 vasp.6.3.2 27Jun22 (build Jan 30 2023 11:23:05) complex                        
  
 executed on             LinuxIFC date 2023.03.22  14:25:42
 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

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

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.86   2 2.86   2 2.86
   2  0.333  0.333  0.106-   1 2.86   1 2.86   1 2.86   3 3.11   3 3.11   3 3.11
   3  0.667  0.667  0.226-   4 2.47   4 2.47   4 2.47   2 3.11   2 3.11   2 3.11
   4  0.000  0.000  0.309-   3 2.47   3 2.47   3 2.47
 

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


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

                                     Primitive cell                                     

  volume of cell :     155.5608

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

  length of vectors
     2.857459769  2.857459769 21.999318395     0.404100366  0.404100366  0.045455954

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.333333333  0.333333333  0.106053564
     0.666666667  0.666666667  0.225743915
     0.000000000  0.000000000  0.309069502

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

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

 
 
 KPOINTS: Automatic Mesh                          

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

 Generating k-lattice:

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

  Length of vectors
     0.020205018  0.020205018  0.045455954

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

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


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




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

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

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.   4.66  4.66 35.88*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  291.1 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = -.5E-02   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      0    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

  Mass of Ions in am
   POMASS =  26.98
  Ionic Valenz
   ZVAL   =   3.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      12.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     1;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     53    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.21E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.20     timestep for ELM

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


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

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

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

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


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


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


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

  length of vectors
     2.857459769  2.857459769 21.999318395     0.404100366  0.404100366  0.045455954


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

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic Mesh                          
   0.00000000  0.00000000  0.00000000       0.003
   0.01749806 -0.01010251  0.00000000       0.005
   0.01749806  0.01010251  0.00000000       0.005
   0.00000000  0.02020502  0.00000000       0.005
   0.03499612 -0.02020502  0.00000000       0.005
   0.03499612  0.02020502  0.00000000       0.005
   0.00000000  0.04041004  0.00000000       0.005
   0.05249418 -0.03030753  0.00000000       0.005
   0.05249418  0.03030753  0.00000000       0.005
   0.00000000  0.06061505  0.00000000       0.005
   0.06999224 -0.04041004  0.00000000       0.005
   0.06999224  0.04041004  0.00000000       0.005
   0.00000000  0.08082007  0.00000000       0.005
   0.08749030 -0.05051255  0.00000000       0.005
   0.08749030  0.05051255  0.00000000       0.005
   0.00000000  0.10102509  0.00000000       0.005
   0.10498835 -0.06061505  0.00000000       0.005
   0.10498835  0.06061505  0.00000000       0.005
   0.00000000  0.12123011  0.00000000       0.005
   0.12248641 -0.07071756  0.00000000       0.005
   0.12248641  0.07071756  0.00000000       0.005
   0.00000000  0.14143513  0.00000000       0.005
   0.13998447 -0.08082007  0.00000000       0.005
   0.13998447  0.08082007  0.00000000       0.005
   0.00000000  0.16164015  0.00000000       0.005
   0.15748253 -0.09092258  0.00000000       0.005
   0.15748253  0.09092258  0.00000000       0.005
   0.00000000  0.18184516  0.00000000       0.005
   0.17498059 -0.10102509  0.00000000       0.003
   0.17498059  0.10102509  0.00000000       0.003
   0.00000000  0.20205018  0.00000000       0.003
   0.03499612 -0.00000000  0.00000000       0.005
   0.01749806  0.03030753  0.00000000       0.005
  -0.01749806  0.03030753  0.00000000       0.005
   0.05249418 -0.01010251  0.00000000       0.005
   0.03499612  0.04041004  0.00000000       0.005
  -0.01749806  0.05051255  0.00000000       0.005
   0.03499612 -0.04041004  0.00000000       0.005
  -0.01749806 -0.05051255  0.00000000       0.005
  -0.05249418 -0.01010251  0.00000000       0.005
   0.06999224 -0.02020502  0.00000000       0.005
   0.05249418  0.05051255  0.00000000       0.005
  -0.01749806  0.07071756  0.00000000       0.005
   0.05249418 -0.05051255  0.00000000       0.005
  -0.01749806 -0.07071756  0.00000000       0.005
  -0.06999224 -0.02020502  0.00000000       0.005
   0.08749030 -0.03030753  0.00000000       0.005
   0.06999224  0.06061505  0.00000000       0.005
  -0.01749806  0.09092258  0.00000000       0.005
   0.06999224 -0.06061505  0.00000000       0.005
  -0.01749806 -0.09092258  0.00000000       0.005
  -0.08749030 -0.03030753  0.00000000       0.005
   0.10498835 -0.04041004  0.00000000       0.005
   0.08749030  0.07071756  0.00000000       0.005
  -0.01749806  0.11112760  0.00000000       0.005
   0.08749030 -0.07071756  0.00000000       0.005
  -0.01749806 -0.11112760  0.00000000       0.005
  -0.10498835 -0.04041004  0.00000000       0.005
   0.12248641 -0.05051255  0.00000000       0.005
   0.10498835  0.08082007  0.00000000       0.005
  -0.01749806  0.13133262  0.00000000       0.005
   0.10498835 -0.08082007  0.00000000       0.005
  -0.01749806 -0.13133262  0.00000000       0.005
  -0.12248641 -0.05051255  0.00000000       0.005
   0.13998447 -0.06061505  0.00000000       0.005
   0.12248641  0.09092258  0.00000000       0.005
  -0.01749806  0.15153764  0.00000000       0.005
   0.12248641 -0.09092258  0.00000000       0.005
  -0.01749806 -0.15153764  0.00000000       0.005
