occupation 
      1      -8.0590      1.00000
      2      -6.6638      1.00000
      3      -4.8073      1.00000
      4      -2.1486      1.00000
      5      -0.5460      1.00000
      6       0.8124      1.03532
      7       1.4802     -0.00631
      8       2.7124     -0.00000
      9       3.6340     -0.00000
     10       4.7231     -0.00000
     11       5.0622     -0.00000
     12       5.7741     -0.00000

 k-point   144 :      -0.1500   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.0590      1.00000
      2      -6.6638      1.00000
      3      -4.8073      1.00000
      4      -2.1486      1.00000
      5      -0.5460      1.00000
      6       0.8124      1.03532
      7       1.4802     -0.00631
      8       2.7124     -0.00000
      9       3.6340     -0.00000
     10       4.7231     -0.00000
     11       5.0622     -0.00000
     12       5.7741     -0.00000

 k-point   145 :      -0.4500   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.0590      1.00000
      2      -6.6638      1.00000
      3      -4.8073      1.00000
      4      -2.1486      1.00000
      5      -0.5460      1.00000
      6       0.8124      1.03532
      7       1.4802     -0.00631
      8       2.7124     -0.00000
      9       3.6340     -0.00000
     10       4.7231     -0.00000
     11       5.0622     -0.00000
     12       5.7741     -0.00000

 k-point   146 :       0.5000    0.1500    0.0000
  band No.  band energies     occupation 
      1      -6.8478      1.00000
      2      -5.4518      1.00000
      3      -3.6186      1.00000
      4      -2.3736      1.00000
      5      -1.2730      1.00000
      6      -0.3841      1.00000
      7       1.0417      0.59515
      8       2.3721     -0.00000
      9       3.2345     -0.00000
     10       3.8976     -0.00000
     11       4.9915     -0.00000
     12       5.9717     -0.00000

 k-point   147 :       0.3500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.8478      1.00000
      2      -5.4518      1.00000
      3      -3.6186      1.00000
      4      -2.3736      1.00000
      5      -1.2730      1.00000
      6      -0.3841      1.00000
      7       1.0417      0.59515
      8       2.3721     -0.00000
      9       3.2345     -0.00000
     10       3.8976     -0.00000
     11       4.9915     -0.00000
     12       5.9717     -0.00000

 k-point   148 :      -0.1500    0.3500    0.0000
  band No.  band energies     occupation 
      1      -6.8478      1.00000
      2      -5.4518      1.00000
      3      -3.6186      1.00000
      4      -2.3736      1.00000
      5      -1.2730      1.00000
      6      -0.3841      1.00000
      7       1.0417      0.59515
      8       2.3721     -0.00000
      9       3.2345     -0.00000
     10       3.8976     -0.00000
     11       4.9915     -0.00000
     12       5.9717     -0.00000

 k-point   149 :       0.3500   -0.1500    0.0000
  band No.  band energies     occupation 
      1      -6.8478      1.00000
      2      -5.4518      1.00000
      3      -3.6186      1.00000
      4      -2.3736      1.00000
      5      -1.2730      1.00000
      6      -0.3841      1.00000
      7       1.0417      0.59515
      8       2.3721     -0.00000
      9       3.2345     -0.00000
     10       3.8976     -0.00000
     11       4.9915     -0.00000
     12       5.9717     -0.00000

 k-point   150 :      -0.1500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.8478      1.00000
      2      -5.4518      1.00000
      3      -3.6186      1.00000
      4      -2.3736      1.00000
      5      -1.2730      1.00000
      6      -0.3841      1.00000
      7       1.0417      0.59515
      8       2.3721     -0.00000
      9       3.2345     -0.00000
     10       3.8976     -0.00000
     11       4.9915     -0.00000
     12       5.9717     -0.00000

 k-point   151 :       0.5000   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -6.8478      1.00000
      2      -5.4518      1.00000
      3      -3.6186      1.00000
      4      -2.3736      1.00000
      5      -1.2730      1.00000
      6      -0.3841      1.00000
      7       1.0417      0.59516
      8       2.3721     -0.00000
      9       3.2345     -0.00000
     10       3.8976     -0.00000
     11       4.9915     -0.00000
     12       5.9717     -0.00000