  -0.13998447 -0.06061505  0.00000000       0.005
   0.15748253 -0.07071756  0.00000000       0.005
   0.13998447  0.10102509  0.00000000       0.005
  -0.01749806  0.17174266  0.00000000       0.005
   0.13998447 -0.10102509  0.00000000       0.005
  -0.01749806 -0.17174266  0.00000000       0.005
  -0.15748253 -0.07071756  0.00000000       0.005
   0.17498059 -0.08082007  0.00000000       0.005
   0.15748253  0.11112760  0.00000000       0.005
  -0.01749806  0.19194767  0.00000000       0.005
   0.15748253 -0.11112760  0.00000000       0.005
  -0.01749806  0.21215269  0.00000000       0.005
   0.17498059 -0.28287026  0.00000000       0.005
   0.06999224  0.00000000  0.00000000       0.005
   0.03499612  0.06061505  0.00000000       0.005
  -0.03499612  0.06061505  0.00000000       0.005
   0.08749030 -0.01010251  0.00000000       0.005
   0.05249418  0.07071756  0.00000000       0.005
  -0.03499612  0.08082007  0.00000000       0.005
   0.05249418 -0.07071756  0.00000000       0.005
  -0.03499612 -0.08082007  0.00000000       0.005
  -0.08749030 -0.01010251  0.00000000       0.005
   0.10498835 -0.02020502  0.00000000       0.005
   0.06999224  0.08082007  0.00000000       0.005
  -0.03499612  0.10102509  0.00000000       0.005
   0.06999224 -0.08082007  0.00000000       0.005
  -0.03499612 -0.10102509  0.00000000       0.005
  -0.10498835 -0.02020502  0.00000000       0.005
   0.12248641 -0.03030753  0.00000000       0.005
   0.08749030  0.09092258  0.00000000       0.005
  -0.03499612  0.12123011  0.00000000       0.005
   0.08749030 -0.09092258  0.00000000       0.005
  -0.03499612 -0.12123011  0.00000000       0.005
  -0.12248641 -0.03030753  0.00000000       0.005
   0.13998447 -0.04041004  0.00000000       0.005
   0.10498835  0.10102509  0.00000000       0.005
  -0.03499612  0.14143513  0.00000000       0.005
   0.10498835 -0.10102509  0.00000000       0.005
  -0.03499612 -0.14143513  0.00000000       0.005
  -0.13998447 -0.04041004  0.00000000       0.005
   0.15748253 -0.05051255  0.00000000       0.005
   0.12248641  0.11112760  0.00000000       0.005
  -0.03499612  0.16164015  0.00000000       0.005
   0.12248641 -0.11112760  0.00000000       0.005
  -0.03499612 -0.16164015  0.00000000       0.005
  -0.15748253 -0.05051255  0.00000000       0.005
   0.17498059 -0.06061505  0.00000000       0.005
   0.13998447  0.12123011  0.00000000       0.005
  -0.03499612  0.18184516  0.00000000       0.005
   0.13998447 -0.12123011  0.00000000       0.005
  -0.03499612  0.22225520  0.00000000       0.005
   0.17498059 -0.26266524  0.00000000       0.005
  -0.15748253  0.13133262  0.00000000       0.005
   0.15748253 -0.27276775  0.00000000       0.005
  -0.03499612  0.20205018  0.00000000       0.005
   0.10498835  0.00000000  0.00000000       0.005
   0.05249418  0.09092258  0.00000000       0.005
  -0.05249418  0.09092258  0.00000000       0.005
   0.12248641 -0.01010251  0.00000000       0.005
   0.06999224  0.10102509  0.00000000       0.005
  -0.05249418  0.11112760  0.00000000       0.005
   0.06999224 -0.10102509  0.00000000       0.005
  -0.05249418 -0.11112760  0.00000000       0.005
  -0.12248641 -0.01010251  0.00000000       0.005
   0.13998447 -0.02020502  0.00000000       0.005
   0.08749030  0.11112760  0.00000000       0.005
  -0.05249418  0.13133262  0.00000000       0.005
   0.08749030 -0.11112760  0.00000000       0.005
  -0.05249418 -0.13133262  0.00000000       0.005
  -0.13998447 -0.02020502  0.00000000       0.005
   0.15748253 -0.03030753  0.00000000       0.005
   0.10498835  0.12123011  0.00000000       0.005
  -0.05249418  0.15153764  0.00000000       0.005
   0.10498835 -0.12123011  0.00000000       0.005
  -0.05249418 -0.15153764  0.00000000       0.005
  -0.15748253 -0.03030753  0.00000000       0.005
   0.17498059 -0.04041004  0.00000000       0.005
   0.12248641  0.13133262  0.00000000       0.005
  -0.05249418  0.17174266  0.00000000       0.005
   0.12248641 -0.13133262  0.00000000       0.005
  -0.05249418  0.23235771  0.00000000       0.005
   0.17498059 -0.24246022  0.00000000       0.005
  -0.15748253  0.15153764  0.00000000       0.005
   0.13998447 -0.26266524  0.00000000       0.005
  -0.05249418  0.19194767  0.00000000       0.005
   0.13998447 -0.14143513  0.00000000       0.005
  -0.05249418  0.21215269  0.00000000       0.005
   0.15748253 -0.25256273  0.00000000       0.005
   0.13998447  0.00000000  0.00000000       0.005
   0.06999224  0.12123011  0.00000000       0.005
  -0.06999224  0.12123011  0.00000000       0.005
   0.15748253 -0.01010251  0.00000000       0.005
   0.08749030  0.13133262  0.00000000       0.005
  -0.06999224  0.14143513  0.00000000       0.005
   0.08749030 -0.13133262  0.00000000       0.005
  -0.06999224 -0.14143513  0.00000000       0.005
  -0.15748253 -0.01010251  0.00000000       0.005
   0.17498059 -0.02020502  0.00000000       0.005
   0.10498835  0.14143513  0.00000000       0.005
  -0.06999224  0.16164015  0.00000000       0.005
   0.10498835 -0.14143513  0.00000000       0.005
  -0.06999224  0.24246022  0.00000000       0.005
   0.17498059 -0.22225520  0.00000000       0.005
  -0.15748253  0.17174266  0.00000000       0.005
   0.12248641 -0.25256273  0.00000000       0.005
  -0.06999224  0.18184516  0.00000000       0.005
   0.12248641 -0.15153764  0.00000000       0.005
  -0.06999224  0.22225520  0.00000000       0.005
   0.15748253 -0.23235771  0.00000000       0.005
  -0.13998447  0.16164015  0.00000000       0.005
   0.13998447 -0.24246022  0.00000000       0.005
  -0.06999224  0.20205018  0.00000000       0.005
   0.17498059  0.00000000  0.00000000       0.005
   0.08749030  0.15153764  0.00000000       0.005
  -0.08749030  0.15153764  0.00000000       0.005
  -0.15748253  0.19194767  0.00000000       0.005
   0.10498835 -0.24246022  0.00000000       0.005
  -0.08749030  0.17174266  0.00000000       0.005
   0.10498835 -0.16164015  0.00000000       0.005
  -0.08749030  0.23235771  0.00000000       0.005
   0.15748253 -0.21215269  0.00000000       0.005
  -0.13998447  0.18184516  0.00000000       0.005
   0.12248641 -0.23235771  0.00000000       0.005
  -0.08749030  0.19194767  0.00000000       0.005
   0.12248641 -0.17174266  0.00000000       0.005
  -0.08749030  0.21215269  0.00000000       0.005
   0.13998447 -0.22225520  0.00000000       0.005
  -0.13998447  0.20205018  0.00000000       0.005
   0.10498835 -0.22225520  0.00000000       0.005
  -0.10498835  0.18184516  0.00000000       0.005
  -0.12248641  0.19194767  0.00000000       0.005
   0.12248641 -0.21215269  0.00000000       0.005
  -0.10498835  0.20205018  0.00000000       0.005
 