 k-point   152 :      -0.4500    0.1500    0.0000
  band No.  band energies     occupation 
      1      -5.4852      1.00000
      2      -4.1036      1.00000
      3      -3.9761      1.00000
      4      -2.7432      1.00000
      5      -2.1557      1.00000
      6      -0.6053      1.00000
      7       0.6587      1.00738
      8       1.9819     -0.00000
      9       3.2387     -0.00000
     10       3.9101     -0.00000
     11       4.7628     -0.00000
     12       5.2878     -0.00000

 k-point   153 :       0.4000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.4852      1.00000
      2      -4.1036      1.00000
      3      -3.9761      1.00000
      4      -2.7432      1.00000
      5      -2.1557      1.00000
      6      -0.6053      1.00000
      7       0.6587      1.00738
      8       1.9819     -0.00000
      9       3.2387     -0.00000
     10       3.9101     -0.00000
     11       4.7628     -0.00000
     12       5.2878     -0.00000

 k-point   154 :      -0.1500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.4852      1.00000
      2      -4.1036      1.00000
      3      -3.9761      1.00000
      4      -2.7432      1.00000
      5      -2.1557      1.00000
      6      -0.6053      1.00000
      7       0.6587      1.00738
      8       1.9819     -0.00000
      9       3.2387     -0.00000
     10       3.9101     -0.00000
     11       4.7628     -0.00000
     12       5.2878     -0.00000

 k-point   155 :       0.4000   -0.1500    0.0000
  band No.  band energies     occupation 
      1      -5.4852      1.00000
      2      -4.1036      1.00000
      3      -3.9761      1.00000
      4      -2.7432      1.00000
      5      -2.1557      1.00000
      6      -0.6053      1.00000
      7       0.6587      1.00738
      8       1.9819     -0.00000
      9       3.2387     -0.00000
     10       3.9101     -0.00000
     11       4.7628     -0.00000
     12       5.2878     -0.00000

 k-point   156 :      -0.1500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.4852      1.00000
      2      -4.1036      1.00000
      3      -3.9761      1.00000
      4      -2.7432      1.00000
      5      -2.1557      1.00000
      6      -0.6053      1.00000
      7       0.6587      1.00738
      8       1.9819     -0.00000
      9       3.2387     -0.00000
     10       3.9101     -0.00000
     11       4.7628     -0.00000
     12       5.2878     -0.00000

 k-point   157 :       0.4500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.4852      1.00000
      2      -4.1036      1.00000
      3      -3.9761      1.00000
      4      -2.7432      1.00000
      5      -2.1557      1.00000
      6      -0.6053      1.00000
      7       0.6587      1.00738
      8       1.9819     -0.00000
      9       3.2387     -0.00000
     10       3.9101     -0.00000
     11       4.7628     -0.00000
     12       5.2878     -0.00000

 k-point   158 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.1923      1.00000
      2      -7.8013      1.00000
      3      -5.9413      1.00000
      4      -3.2139      1.00000
      5       0.0264      1.00000
      6       2.5205     -0.00000
      7       2.7894     -0.00000
      8       3.7844     -0.00000
      9       4.0639     -0.00000
     10       4.4524     -0.00000
     11       5.5519     -0.00000
     12       5.8919     -0.00000

 k-point   159 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.1923      1.00000
      2      -7.8013      1.00000
      3      -5.9413      1.00000
      4      -3.2139      1.00000
      5       0.0264      1.00000
      6       2.5205     -0.00000
      7       2.7894     -0.00000
      8       3.7844     -0.00000
      9       4.0639     -0.00000
     10       4.4524     -0.00000
     11       5.5519     -0.00000
     12       5.8919     -0.00000

 k-point   160 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.1923      1.00000
      2      -7.8013      1.00000
      3      -5.9413      1.00000
      4      -3.2139      1.00000
      5       0.0264      1.00000
      6       2.5205     -0.00000
      7       2.7894     -0.00000
      8       3.7844     -0.00000
      9       4.0639     -0.00000
     10       4.4524     -0.00000
     11       5.5519     -0.00000
     12       5.8919     -0.00000

 k-point   161 :       0.4500    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.2102      1.00000
      2      -6.8155      1.00000
      3      -4.9575      1.00000
      4      -2.2643      1.00000
      5       0.4857      1.00017
      6       1.2416     -0.00871
      7       2.2778     -0.00000
      8       2.3471     -0.00000
      9       3.4685     -0.00000
     10       4.0353     -0.00000
     11       4.8641     -0.00000
     12       5.4506     -0.00000