 k-points in reciprocal lattice and weights: Automatic Mesh                          
   0.00000000  0.00000000  0.00000000       0.003
   0.05000000  0.00000000  0.00000000       0.005
   0.05000000  0.05000000  0.00000000       0.005
   0.00000000  0.05000000  0.00000000       0.005
   0.10000000  0.00000000  0.00000000       0.005
   0.10000000  0.10000000  0.00000000       0.005
   0.00000000  0.10000000  0.00000000       0.005
   0.15000000  0.00000000  0.00000000       0.005
   0.15000000  0.15000000  0.00000000       0.005
   0.00000000  0.15000000  0.00000000       0.005
   0.20000000  0.00000000  0.00000000       0.005
   0.20000000  0.20000000  0.00000000       0.005
   0.00000000  0.20000000  0.00000000       0.005
   0.25000000  0.00000000  0.00000000       0.005
   0.25000000  0.25000000  0.00000000       0.005
   0.00000000  0.25000000  0.00000000       0.005
   0.30000000  0.00000000  0.00000000       0.005
   0.30000000  0.30000000  0.00000000       0.005
   0.00000000  0.30000000  0.00000000       0.005
   0.35000000 -0.00000000  0.00000000       0.005
   0.35000000  0.35000000  0.00000000       0.005
   0.00000000  0.35000000  0.00000000       0.005
   0.40000000  0.00000000  0.00000000       0.005
   0.40000000  0.40000000  0.00000000       0.005
   0.00000000  0.40000000  0.00000000       0.005
   0.45000000  0.00000000  0.00000000       0.005
   0.45000000  0.45000000  0.00000000       0.005
   0.00000000  0.45000000  0.00000000       0.005
   0.50000000  0.00000000  0.00000000       0.003
   0.50000000  0.50000000  0.00000000       0.003
   0.00000000  0.50000000  0.00000000       0.003
   0.10000000  0.05000000  0.00000000       0.005
   0.05000000  0.10000000  0.00000000       0.005
  -0.05000000  0.05000000  0.00000000       0.005
   0.15000000  0.05000000  0.00000000       0.005
   0.10000000  0.15000000  0.00000000       0.005
  -0.05000000  0.10000000  0.00000000       0.005
   0.10000000 -0.05000000  0.00000000       0.005
  -0.05000000 -0.15000000  0.00000000       0.005
  -0.15000000 -0.10000000  0.00000000       0.005
   0.20000000  0.05000000  0.00000000       0.005
   0.15000000  0.20000000  0.00000000       0.005
  -0.05000000  0.15000000  0.00000000       0.005
   0.15000000 -0.05000000  0.00000000       0.005
  -0.05000000 -0.20000000  0.00000000       0.005
  -0.20000000 -0.15000000  0.00000000       0.005
   0.25000000  0.05000000  0.00000000       0.005
   0.20000000  0.25000000  0.00000000       0.005
  -0.05000000  0.20000000  0.00000000       0.005
   0.20000000 -0.05000000  0.00000000       0.005
  -0.05000000 -0.25000000  0.00000000       0.005
  -0.25000000 -0.20000000  0.00000000       0.005
   0.30000000  0.05000000  0.00000000       0.005
   0.25000000  0.30000000  0.00000000       0.005
  -0.05000000  0.25000000  0.00000000       0.005
   0.25000000 -0.05000000  0.00000000       0.005
  -0.05000000 -0.30000000  0.00000000       0.005
  -0.30000000 -0.25000000  0.00000000       0.005
   0.35000000  0.05000000  0.00000000       0.005
   0.30000000  0.35000000  0.00000000       0.005
  -0.05000000  0.30000000  0.00000000       0.005
   0.30000000 -0.05000000  0.00000000       0.005
  -0.05000000 -0.35000000  0.00000000       0.005
  -0.35000000 -0.30000000  0.00000000       0.005
   0.40000000  0.05000000  0.00000000       0.005
   0.35000000  0.40000000  0.00000000       0.005
  -0.05000000  0.35000000  0.00000000       0.005
   0.35000000 -0.05000000  0.00000000       0.005
  -0.05000000 -0.40000000  0.00000000       0.005
  -0.40000000 -0.35000000  0.00000000       0.005
   0.45000000  0.05000000  0.00000000       0.005
   0.40000000  0.45000000  0.00000000       0.005
  -0.05000000  0.40000000  0.00000000       0.005
   0.40000000 -0.05000000  0.00000000       0.005
  -0.05000000 -0.45000000  0.00000000       0.005
  -0.45000000 -0.40000000  0.00000000       0.005
   0.50000000  0.05000000  0.00000000       0.005
   0.45000000  0.50000000  0.00000000       0.005
  -0.05000000  0.45000000  0.00000000       0.005
   0.45000000 -0.05000000  0.00000000       0.005
  -0.05000000  0.50000000  0.00000000       0.005
   0.50000000 -0.45000000  0.00000000       0.005
   0.20000000  0.10000000  0.00000000       0.005
   0.10000000  0.20000000  0.00000000       0.005
  -0.10000000  0.10000000  0.00000000       0.005
   0.25000000  0.10000000  0.00000000       0.005
   0.15000000  0.25000000  0.00000000       0.005
  -0.10000000  0.15000000  0.00000000       0.005
   0.15000000 -0.10000000  0.00000000       0.005
  -0.10000000 -0.25000000  0.00000000       0.005
  -0.25000000 -0.15000000  0.00000000       0.005
   0.30000000  0.10000000  0.00000000       0.005
   0.20000000  0.30000000  0.00000000       0.005
  -0.10000000  0.20000000  0.00000000       0.005
   0.20000000 -0.10000000  0.00000000       0.005
  -0.10000000 -0.30000000  0.00000000       0.005
  -0.30000000 -0.20000000  0.00000000       0.005
   0.35000000  0.10000000  0.00000000       0.005
   0.25000000  0.35000000  0.00000000       0.005
  -0.10000000  0.25000000  0.00000000       0.005
   0.25000000 -0.10000000  0.00000000       0.005
  -0.10000000 -0.35000000  0.00000000       0.005
  -0.35000000 -0.25000000  0.00000000       0.005
   0.40000000  0.10000000  0.00000000       0.005
   0.30000000  0.40000000  0.00000000       0.005
  -0.10000000  0.30000000  0.00000000       0.005
   0.30000000 -0.10000000  0.00000000       0.005
  -0.10000000 -0.40000000  0.00000000       0.005
  -0.40000000 -0.30000000  0.00000000       0.005
   0.45000000  0.10000000  0.00000000       0.005
   0.35000000  0.45000000  0.00000000       0.005
  -0.10000000  0.35000000  0.00000000       0.005
   0.35000000 -0.10000000  0.00000000       0.005
  -0.10000000 -0.45000000  0.00000000       0.005
  -0.45000000 -0.35000000  0.00000000       0.005
   0.50000000  0.10000000  0.00000000       0.005
   0.40000000  0.50000000  0.00000000       0.005
  -0.10000000  0.40000000  0.00000000       0.005
   0.40000000 -0.10000000  0.00000000       0.005
  -0.10000000  0.50000000  0.00000000       0.005
   0.50000000 -0.40000000  0.00000000       0.005
  -0.45000000  0.10000000  0.00000000       0.005
   0.45000000 -0.45000000  0.00000000       0.005
  -0.10000000  0.45000000  0.00000000       0.005
   0.30000000  0.15000000  0.00000000       0.005
   0.15000000  0.30000000  0.00000000       0.005
  -0.15000000  0.15000000  0.00000000       0.005
   0.35000000  0.15000000  0.00000000       0.005
   0.20000000  0.35000000  0.00000000       0.005
  -0.15000000  0.20000000  0.00000000       0.005
   0.20000000 -0.15000000  0.00000000       0.005
  -0.15000000 -0.35000000  0.00000000       0.005
  -0.35000000 -0.20000000  0.00000000       0.005
   0.40000000  0.15000000  0.00000000       0.005
   0.25000000  0.40000000  0.00000000       0.005
  -0.15000000  0.25000000  0.00000000       0.005
   0.25000000 -0.15000000  0.00000000       0.005
  -0.15000000 -0.40000000  0.00000000       0.005
  -0.40000000 -0.25000000  0.00000000       0.005
   0.45000000  0.15000000  0.00000000       0.005
   0.30000000  0.45000000  0.00000000       0.005
  -0.15000000  0.30000000  0.00000000       0.005
   0.30000000 -0.15000000  0.00000000       0.005
  -0.15000000 -0.45000000  0.00000000       0.005
  -0.45000000 -0.30000000  0.00000000       0.005
   0.50000000  0.15000000  0.00000000       0.005
   0.35000000  0.50000000  0.00000000       0.005
  -0.15000000  0.35000000  0.00000000       0.005
   0.35000000 -0.15000000  0.00000000       0.005
  -0.15000000  0.50000000  0.00000000       0.005
   0.50000000 -0.35000000  0.00000000       0.005
  -0.45000000  0.15000000  0.00000000       0.005
   0.40000000 -0.45000000  0.00000000       0.005
  -0.15000000  0.40000000  0.00000000       0.005
   0.40000000 -0.15000000  0.00000000       0.005
  -0.15000000  0.45000000  0.00000000       0.005
   0.45000000 -0.40000000  0.00000000       0.005
   0.40000000  0.20000000  0.00000000       0.005
   0.20000000  0.40000000  0.00000000       0.005
  -0.20000000  0.20000000  0.00000000       0.005
   0.45000000  0.20000000  0.00000000       0.005
   0.25000000  0.45000000  0.00000000       0.005
  -0.20000000  0.25000000  0.00000000       0.005
   0.25000000 -0.20000000  0.00000000       0.005
  -0.20000000 -0.45000000  0.00000000       0.005
  -0.45000000 -0.25000000  0.00000000       0.005
   0.50000000  0.20000000  0.00000000       0.005
   0.30000000  0.50000000  0.00000000       0.005
  -0.20000000  0.30000000  0.00000000       0.005
   0.30000000 -0.20000000  0.00000000       0.005
  -0.20000000  0.50000000  0.00000000       0.005
   0.50000000 -0.30000000  0.00000000       0.005
  -0.45000000  0.20000000  0.00000000       0.005
   0.35000000 -0.45000000  0.00000000       0.005
  -0.20000000  0.35000000  0.00000000       0.005
   0.35000000 -0.20000000  0.00000000       0.005
  -0.20000000  0.45000000  0.00000000       0.005
   0.45000000 -0.35000000  0.00000000       0.005
  -0.40000000  0.20000000  0.00000000       0.005
   0.40000000 -0.40000000  0.00000000       0.005
  -0.20000000  0.40000000  0.00000000       0.005
   0.50000000  0.25000000  0.00000000       0.005
   0.25000000  0.50000000  0.00000000       0.005
  -0.25000000  0.25000000  0.00000000       0.005
  -0.45000000  0.25000000  0.00000000       0.005
   0.30000000 -0.45000000  0.00000000       0.005
  -0.25000000  0.30000000  0.00000000       0.005
   0.30000000 -0.25000000  0.00000000       0.005
  -0.25000000  0.45000000  0.00000000       0.005
   0.45000000 -0.30000000  0.00000000       0.005
  -0.40000000  0.25000000  0.00000000       0.005
   0.35000000 -0.40000000  0.00000000       0.005
  -0.25000000  0.35000000  0.00000000       0.005
   0.35000000 -0.25000000  0.00000000       0.005
  -0.25000000  0.40000000  0.00000000       0.005
   0.40000000 -0.35000000  0.00000000       0.005
  -0.40000000  0.30000000  0.00000000       0.005
   0.30000000 -0.40000000  0.00000000       0.005
  -0.30000000  0.30000000  0.00000000       0.005
  -0.35000000  0.30000000  0.00000000       0.005
   0.35000000 -0.35000000  0.00000000       0.005
  -0.30000000  0.35000000  0.00000000       0.005
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.33333333  0.33333333  0.10605356
   0.66666667  0.66666667  0.22574391
   0.00000000  0.00000000  0.30906950
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.42872988  0.82487758  2.33310613
   2.85745977  1.64975517  4.96621226
   0.00000000  0.00000000  6.79931839
 