 k-point   162 :       0.2500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.2102      1.00000
      2      -6.8155      1.00000
      3      -4.9575      1.00000
      4      -2.2643      1.00000
      5       0.4857      1.00017
      6       1.2416     -0.00871
      7       2.2778     -0.00000
      8       2.3471     -0.00000
      9       3.4685     -0.00000
     10       4.0353     -0.00000
     11       4.8641     -0.00000
     12       5.4506     -0.00000

 k-point   163 :      -0.2000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.2102      1.00000
      2      -6.8155      1.00000
      3      -4.9575      1.00000
      4      -2.2643      1.00000
      5       0.4857      1.00017
      6       1.2416     -0.00871
      7       2.2778     -0.00000
      8       2.3471     -0.00000
      9       3.4685     -0.00000
     10       4.0353     -0.00000
     11       4.8641     -0.00000
     12       5.4506     -0.00000

 k-point   164 :       0.2500   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.2102      1.00000
      2      -6.8155      1.00000
      3      -4.9575      1.00000
      4      -2.2643      1.00000
      5       0.4857      1.00017
      6       1.2416     -0.00871
      7       2.2778     -0.00000
      8       2.3471     -0.00000
      9       3.4685     -0.00000
     10       4.0353     -0.00000
     11       4.8641     -0.00000
     12       5.4506     -0.00000

 k-point   165 :      -0.2000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.2102      1.00000
      2      -6.8155      1.00000
      3      -4.9575      1.00000
      4      -2.2643      1.00000
      5       0.4857      1.00017
      6       1.2416     -0.00871
      7       2.2778     -0.00000
      8       2.3471     -0.00000
      9       3.4685     -0.00000
     10       4.0353     -0.00000
     11       4.8641     -0.00000
     12       5.4506     -0.00000

 k-point   166 :      -0.4500   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.2102      1.00000
      2      -6.8155      1.00000
      3      -4.9575      1.00000
      4      -2.2643      1.00000
      5       0.4857      1.00017
      6       1.2416     -0.00871
      7       2.2778     -0.00000
      8       2.3471     -0.00000
      9       3.4685     -0.00000
     10       4.0353     -0.00000
     11       4.8641     -0.00000
     12       5.4506     -0.00000

 k-point   167 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.0749      1.00000
      2      -5.6785      1.00000
      3      -3.8334      1.00000
      4      -1.4283      1.00000
      5      -0.8604      1.00000
      6       0.4682      1.00011
      7       1.6692     -0.00008
      8       2.1538     -0.00000
      9       2.4880     -0.00000
     10       3.3714     -0.00000
     11       4.7886     -0.00000
     12       5.3184     -0.00000

 k-point   168 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.0749      1.00000
      2      -5.6785      1.00000
      3      -3.8334      1.00000
      4      -1.4283      1.00000
      5      -0.8604      1.00000
      6       0.4682      1.00011
      7       1.6692     -0.00008
      8       2.1538     -0.00000
      9       2.4880     -0.00000
     10       3.3714     -0.00000
     11       4.7886     -0.00000
     12       5.3184     -0.00000

 k-point   169 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0749      1.00000
      2      -5.6785      1.00000
      3      -3.8334      1.00000
      4      -1.4283      1.00000
      5      -0.8604      1.00000
      6       0.4682      1.00011
      7       1.6692     -0.00008
      8       2.1538     -0.00000
      9       2.4880     -0.00000
     10       3.3714     -0.00000
     11       4.7886     -0.00000
     12       5.3184     -0.00000

 k-point   170 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.0749      1.00000
      2      -5.6785      1.00000
      3      -3.8334      1.00000
      4      -1.4283      1.00000
      5      -0.8604      1.00000
      6       0.4682      1.00011
      7       1.6692     -0.00008
      8       2.1538     -0.00000
      9       2.4880     -0.00000
     10       3.3714     -0.00000
     11       4.7886     -0.00000
     12       5.3184     -0.00000

 k-point   171 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.0749      1.00000
      2      -5.6785      1.00000
      3      -3.8334      1.00000
      4      -1.4283      1.00000
      5      -0.8604      1.00000
      6       0.4682      1.00011
      7       1.6692     -0.00008
      8       2.1538     -0.00000
      9       2.4880     -0.00000
     10       3.3714     -0.00000
     11       4.7886     -0.00000
     12       5.3184     -0.00000

 k-point   172 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0749      1.00000
      2      -5.6785      1.00000
      3      -3.8334      1.00000
      4      -1.4283      1.00000
      5      -0.8604      1.00000
      6       0.4682      1.00011
      7       1.6692     -0.00008
      8       2.1538     -0.00000
      9       2.4880     -0.00000
     10       3.3714     -0.00000
     11       4.7886     -0.00000
     12       5.3184     -0.00000

 k-point   173 :      -0.4500    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.7871      1.00000
      2      -4.3962      1.00000
      3      -2.7921      1.00000
      4      -2.6146      1.00000
      5      -1.4036      1.00000
      6       0.1317      1.00000
      7       0.6942      1.01248
      8       1.6049     -0.00045
      9       2.8258     -0.00000
     10       3.4908     -0.00000
     11       3.7833     -0.00000
     12       4.9715     -0.00000

 k-point   174 :       0.3500   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.7871      1.00000
      2      -4.3962      1.00000
      3      -2.7921      1.00000
      4      -2.6146      1.00000
      5      -1.4036      1.00000
      6       0.1317      1.00000
      7       0.6942      1.01248
      8       1.6049     -0.00045
      9       2.8258     -0.00000
     10       3.4908     -0.00000
     11       3.7833     -0.00000
     12       4.9715     -0.00000

 k-point   175 :      -0.2000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -5.7871      1.00000
      2      -4.3962      1.00000
      3      -2.7921      1.00000
      4      -2.6146      1.00000
      5      -1.4036      1.00000
      6       0.1317      1.00000
      7       0.6942      1.01248
      8       1.6049     -0.00045
      9       2.8258     -0.00000
     10       3.4908     -0.00000
     11       3.7833     -0.00000
     12       4.9715     -0.00000

 k-point   176 :       0.3500   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.7871      1.00000
      2      -4.3962      1.00000
      3      -2.7921      1.00000
      4      -2.6146      1.00000
      5      -1.4036      1.00000
      6       0.1317      1.00000
      7       0.6942      1.01248
      8       1.6049     -0.00045
      9       2.8258     -0.00000
     10       3.4908     -0.00000
     11       3.7833     -0.00000
     12       4.9715     -0.00000

 k-point   177 :      -0.2000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.7871      1.00000
      2      -4.3962      1.00000
      3      -2.7921      1.00000
      4      -2.6146      1.00000
      5      -1.4036      1.00000
      6       0.1317      1.00000
      7       0.6942      1.01248
      8       1.6049     -0.00045
      9       2.8258     -0.00000
     10       3.4908     -0.00000
     11       3.7833     -0.00000
     12       4.9715     -0.00000

 k-point   178 :       0.4500   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -5.7871      1.00000
      2      -4.3962      1.00000
      3      -2.7921      1.00000
      4      -2.6146      1.00000
      5      -1.4036      1.00000
      6       0.1317      1.00000
      7       0.6942      1.01248
      8       1.6049     -0.00045
      9       2.8258     -0.00000
     10       3.4908     -0.00000
     11       3.7833     -0.00000
     12       4.9715     -0.00000

 k-point   179 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -4.3765      1.00000
      2      -4.3277      1.00000
      3      -3.0398      1.00000
      4      -2.9498      1.00000
      5      -1.4717      1.00000
      6      -0.6347      1.00000
      7       1.2086      0.03523
      8       1.3788     -0.02413
      9       2.2842     -0.00000
     10       3.3054     -0.00000
     11       4.6100     -0.00000
     12       4.9097     -0.00000

 k-point   180 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.3765      1.00000
      2      -4.3277      1.00000
      3      -3.0398      1.00000
      4      -2.9498      1.00000
      5      -1.4717      1.00000
      6      -0.6347      1.00000
      7       1.2086      0.03523
      8       1.3788     -0.02413
      9       2.2842     -0.00000
     10       3.3054     -0.00000
     11       4.6100     -0.00000
     12       4.9097     -0.00000

 k-point   181 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.3765      1.00000
      2      -4.3277      1.00000
      3      -3.0398      1.00000
      4      -2.9498      1.00000
      5      -1.4717      1.00000
      6      -0.6347      1.00000
      7       1.2086      0.03523
      8       1.3788     -0.02413
      9       2.2842     -0.00000
     10       3.3054     -0.00000
     11       4.6100     -0.00000
     12       4.9097     -0.00000