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


 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   :        352.62 KBytes
  max/ min on nodes  :        104.06         71.44

 Maximum index for augmentation-charges in exchange          384
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0    92949. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       9769. kBytes
   fftplans  :       5088. kBytes
   grid      :       3656. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:        215. kBytes
   wavefun   :      44211. kBytes
 
     INWAV:  cpu time      1.2040: real time      1.2079
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 71
  (NGX  = 40   NGY  = 40   NGZ  =288)
  gives a total of   5751 points

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


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


 Maximum index for augmentation-charges         7080 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0015: real time      0.0015


--------------------------------------- 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      0.8902: real time      0.8931
    SETDIJ:  cpu time      0.8053: real time      0.8069
    TRIAL :  cpu time   1782.2296: real time   1789.1142
    CORREC:  cpu time      0.0062: real time      0.0062
    CHARGE:  cpu time      0.3120: real time      0.3133
    --------------------------------------------
      LOOP:  cpu time   1784.2577: real time   1791.1518

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9432948E+01  (-0.1249986E+00)
 number of electron      12.0000000 magnetization      -0.0000040
 augmentation part       -0.1679384 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       899.55220328
  -Hartree energ DENC   =     -1110.24649646
  -exchange      EXHF   =        26.86654535
  -V(xc)+E(xc)   XCENC  =       -66.82633962
  PAW double counting   =       382.02925609     -301.32996088
  entropy T*S    EENTRO =        -0.00386692
  eigenvalues    EBANDS =       -54.48530158
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =        -9.43294845 eV

  energy without entropy =       -9.42908153  energy(sigma->0) =       -9.43165948
  exchange ACFDT corr.  =        -0.00362947  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5267: real time      0.5284
    SETDIJ:  cpu time      0.7990: real time      0.8007
    TRIAL :  cpu time   1767.5926: real time   1774.4657
    CORREC:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      0.3142: real time      0.3155
    --------------------------------------------
      LOOP:  cpu time   1769.2389: real time   1776.1167

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1161968E+00  (-0.1585966E+00)
 number of electron      12.0000000 magnetization      -0.0000036
 augmentation part       -0.1453375 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       899.55220328
  -Hartree energ DENC   =     -1109.79694429
  -exchange      EXHF   =        26.86761247
  -V(xc)+E(xc)   XCENC  =       -66.80684652
  PAW double counting   =       563.95354027     -483.23877277
  entropy T*S    EENTRO =        -0.00386982
  eigenvalues    EBANDS =       -55.08711565
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =        -9.54914526 eV

  energy without entropy =       -9.54527545  energy(sigma->0) =       -9.54785533
  exchange ACFDT corr.  =        -0.00412088  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5251: real time      0.5268
    SETDIJ:  cpu time      0.8008: real time      0.8025
    TRIAL :  cpu time   1762.1492: real time   1768.9716
    CORREC:  cpu time      0.0058: real time      0.0059
    CHARGE:  cpu time      0.3256: real time      0.3270
    --------------------------------------------
      LOOP:  cpu time   1763.8071: real time   1770.6341

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1424576E+00  (-0.1431910E+00)
 number of electron      12.0000000 magnetization      -0.0000029
 augmentation part       -0.1218850 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       899.55220328
  -Hartree energ DENC   =     -1109.32850202
  -exchange      EXHF   =        26.87250425
  -V(xc)+E(xc)   XCENC  =       -66.78018143
  PAW double counting   =      1100.07718512    -1019.34302998
  entropy T*S    EENTRO =        -0.00390231
  eigenvalues    EBANDS =       -55.74895717
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =        -9.69160290 eV

  energy without entropy =       -9.68770059  energy(sigma->0) =       -9.69030213
  exchange ACFDT corr.  =        -0.00377582  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5269: real time      0.5286
    SETDIJ:  cpu time      0.8021: real time      0.8038
    TRIAL :  cpu time   1736.9150: real time   1743.8558
    CORREC:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      0.3502: real time      0.3516
    --------------------------------------------
      LOOP:  cpu time   1738.6005: real time   1745.5460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1281091E+00  (-0.1191115E+00)
 number of electron      12.0000000 magnetization      -0.0000023
 augmentation part       -0.1004265 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       899.55220328
  -Hartree energ DENC   =     -1109.19269141
  -exchange      EXHF   =        26.88293416
  -V(xc)+E(xc)   XCENC  =       -66.75511874
  PAW double counting   =      2339.37744298    -2258.62798826
  entropy T*S    EENTRO =        -0.00395816
  eigenvalues    EBANDS =       -56.06363659
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =        -9.81971202 eV

  energy without entropy =       -9.81575386  energy(sigma->0) =       -9.81839264
  exchange ACFDT corr.  =        -0.00397654  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5258: real time      0.5275
    SETDIJ:  cpu time      0.8006: real time      0.8022
    TRIAL :  cpu time   1738.6322: real time   1745.6221
    CORREC:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      0.3356: real time      0.3370
    --------------------------------------------
      LOOP:  cpu time   1740.3004: real time   1747.2949

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1077601E+00  (-0.9869689E-01)
 number of electron      12.0000000 magnetization      -0.0000019
 augmentation part       -0.0817460 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       899.55220328
  -Hartree energ DENC   =     -1109.38237564
  -exchange      EXHF   =        26.89582460
  -V(xc)+E(xc)   XCENC  =       -66.73734947
  PAW double counting   =      4691.47303392    -4610.71619019
  entropy T*S    EENTRO =        -0.00400545
  eigenvalues    EBANDS =       -56.01970529
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =        -9.92747209 eV

  energy without entropy =       -9.92346664  energy(sigma->0) =       -9.92613694
  exchange ACFDT corr.  =        -0.00370745  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5254: real time      0.5271
    SETDIJ:  cpu time      0.8002: real time      0.8018
    TRIAL :  cpu time   1738.1472: real time   1744.8939
    CORREC:  cpu time      0.0062: real time      0.0063
    CHARGE:  cpu time      0.3247: real time      0.3260
    --------------------------------------------
      LOOP:  cpu time   1739.8042: real time   1746.5554

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8973186E-01  (-0.8004149E-01)
 number of electron      12.0000000 magnetization      -0.0000020
 augmentation part       -0.0655217 magnetization       0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       899.55220328
  -Hartree energ DENC   =     -1109.70748394
  -exchange      EXHF   =        26.90638811
  -V(xc)+E(xc)   XCENC  =       -66.72874825
  PAW double counting   =      8498.31351699    -8417.55735593
  entropy T*S    EENTRO =        -0.00403249
  eigenvalues    EBANDS =       -55.80276361
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.01720395 eV

  energy without entropy =      -10.01317146  energy(sigma->0) =      -10.01585979
  exchange ACFDT corr.  =        -0.00357145  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5264: real time      0.5280
    SETDIJ:  cpu time      0.8027: real time      0.8043
    TRIAL :  cpu time   1738.2771: real time   1745.0445
    CORREC:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      0.3130: real time      0.3144
    --------------------------------------------
      LOOP:  cpu time   1739.9255: real time   1746.6974

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7221615E-01  (-0.6146407E-01)
 number of electron      12.0000000 magnetization      -0.0000025
 augmentation part       -0.0511497 magnetization       0.0000025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       899.55220328
  -Hartree energ DENC   =     -1109.95840859
  -exchange      EXHF   =        26.91144784
  -V(xc)+E(xc)   XCENC  =       -66.72778484
  PAW double counting   =     13990.74816760   -13909.99827777
  entropy T*S    EENTRO =        -0.00405033
  eigenvalues    EBANDS =       -55.62378000
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.08942010 eV

  energy without entropy =      -10.08536977  energy(sigma->0) =      -10.08806999
  exchange ACFDT corr.  =        -0.00351110  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5263: real time      0.5280
    SETDIJ:  cpu time      0.7990: real time      0.8006
    TRIAL :  cpu time   1736.8679: real time   1743.4426
    CORREC:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      0.3133: real time      0.3147
    --------------------------------------------
      LOOP:  cpu time   1738.5128: real time   1745.0921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5466401E-01  (-0.4420396E-01)
 number of electron      12.0000000 magnetization      -0.0000033
 augmentation part       -0.0382619 magnetization       0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       899.55220328
  -Hartree energ DENC   =     -1110.04602652
  -exchange      EXHF   =        26.91131639
  -V(xc)+E(xc)   XCENC  =       -66.73089638
  PAW double counting   =     21300.72873443   -21219.98733090
  entropy T*S    EENTRO =        -0.00405971
  eigenvalues    EBANDS =       -55.57907894
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.14408411 eV

  energy without entropy =      -10.14002440  energy(sigma->0) =      -10.14273088
  exchange ACFDT corr.  =        -0.00340726  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5257: real time      0.5274
    SETDIJ:  cpu time      0.8024: real time      0.8040
    TRIAL :  cpu time   1731.8841: real time   1738.4587
    CORREC:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      0.3133: real time      0.3146
    --------------------------------------------
      LOOP:  cpu time   1733.5316: real time   1740.1108