 k-point   182 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.1506      1.00000
      2      -5.7541      1.00000
      3      -3.9061      1.00000
      4      -1.3193      1.00000
      5       0.1725      1.00000
      6       0.4652      1.00010
      7       1.5622     -0.00120
      8       1.8934     -0.00000
      9       2.4736     -0.00000
     10       3.2700     -0.00000
     11       4.0607     -0.00000
     12       5.5773     -0.00000

 k-point   183 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.1506      1.00000
      2      -5.7541      1.00000
      3      -3.9061      1.00000
      4      -1.3193      1.00000
      5       0.1725      1.00000
      6       0.4652      1.00010
      7       1.5622     -0.00120
      8       1.8934     -0.00000
      9       2.4736     -0.00000
     10       3.2700     -0.00000
     11       4.0607     -0.00000
     12       5.5773     -0.00000

 k-point   184 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.1506      1.00000
      2      -5.7541      1.00000
      3      -3.9061      1.00000
      4      -1.3193      1.00000
      5       0.1725      1.00000
      6       0.4652      1.00010
      7       1.5622     -0.00120
      8       1.8934     -0.00000
      9       2.4736     -0.00000
     10       3.2700     -0.00000
     11       4.0607     -0.00000
     12       5.5773     -0.00000

 k-point   185 :      -0.4500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.9383      1.00000
      2      -4.5451      1.00000
      3      -2.7321      1.00000
      4      -1.4856      1.00000
      5      -0.4856      1.00000
      6      -0.0571      1.00000
      7       0.5383      1.00066
      8       1.3471     -0.03121
      9       2.1455     -0.00000
     10       3.3672     -0.00000
     11       3.5121     -0.00000
     12       4.6728     -0.00000

 k-point   186 :       0.3000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.9383      1.00000
      2      -4.5451      1.00000
      3      -2.7321      1.00000
      4      -1.4856      1.00000
      5      -0.4856      1.00000
      6      -0.0571      1.00000
      7       0.5383      1.00066
      8       1.3471     -0.03121
      9       2.1455     -0.00000
     10       3.3672     -0.00000
     11       3.5121     -0.00000
     12       4.6728     -0.00000

 k-point   187 :      -0.2500    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.9383      1.00000
      2      -4.5451      1.00000
      3      -2.7321      1.00000
      4      -1.4856      1.00000
      5      -0.4856      1.00000
      6      -0.0571      1.00000
      7       0.5383      1.00066
      8       1.3471     -0.03121
      9       2.1455     -0.00000
     10       3.3672     -0.00000
     11       3.5121     -0.00000
     12       4.6728     -0.00000

 k-point   188 :       0.3000   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.9383      1.00000
      2      -4.5451      1.00000
      3      -2.7321      1.00000
      4      -1.4856      1.00000
      5      -0.4856      1.00000
      6      -0.0571      1.00000
      7       0.5383      1.00066
      8       1.3471     -0.03121
      9       2.1455     -0.00000
     10       3.3672     -0.00000
     11       3.5121     -0.00000
     12       4.6728     -0.00000

 k-point   189 :      -0.2500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.9383      1.00000
      2      -4.5451      1.00000
      3      -2.7321      1.00000
      4      -1.4856      1.00000
      5      -0.4856      1.00000
      6      -0.0571      1.00000
      7       0.5383      1.00066
      8       1.3471     -0.03121
      9       2.1455     -0.00000
     10       3.3672     -0.00000
     11       3.5121     -0.00000
     12       4.6728     -0.00000

 k-point   190 :       0.4500   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.9383      1.00000
      2      -4.5451      1.00000
      3      -2.7321      1.00000
      4      -1.4856      1.00000
      5      -0.4855      1.00000
      6      -0.0571      1.00000
      7       0.5383      1.00066
      8       1.3471     -0.03121
      9       2.1455     -0.00000
     10       3.3672     -0.00000
     11       3.5121     -0.00000
     12       4.6728     -0.00000

 k-point   191 :      -0.4000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.5771      1.00000
      2      -3.2074      1.00000
      3      -3.0715      1.00000
      4      -1.8669      1.00000
      5      -1.2911      1.00000
      6      -0.1792      1.00000
      7       0.2124      1.00000
      8       0.8944      1.00120
      9       2.0907     -0.00000
     10       3.0247     -0.00000
     11       3.5517     -0.00000
     12       4.5778     -0.00000

 k-point   192 :       0.3500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5771      1.00000
      2      -3.2074      1.00000
      3      -3.0715      1.00000
      4      -1.8669      1.00000
      5      -1.2911      1.00000
      6      -0.1792      1.00000
      7       0.2124      1.00000
      8       0.8944      1.00120
      9       2.0907     -0.00000
     10       3.0247     -0.00000
     11       3.5517     -0.00000
     12       4.5778     -0.00000

 k-point   193 :      -0.2500    0.3500    0.0000
  band No.  band energies     occupation 
      1      -4.5771      1.00000
      2      -3.2074      1.00000
      3      -3.0715      1.00000
      4      -1.8669      1.00000
      5      -1.2911      1.00000
      6      -0.1792      1.00000
      7       0.2124      1.00000
      8       0.8944      1.00120
      9       2.0907     -0.00000
     10       3.0247     -0.00000
     11       3.5517     -0.00000
     12       4.5778     -0.00000

 k-point   194 :       0.3500   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.5771      1.00000
      2      -3.2074      1.00000
      3      -3.0715      1.00000
      4      -1.8669      1.00000
      5      -1.2911      1.00000
      6      -0.1792      1.00000
      7       0.2124      1.00000
      8       0.8944      1.00120
      9       2.0907     -0.00000
     10       3.0247     -0.00000
     11       3.5517     -0.00000
     12       4.5778     -0.00000

 k-point   195 :      -0.2500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5771      1.00000
      2      -3.2074      1.00000
      3      -3.0715      1.00000
      4      -1.8669      1.00000
      5      -1.2911      1.00000
      6      -0.1792      1.00000
      7       0.2124      1.00000
      8       0.8944      1.00120
      9       2.0907     -0.00000
     10       3.0247     -0.00000
     11       3.5517     -0.00000
     12       4.5778     -0.00000

 k-point   196 :       0.4000   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -4.5771      1.00000
      2      -3.2074      1.00000
      3      -3.0715      1.00000
      4      -1.8669      1.00000
      5      -1.2911      1.00000
      6      -0.1792      1.00000
      7       0.2124      1.00000
      8       0.8944      1.00120
      9       2.0907     -0.00000
     10       3.0247     -0.00000
     11       3.5517     -0.00000
     12       4.5778     -0.00000

 k-point   197 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -4.6519      1.00000
      2      -3.2734      1.00000
      3      -1.7012      1.00000
      4      -1.6635      1.00000
      5      -1.5544      1.00000
      6      -0.4648      1.00000
      7      -0.1673      1.00000
      8       0.9289      0.94997
      9       2.0651     -0.00000
     10       2.2569     -0.00000
     11       4.3203     -0.00000
     12       4.5336     -0.00000

 k-point   198 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.6519      1.00000
      2      -3.2734      1.00000
      3      -1.7012      1.00000
      4      -1.6635      1.00000
      5      -1.5544      1.00000
      6      -0.4648      1.00000
      7      -0.1673      1.00000
      8       0.9289      0.94997
      9       2.0651     -0.00000
     10       2.2569     -0.00000
     11       4.3203     -0.00000
     12       4.5325     -0.00000

 k-point   199 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -4.6519      1.00000
      2      -3.2734      1.00000
      3      -1.7012      1.00000
      4      -1.6635      1.00000
      5      -1.5544      1.00000
      6      -0.4648      1.00000
      7      -0.1673      1.00000
      8       0.9289      0.94997
      9       2.0651     -0.00000
     10       2.2569     -0.00000
     11       4.3204     -0.00000
     12       4.5360     -0.00000

 k-point   200 :      -0.3500    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.2528      1.00000
      2      -3.1950      1.00000
      3      -1.9486      1.00000
      4      -1.8464      1.00000
      5      -1.7330      1.00000
      6      -0.7056      1.00000
      7      -0.0685      1.00000
      8       0.2434      1.00000
      9       1.8935     -0.00000
     10       2.9483     -0.00000
     11       3.1947     -0.00000
     12       4.3768     -0.00000

 k-point   201 :       0.3500   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -3.2528      1.00000
      2      -3.1950      1.00000
      3      -1.9486      1.00000
      4      -1.8464      1.00000
      5      -1.7330      1.00000
      6      -0.7056      1.00000
      7      -0.0685      1.00000
      8       0.2434      1.00000
      9       1.8935     -0.00000
     10       2.9483     -0.00000
     11       3.1947     -0.00000
     12       4.3768     -0.00000