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3870546E-01  (-0.2961278E-01)
 number of electron      12.0000000 magnetization      -0.0000041
 augmentation part       -0.0269736 magnetization       0.0000027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       899.55220328
  -Hartree energ DENC   =     -1110.03625421
  -exchange      EXHF   =        26.90909690
  -V(xc)+E(xc)   XCENC  =       -66.73437713
  PAW double counting   =     30407.34929903   -30326.61570203
  entropy T*S    EENTRO =        -0.00406205
  eigenvalues    EBANDS =       -55.61404058
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.18278957 eV

  energy without entropy =      -10.17872752  energy(sigma->0) =      -10.18143555
  exchange ACFDT corr.  =        -0.00331827  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5262: real time      0.5279
    SETDIJ:  cpu time      0.7978: real time      0.7995
    TRIAL :  cpu time   1734.9316: real time   1741.7252
    CORREC:  cpu time      0.0056: real time      0.0057
    CHARGE:  cpu time      0.3131: real time      0.3145
    --------------------------------------------
      LOOP:  cpu time   1736.5748: real time   1743.3730

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2549114E-01  (-0.1814257E-01)
 number of electron      12.0000000 magnetization      -0.0000049
 augmentation part       -0.0176960 magnetization       0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       899.55220328
  -Hartree energ DENC   =     -1110.03668345
  -exchange      EXHF   =        26.90774993
  -V(xc)+E(xc)   XCENC  =       -66.73614075
  PAW double counting   =     40891.27668291   -40810.54894435
  entropy T*S    EENTRO =        -0.00405902
  eigenvalues    EBANDS =       -55.63013110
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.20828070 eV

  energy without entropy =      -10.20422168  energy(sigma->0) =      -10.20692770
  exchange ACFDT corr.  =        -0.00322226  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5251: real time      0.5268
    SETDIJ:  cpu time      0.8022: real time      0.8038
    TRIAL :  cpu time   1730.2300: real time   1736.9380
    CORREC:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      0.3155: real time      0.3168
    --------------------------------------------
      LOOP:  cpu time   1731.8790: real time   1738.5917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1529715E-01  (-0.1001492E-01)
 number of electron      12.0000000 magnetization      -0.0000056
 augmentation part       -0.0106507 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       899.55220328
  -Hartree energ DENC   =     -1110.08642254
  -exchange      EXHF   =        26.90801680
  -V(xc)+E(xc)   XCENC  =       -66.73628970
  PAW double counting   =     51771.37312969   -51690.64943356
  entropy T*S    EENTRO =        -0.00405009
  eigenvalues    EBANDS =       -55.59176767
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.22357785 eV

  energy without entropy =      -10.21952777  energy(sigma->0) =      -10.22222782
  exchange ACFDT corr.  =        -0.00316685  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5252: real time      0.5268
    SETDIJ:  cpu time      0.8022: real time      0.8038
    TRIAL :  cpu time   1734.3715: real time   1741.2033
    CORREC:  cpu time      0.0054: real time      0.0054
    CHARGE:  cpu time      0.3121: real time      0.3135
    --------------------------------------------
      LOOP:  cpu time   1736.0167: real time   1742.8531

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8243052E-02  (-0.4972709E-02)
 number of electron      12.0000000 magnetization      -0.0000062
 augmentation part       -0.0056987 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       899.55220328
  -Hartree energ DENC   =     -1110.14993307
  -exchange      EXHF   =        26.90897012
  -V(xc)+E(xc)   XCENC  =       -66.73599983
  PAW double counting   =     61846.30757464   -61765.58682993
  entropy T*S    EENTRO =        -0.00403849
  eigenvalues    EBANDS =       -55.53480090
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23182090 eV

  energy without entropy =      -10.22778241  energy(sigma->0) =      -10.23047474
  exchange ACFDT corr.  =        -0.00311957  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5253: real time      0.5270
    SETDIJ:  cpu time      0.8038: real time      0.8053
    TRIAL :  cpu time   1730.4773: real time   1737.3636
    CORREC:  cpu time      0.0061: real time      0.0061
    CHARGE:  cpu time      0.3133: real time      0.3147
    --------------------------------------------
      LOOP:  cpu time   1732.1262: real time   1739.0171

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3983017E-02  (-0.2226191E-02)
 number of electron      12.0000000 magnetization      -0.0000068
 augmentation part       -0.0024586 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       899.55220328
  -Hartree energ DENC   =     -1110.18850668
  -exchange      EXHF   =        26.90971591
  -V(xc)+E(xc)   XCENC  =       -66.73608876
  PAW double counting   =     70203.45143075   -70122.73311055
  entropy T*S    EENTRO =        -0.00402645
  eigenvalues    EBANDS =       -55.49845426
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23580392 eV

  energy without entropy =      -10.23177747  energy(sigma->0) =      -10.23446177
  exchange ACFDT corr.  =        -0.00307872  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5245: real time      0.5262
    SETDIJ:  cpu time      0.7988: real time      0.8005
    TRIAL :  cpu time   1736.1044: real time   1742.9839
    CORREC:  cpu time      0.0056: real time      0.0056
    CHARGE:  cpu time      0.3130: real time      0.3143
    --------------------------------------------
      LOOP:  cpu time   1737.7467: real time   1744.6310

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1725294E-02  (-0.8998038E-03)
 number of electron      12.0000000 magnetization      -0.0000072
 augmentation part       -0.0004887 magnetization      -0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       899.55220328
  -Hartree energ DENC   =     -1110.20164611
  -exchange      EXHF   =        26.91012210
  -V(xc)+E(xc)   XCENC  =       -66.73661749
  PAW double counting   =     76453.76711308   -76373.05091280
  entropy T*S    EENTRO =        -0.00401369
  eigenvalues    EBANDS =       -55.48480970
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23752922 eV

  energy without entropy =      -10.23351552  energy(sigma->0) =      -10.23619132
  exchange ACFDT corr.  =        -0.00304464  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5243: real time      0.5260
    SETDIJ:  cpu time      0.8025: real time      0.8041
    TRIAL :  cpu time   1733.1989: real time   1739.9985
    CORREC:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      0.3113: real time      0.3126
    --------------------------------------------
      LOOP:  cpu time   1734.8432: real time   1741.6473

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6750506E-03  (-0.3499225E-03)
 number of electron      12.0000000 magnetization      -0.0000077
 augmentation part        0.0006073 magnetization      -0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       899.55220328
  -Hartree energ DENC   =     -1110.20837384
  -exchange      EXHF   =        26.91046470
  -V(xc)+E(xc)   XCENC  =       -66.73722466
  PAW double counting   =     80652.19488541   -80571.48036995
  entropy T*S    EENTRO =        -0.00400093
  eigenvalues    EBANDS =       -55.47682039
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23820427 eV

  energy without entropy =      -10.23420334  energy(sigma->0) =      -10.23687062
  exchange ACFDT corr.  =        -0.00301736  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5253: real time      0.5270
    SETDIJ:  cpu time      0.8026: real time      0.8042
    TRIAL :  cpu time   1736.0863: real time   1742.9152
    CORREC:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      0.3105: real time      0.3118
    --------------------------------------------
      LOOP:  cpu time   1737.7308: real time   1744.5644

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2607722E-03  (-0.1562848E-03)
 number of electron      12.0000000 magnetization      -0.0000080
 augmentation part        0.0011441 magnetization      -0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       899.55220328
  -Hartree energ DENC   =     -1110.21759967
  -exchange      EXHF   =        26.91090762
  -V(xc)+E(xc)   XCENC  =       -66.73763969
  PAW double counting   =     83149.86039735   -83069.14689918
  entropy T*S    EENTRO =        -0.00398870
  eigenvalues    EBANDS =       -55.46687868
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23846504 eV

  energy without entropy =      -10.23447634  energy(sigma->0) =      -10.23713547
  exchange ACFDT corr.  =        -0.00299400  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5258: real time      0.5275
    SETDIJ:  cpu time      0.8027: real time      0.8044
    TRIAL :  cpu time   1735.5876: real time   1742.3684
    CORREC:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      0.3128: real time      0.3142
    --------------------------------------------
      LOOP:  cpu time   1737.2349: real time   1744.0204

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1224527E-03  (-0.9150825E-04)
 number of electron      12.0000000 magnetization      -0.0000083
 augmentation part        0.0013469 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       899.55220328
  -Hartree energ DENC   =     -1110.22767156
  -exchange      EXHF   =        26.91142184
  -V(xc)+E(xc)   XCENC  =       -66.73784208
  PAW double counting   =     84434.87458554   -84354.16175303
  entropy T*S    EENTRO =        -0.00397704
  eigenvalues    EBANDS =       -55.45658766
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23858749 eV

  energy without entropy =      -10.23461045  energy(sigma->0) =      -10.23726181
  exchange ACFDT corr.  =        -0.00297456  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5255: real time      0.5271
    SETDIJ:  cpu time      0.8034: real time      0.8050
    TRIAL :  cpu time   1737.4477: real time   1744.1302
    CORREC:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      0.3136: real time      0.3149
    --------------------------------------------
      LOOP:  cpu time   1739.0965: real time   1745.7836

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7771296E-04  (-0.6443759E-04)
 number of electron      12.0000000 magnetization      -0.0000085
 augmentation part        0.0013692 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       899.55220328
  -Hartree energ DENC   =     -1110.23600583
  -exchange      EXHF   =        26.91193329
  -V(xc)+E(xc)   XCENC  =       -66.73791478
  PAW double counting   =     84957.49410341   -84876.78149940
  entropy T*S    EENTRO =        -0.00396632
  eigenvalues    EBANDS =       -55.44855300
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23866520 eV

  energy without entropy =      -10.23469888  energy(sigma->0) =      -10.23734310
  exchange ACFDT corr.  =        -0.00295823  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5253: real time      0.5270
    SETDIJ:  cpu time      0.8033: real time      0.8049
    TRIAL :  cpu time   1736.2960: real time   1743.0061
    CORREC:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      0.3133: real time      0.3146
    --------------------------------------------
      LOOP:  cpu time   1737.9443: real time   1744.6589

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5754018E-04  (-0.4737983E-04)
 number of electron      12.0000000 magnetization      -0.0000087
 augmentation part        0.0013040 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       899.55220328
  -Hartree energ DENC   =     -1110.24239032
  -exchange      EXHF   =        26.91240034
  -V(xc)+E(xc)   XCENC  =       -66.73793169
  PAW double counting   =     85058.60678125   -84977.89427370
  entropy T*S    EENTRO =        -0.00395663
  eigenvalues    EBANDS =       -55.44259045
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23872274 eV

  energy without entropy =      -10.23476611  energy(sigma->0) =      -10.23740387
  exchange ACFDT corr.  =        -0.00294464  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5348: real time      0.5365
    SETDIJ:  cpu time      0.8014: real time      0.8030
    TRIAL :  cpu time   1737.2421: real time   1744.0461
    CORREC:  cpu time      0.0059: real time      0.0060
    CHARGE:  cpu time      0.3135: real time      0.3149
    --------------------------------------------
      LOOP:  cpu time   1738.8981: real time   1745.7067

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4328669E-04  (-0.3420072E-04)
 number of electron      12.0000000 magnetization      -0.0000088
 augmentation part        0.0012054 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       899.55220328
  -Hartree energ DENC   =     -1110.24790452
  -exchange      EXHF   =        26.91281652
  -V(xc)+E(xc)   XCENC  =       -66.73792882
  PAW double counting   =     84953.18599297   -84872.47355047
  entropy T*S    EENTRO =        -0.00394786
  eigenvalues    EBANDS =       -55.43748323
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23876603 eV

  energy without entropy =      -10.23481817  energy(sigma->0) =      -10.23745008
  exchange ACFDT corr.  =        -0.00293335  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5255: real time      0.5272
    SETDIJ:  cpu time      0.8021: real time      0.8037
    TRIAL :  cpu time   1744.4780: real time   1751.3696
    CORREC:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      0.3126: real time      0.3140
    --------------------------------------------
      LOOP:  cpu time   1746.1244: real time   1753.0207

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3156573E-04  (-0.2389464E-04)
 number of electron      12.0000000 magnetization      -0.0000089
 augmentation part        0.0011040 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       899.55220328
  -Hartree energ DENC   =     -1110.25310620
  -exchange      EXHF   =        26.91318429
  -V(xc)+E(xc)   XCENC  =       -66.73792009
  PAW double counting   =     84766.52726676   -84685.81482635
  entropy T*S    EENTRO =        -0.00394003
  eigenvalues    EBANDS =       -55.43269630
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23879760 eV

  energy without entropy =      -10.23485756  energy(sigma->0) =      -10.23748425
  exchange ACFDT corr.  =        -0.00292388  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5246: real time      0.5263
    SETDIJ:  cpu time      0.7980: real time      0.7996
    TRIAL :  cpu time   1740.6143: real time   1747.2922
    CORREC:  cpu time      0.0054: real time      0.0055
    CHARGE:  cpu time      0.3134: real time      0.3147
    --------------------------------------------
      LOOP:  cpu time   1742.2561: real time   1748.9385

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2222854E-04  (-0.1633496E-04)
 number of electron      12.0000000 magnetization      -0.0000089
 augmentation part        0.0010145 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       899.55220328
  -Hartree energ DENC   =     -1110.25777808
  -exchange      EXHF   =        26.91350473
  -V(xc)+E(xc)   XCENC  =       -66.73790879
  PAW double counting   =     84568.28449435   -84487.57204139
  entropy T*S    EENTRO =        -0.00393313
  eigenvalues    EBANDS =       -55.42839877
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23881982 eV

  energy without entropy =      -10.23488670  energy(sigma->0) =      -10.23750878
  exchange ACFDT corr.  =        -0.00291597  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5263: real time      0.5279
    SETDIJ:  cpu time      0.8036: real time      0.8053
    TRIAL :  cpu time   1742.3079: real time   1749.0865
    CORREC:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      0.3166: real time      0.3179
    --------------------------------------------
      LOOP:  cpu time   1743.9606: real time   1750.7437

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1530219E-04  (-0.1111607E-04)
 number of electron      12.0000000 magnetization      -0.0000088
 augmentation part        0.0009428 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       899.55220328
  -Hartree energ DENC   =     -1110.26177552
  -exchange      EXHF   =        26.91378128
  -V(xc)+E(xc)   XCENC  =       -66.73789513
  PAW double counting   =     84392.15021536   -84311.43776059
  entropy T*S    EENTRO =        -0.00392703
  eigenvalues    EBANDS =       -55.42471555
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23883513 eV

  energy without entropy =      -10.23490810  energy(sigma->0) =      -10.23752612
  exchange ACFDT corr.  =        -0.00291854  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5260: real time      0.5276
    SETDIJ:  cpu time      0.8033: real time      0.8052
    TRIAL :  cpu time   1738.5683: real time   1745.2498
    CORREC:  cpu time      0.0053: real time      0.0054
    CHARGE:  cpu time      0.3168: real time      0.3181
    --------------------------------------------
      LOOP:  cpu time   1740.2201: real time   1746.9065

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1050056E-04  (-0.7687901E-05)
 number of electron      12.0000000 magnetization      -0.0000088
 augmentation part        0.0008899 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       899.55220328
  -Hartree energ DENC   =     -1110.26528874
  -exchange      EXHF   =        26.91402022
  -V(xc)+E(xc)   XCENC  =       -66.73787964
  PAW double counting   =     84252.80243408   -84172.08997512
  entropy T*S    EENTRO =        -0.00392166
  eigenvalues    EBANDS =       -55.42147754
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23884563 eV

  energy without entropy =      -10.23492396  energy(sigma->0) =      -10.23753841
  exchange ACFDT corr.  =        -0.00291101  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5245: real time      0.5261
    SETDIJ:  cpu time      0.8039: real time      0.8055
    TRIAL :  cpu time   1742.0789: real time   1748.8160
    CORREC:  cpu time      0.0060: real time      0.0061
    EDDIAG:  cpu time   1751.4264: real time   1758.0435
    CHARGE:  cpu time      0.3189: real time      0.3202
    --------------------------------------------
      LOOP:  cpu time   3495.1591: real time   3508.5179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7333179E-05  (-0.5507961E-05)
 number of electron      12.0000000 magnetization      -0.0000087
 augmentation part        0.0008533 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.34546599
  Ewald energy   TEWEN  =       899.55220328
  -Hartree energ DENC   =     -1110.26848235
  -exchange      EXHF   =        26.91440538
  -V(xc)+E(xc)   XCENC  =       -66.73786440
  PAW double counting   =     84153.13874352   -84072.42627825
  entropy T*S    EENTRO =        -0.00391698
  eigenvalues    EBANDS =       -55.41852506
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23885296 eV

  energy without entropy =      -10.23493598  energy(sigma->0) =      -10.23754730
  exchange ACFDT corr.  =        -0.00290475  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   2.7113