 k-point   202 :      -0.3000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -3.2528      1.00000
      2      -3.1950      1.00000
      3      -1.9486      1.00000
      4      -1.8464      1.00000
      5      -1.7330      1.00000
      6      -0.7056      1.00000
      7      -0.0685      1.00000
      8       0.2434      1.00000
      9       1.8935     -0.00000
     10       2.9483     -0.00000
     11       3.1947     -0.00000
     12       4.3768     -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
  8.138  13.895   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.895  23.718   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.877   0.000   0.000   5.473   0.000   0.000
 -0.002  -0.003   0.000   1.878   0.000   0.000   5.476   0.000
  0.000   0.000   0.000   0.000   1.877   0.000   0.000   5.473
  0.000   0.000   5.473   0.000   0.000  15.814   0.000   0.000
 -0.006  -0.010   0.000   5.476   0.000   0.000  15.822   0.000
  0.000   0.000   0.000   0.000   5.473   0.000   0.000  15.814
 pseudopotential strength for first ion, spin component:           2
  8.138  13.895   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.895  23.718   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.877   0.000   0.000   5.473   0.000   0.000
 -0.002  -0.003   0.000   1.878  -0.000   0.000   5.476   0.000
 -0.000  -0.000   0.000  -0.000   1.877   0.000   0.000   5.473
  0.000   0.000   5.473   0.000   0.000  15.814   0.000   0.000
 -0.006  -0.010   0.000   5.476   0.000   0.000  15.822   0.000
 -0.000  -0.000   0.000   0.000   5.473   0.000   0.000  15.814
 total augmentation occupancy for first ion, spin component:           1
116.793 -62.374   0.000  -0.103  -0.000  -0.000  -0.019   0.000
-62.374  33.311  -0.000   0.045   0.000   0.000   0.012  -0.000
  0.000  -0.000   2.104  -0.000  -0.000  -0.326   0.000   0.000
 -0.103   0.045  -0.000   1.668   0.000   0.000  -0.256  -0.000
 -0.000   0.000  -0.000   0.000   2.104   0.000  -0.000  -0.326
 -0.000   0.000  -0.326   0.000   0.000   0.051  -0.000  -0.000
 -0.019   0.012   0.000  -0.256  -0.000  -0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.326  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   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      0.0011: real time      0.0011
    FORHF :  cpu time   1398.0154: real time   1403.3369
    FORNL :  cpu time      0.3545: real time      0.3565
    FORCOR:  cpu time      1.3154: real time      1.3187
    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
 -----------------------------------------------------------------------------------------------
   -.159E-05 -.263E-05 0.197E+03   0.443E-13 0.270E-13 -.196E+03   0.175E-05 0.244E-05 -.119E+01
   -.218E-05 0.125E-05 0.646E+02   -.136E-12 -.810E-13 -.647E+02   0.219E-05 -.115E-05 0.255E+00
   0.214E-05 0.186E-05 -.678E+02   0.122E-12 0.730E-13 0.676E+02   -.201E-05 -.251E-05 0.396E+00
   0.418E-07 0.169E-05 -.194E+03   -.293E-13 -.226E-13 0.194E+03   -.366E-06 -.153E-05 0.521E+00
 -----------------------------------------------------------------------------------------------
   -.179E-05 0.224E-05 0.193E-01   0.466E-15 -.363E-14 0.000E+00   0.156E-05 -.275E-05 -.200E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001      0.000000     -0.108443
      1.42873      0.82488      2.33311        -0.000001     -0.000000      0.135578
      2.85746      1.64976      4.66621         0.000000     -0.000000      0.172854
      0.00000      0.00000      7.14932        -0.000000      0.000000     -0.199989
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.000308


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.93466340 eV

  energy  without entropy=      -10.93483811  energy(sigma->0) =      -10.93472164
 


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


    POTLOK:  cpu time      1.3283: real time      1.3316


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


 writing wavefunctions
     LOOP+:  cpu time  46160.8962: real time  46340.8424
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    95836. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       9769. kBytes
   fftplans  :       5088. kBytes
   grid      :       3656. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:        487. kBytes
   wavefun   :      44211. kBytes
   fock_wrk  :       2615. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    46169.977
                            User time (sec):    42941.490
                          System time (sec):     3228.486
                         Elapsed time (sec):    46350.405
  
                   Maximum memory used (kb):      342944.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       269715
                          Major page faults:            1
                 Voluntary context switches:          687