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.0551       2 -72.0496       3 -71.9167       4 -71.8495
 
 
 
 E-fermi :   1.0227     XC(G=0):  -3.7259     alpha+bet : -6.3116

 Fermi energy:         1.0227236086

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.4351      1.00000
      2     -12.0629      1.00000
      3      -9.1573      1.00000
      4      -6.5955      1.00000
      5      -3.2057      1.00000
      6       0.5751      1.00297
      7       3.3481     -0.00000
      8       4.3303     -0.00000
      9       5.1401     -0.00000
     10       6.7538      0.00000
     11       6.9539      0.00000
     12      11.4246      0.00000

 k-point     2 :       0.0500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.3609      1.00000
      2     -11.9878      1.00000
      3      -9.0813      1.00000
      4      -6.5185      1.00000
      5      -3.1297      1.00000
      6       0.6491      1.01072
      7       3.4111     -0.00000
      8       4.3926     -0.00000
      9       5.2001     -0.00000
     10       6.8110      0.00000
     11       7.0129      0.00000
     12       9.9845      0.00000

 k-point     3 :       0.0500    0.0500    0.0000
  band No.  band energies     occupation 
      1     -13.3609      1.00000
      2     -11.9878      1.00000
      3      -9.0813      1.00000
      4      -6.5185      1.00000
      5      -3.1297      1.00000
      6       0.6491      1.01072
      7       3.4111     -0.00000
      8       4.3926     -0.00000
      9       5.2001     -0.00000
     10       6.8110      0.00000
     11       7.0129      0.00000
     12       9.9845      0.00000

 k-point     4 :       0.0000    0.0500    0.0000
  band No.  band energies     occupation 
      1     -13.3609      1.00000
      2     -11.9878      1.00000
      3      -9.0813      1.00000
      4      -6.5185      1.00000
      5      -3.1297      1.00000
      6       0.6491      1.01072
      7       3.4111     -0.00000
      8       4.3926     -0.00000
      9       5.2001     -0.00000
     10       6.8110      0.00000
     11       7.0129      0.00000
     12       9.9846      0.00000

 k-point     5 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.1384      1.00000
      2     -11.7626      1.00000
      3      -8.8533      1.00000
      4      -6.2877      1.00000
      5      -2.9019      1.00000
      6       0.8680      0.99238
      7       3.5979     -0.00000
      8       4.5791     -0.00000
      9       5.3777     -0.00000
     10       6.9745      0.00000
     11       7.1850      0.00000
     12      10.5460      0.00000

 k-point     6 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -13.1384      1.00000
      2     -11.7626      1.00000
      3      -8.8533      1.00000
      4      -6.2877      1.00000
      5      -2.9019      1.00000
      6       0.8680      0.99238
      7       3.5979     -0.00000
      8       4.5791     -0.00000
      9       5.3777     -0.00000
     10       6.9745      0.00000
     11       7.1850      0.00000
     12      10.4266      0.00000

 k-point     7 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -13.1384      1.00000
      2     -11.7626      1.00000
      3      -8.8533      1.00000
      4      -6.2877      1.00000
      5      -2.9019      1.00000
      6       0.8680      0.99238
      7       3.5979     -0.00000
      8       4.5791     -0.00000
      9       5.3777     -0.00000
     10       6.9745      0.00000
     11       7.1850      0.00000
     12      10.4497      0.00000

 k-point     8 :       0.1500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.7676      1.00000
      2     -11.3871      1.00000
      3      -8.4731      1.00000
      4      -5.9040      1.00000
      5      -2.5239      1.00000
      6       1.2228     -0.02140
      7       3.8975     -0.00000
      8       4.8865     -0.00000
      9       5.6517     -0.00000
     10       7.0575      0.00000
     11       7.7638      0.00000
     12       9.4878      0.00000

 k-point     9 :       0.1500    0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.7676      1.00000
      2     -11.3871      1.00000
      3      -8.4731      1.00000
      4      -5.9040      1.00000
      5      -2.5239      1.00000
      6       1.2228     -0.02140
      7       3.8975     -0.00000
      8       4.8865     -0.00000
      9       5.6517     -0.00000
     10       7.0565      0.00000
     11       7.7337      0.00000
     12       9.0689      0.00000

 k-point    10 :       0.0000    0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.7676      1.00000
      2     -11.3871      1.00000
      3      -8.4731      1.00000
      4      -5.9040      1.00000
      5      -2.5239      1.00000
      6       1.2228     -0.02140
      7       3.8975     -0.00000
      8       4.8865     -0.00000
      9       5.6517     -0.00000
     10       7.0571      0.00000
     11       7.7338      0.00000
     12       8.8987      0.00000

 k-point    11 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.2486      1.00000
      2     -10.8612      1.00000
      3      -7.9408      1.00000
      4      -5.3687      1.00000
      5      -1.9988      1.00000
      6       1.6964     -0.00001
      7       4.2181     -0.00000
      8       5.2056     -0.00000
      9       5.4487     -0.00000
     10       6.2221     -0.00000
     11       6.7647      0.00000
     12       9.5244      0.00000

 k-point    12 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.2486      1.00000
      2     -10.8612      1.00000
      3      -7.9408      1.00000
      4      -5.3687      1.00000
      5      -1.9988      1.00000
      6       1.6964     -0.00001
      7       4.2181     -0.00000
      8       5.2056     -0.00000
      9       5.4487     -0.00000
     10       6.2221     -0.00000
     11       6.7647      0.00000
     12       9.5249      0.00000

 k-point    13 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.2486      1.00000
      2     -10.8612      1.00000
      3      -7.9408      1.00000
      4      -5.3687      1.00000
      5      -1.9988      1.00000
      6       1.6964     -0.00001
      7       4.2181     -0.00000
      8       5.2056     -0.00000
      9       5.4487     -0.00000
     10       6.2221     -0.00000
     11       6.7647      0.00000
     12       9.5241      0.00000

 k-point    14 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5814      1.00000
      2     -10.1846      1.00000
      3      -7.2561      1.00000
      4      -4.6848      1.00000
      5      -1.3353      1.00000
      6       2.1972     -0.00000
      7       3.2168     -0.00000
      8       4.6702     -0.00000
      9       5.1067     -0.00000
     10       5.9063     -0.00000
     11       6.9818      0.00000
     12       8.8778      0.00000

 k-point    15 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.5814      1.00000
      2     -10.1846      1.00000
      3      -7.2561      1.00000
      4      -4.6848      1.00000
      5      -1.3353      1.00000
      6       2.1972     -0.00000
      7       3.2168     -0.00000
      8       4.6702     -0.00000
      9       5.1067     -0.00000
     10       5.9063     -0.00000
     11       6.9818      0.00000
     12       8.8785      0.00000

 k-point    16 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.5814      1.00000
      2     -10.1846      1.00000
      3      -7.2561      1.00000
      4      -4.6848      1.00000
      5      -1.3353      1.00000
      6       2.1972     -0.00000
      7       3.2168     -0.00000
      8       4.6702     -0.00000
      9       5.1067     -0.00000
     10       5.9063     -0.00000
     11       6.9818      0.00000
     12       8.8778      0.00000

 k-point    17 :       0.3000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7660      1.00000
      2      -9.3566      1.00000
      3      -6.4195      1.00000
      4      -3.8618      1.00000
      5      -0.5807      1.00000
      6       1.1607      0.04885
      7       2.5239     -0.00000
      8       3.3592     -0.00000
      9       5.3502     -0.00000
     10       5.7552     -0.00000
     11       7.1423      0.00000
     12       8.3460      0.00000

 k-point    18 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.7660      1.00000
      2      -9.3566      1.00000
      3      -6.4195      1.00000
      4      -3.8618      1.00000
      5      -0.5807      1.00000
      6       1.1607      0.04884
      7       2.5239     -0.00000
      8       3.3592     -0.00000
      9       5.3502     -0.00000
     10       5.7552     -0.00000
     11       7.1423      0.00000
     12       8.3461      0.00000

 k-point    19 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.7660      1.00000
      2      -9.3566      1.00000
      3      -6.4195      1.00000
      4      -3.8618      1.00000
      5      -0.5807      1.00000
      6       1.1607      0.04885
      7       2.5239     -0.00000
      8       3.3592     -0.00000
      9       5.3502     -0.00000
     10       5.7552     -0.00000
     11       7.1423      0.00000
     12       8.3460      0.00000

 k-point    20 :       0.3500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8023      1.00000
      2      -8.3766      1.00000
      3      -5.4345      1.00000
      4      -2.9489      1.00000
      5      -0.8743      1.00000
      6       0.4014      1.00005
      7       0.9548      0.78133
      8       3.5861     -0.00000
      9       4.0214     -0.00000
     10       5.8777     -0.00000
     11       6.4865      0.00000
     12       7.9282      0.00000

 k-point    21 :       0.3500    0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.8023      1.00000
      2      -8.3766      1.00000
      3      -5.4345      1.00000
      4      -2.9489      1.00000
      5      -0.8743      1.00000
      6       0.4014      1.00005
      7       0.9548      0.78133
      8       3.5861     -0.00000
      9       4.0214     -0.00000
     10       5.8777     -0.00000
     11       6.4865      0.00000
     12       7.9282      0.00000

 k-point    22 :       0.0000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.8023      1.00000
      2      -8.3766      1.00000
      3      -5.4345      1.00000
      4      -2.9489      1.00000
      5      -0.8743      1.00000
      6       0.4014      1.00005
      7       0.9548      0.78132
      8       3.5861     -0.00000
      9       4.0214     -0.00000
     10       5.8777     -0.00000
     11       6.4865      0.00000
     12       7.9282      0.00000

 k-point    23 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6902      1.00000
      2      -7.2445      1.00000
      3      -4.3228      1.00000
      4      -2.8798      1.00000
      5      -1.7786      1.00000
      6      -0.8447      1.00000
      7       1.4740     -0.00332
      8       2.0185     -0.00000
      9       4.1197     -0.00000
     10       5.0770     -0.00000
     11       7.0380      0.00000
     12       7.6279      0.00000

 k-point    24 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.6902      1.00000
      2      -7.2445      1.00000
      3      -4.3228      1.00000
      4      -2.8798      1.00000
      5      -1.7786      1.00000
      6      -0.8446      1.00000
      7       1.4740     -0.00332
      8       2.0185     -0.00000
      9       4.1197     -0.00000
     10       5.0770     -0.00000
     11       7.0380      0.00000
     12       7.6279      0.00000

 k-point    25 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.6902      1.00000
      2      -7.2445      1.00000
      3      -4.3228      1.00000
      4      -2.8798      1.00000
      5      -1.7786      1.00000
      6      -0.8446      1.00000
      7       1.4740     -0.00332
      8       2.0185     -0.00000
      9       4.1197     -0.00000
     10       5.0770     -0.00000
     11       7.0380      0.00000
     12       7.6279      0.00000

 k-point    26 :       0.4500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4323      1.00000
      2      -5.9638      1.00000
      3      -4.4893      1.00000
      4      -3.2301      1.00000
      5      -2.7169      1.00000
      6      -0.3279      1.00000
      7       0.2474      1.00000
      8       2.5502     -0.00000
      9       2.9214     -0.00000
     10       5.5435     -0.00000
     11       6.1183     -0.00000
     12       7.4469      0.00000

 k-point    27 :       0.4500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -7.4323      1.00000
      2      -5.9638      1.00000
      3      -4.4893      1.00000
      4      -3.2301      1.00000
      5      -2.7169      1.00000
      6      -0.3279      1.00000
      7       0.2474      1.00000
      8       2.5502     -0.00000
      9       2.9214     -0.00000
     10       5.5435     -0.00000
     11       6.1183     -0.00000
     12       7.4469      0.00000

 k-point    28 :       0.0000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -7.4323      1.00000
      2      -5.9638      1.00000
      3      -4.4893      1.00000
      4      -3.2301      1.00000
      5      -2.7169      1.00000
      6      -0.3279      1.00000
      7       0.2474      1.00000
      8       2.5502     -0.00000
      9       2.9214     -0.00000
     10       5.5435     -0.00000
     11       6.1183     -0.00000
     12       7.4469      0.00000

 k-point    29 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1593      1.00000
      2      -5.8850      1.00000
      3      -4.6008      1.00000
      4      -4.4745      1.00000
      5      -1.9189      1.00000
      6      -1.0360      1.00000
      7       0.9228      0.87087
      8       1.3442     -0.02337
      9       3.8853     -0.00000
     10       4.4603     -0.00000
     11       6.9742      0.00000
     12       7.3865      0.00000

 k-point    30 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1593      1.00000
      2      -5.8850      1.00000
      3      -4.6008      1.00000
      4      -4.4745      1.00000
      5      -1.9189      1.00000
      6      -1.0360      1.00000
      7       0.9228      0.87086
      8       1.3442     -0.02338
      9       3.8853     -0.00000
     10       4.4603     -0.00000
     11       6.9742      0.00000
     12       7.3865      0.00000

 k-point    31 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1593      1.00000
      2      -5.8850      1.00000
      3      -4.6008      1.00000
      4      -4.4745      1.00000
      5      -1.9189      1.00000
      6      -1.0360      1.00000
      7       0.9228      0.87086
      8       1.3442     -0.02338
      9       3.8853     -0.00000
     10       4.4603     -0.00000
     11       6.9742      0.00000
     12       7.3865      0.00000

 k-point    32 :       0.1000    0.0500    0.0000
  band No.  band energies     occupation 
      1     -13.2125      1.00000
      2     -11.8376      1.00000
      3      -8.9293      1.00000
      4      -6.3646      1.00000
      5      -2.9777      1.00000
      6       0.7955      1.03500
      7       3.5361     -0.00000
      8       4.5171     -0.00000
      9       5.3191     -0.00000
     10       6.9224      0.00000
     11       7.1289      0.00000
     12      10.3629      0.00000

 k-point    33 :       0.0500    0.1000    0.0000
  band No.  band energies     occupation 
      1     -13.2125      1.00000
      2     -11.8376      1.00000
      3      -8.9293      1.00000
      4      -6.3646      1.00000
      5      -2.9777      1.00000
      6       0.7955      1.03500
      7       3.5361     -0.00000
      8       4.5171     -0.00000
      9       5.3191     -0.00000
     10       6.9224      0.00000
     11       7.1289      0.00000
     12      10.3646      0.00000

 k-point    34 :      -0.0500    0.0500    0.0000
  band No.  band energies     occupation 
      1     -13.2125      1.00000
      2     -11.8376      1.00000
      3      -8.9293      1.00000
      4      -6.3646      1.00000
      5      -2.9777      1.00000
      6       0.7955      1.03500
      7       3.5361     -0.00000
      8       4.5171     -0.00000
      9       5.3191     -0.00000
     10       6.9224      0.00000
     11       7.1289      0.00000
     12      10.3634      0.00000

 k-point    35 :       0.1500    0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.9159      1.00000
      2     -11.5373      1.00000
      3      -8.6252      1.00000
      4      -6.0574      1.00000
      5      -2.6748      1.00000
      6       1.0824      0.28449
      7       3.7806     -0.00000
      8       4.7644     -0.00000
      9       5.5494     -0.00000
     10       7.1130      0.00000
     11       7.3445      0.00000
     12       8.9351      0.00000

 k-point    36 :       0.1000    0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.9159      1.00000
      2     -11.5373      1.00000
      3      -8.6252      1.00000
      4      -6.0574      1.00000
      5      -2.6748      1.00000
      6       1.0824      0.28449
      7       3.7806     -0.00000
      8       4.7644     -0.00000
      9       5.5494     -0.00000
     10       7.1130      0.00000
     11       7.3445      0.00000
     12       8.9345      0.00000

 k-point    37 :      -0.0500    0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.9159      1.00000
      2     -11.5373      1.00000
      3      -8.6252      1.00000
      4      -6.0574      1.00000
      5      -2.6748      1.00000
      6       1.0824      0.28449
      7       3.7806     -0.00000
      8       4.7644     -0.00000
      9       5.5494     -0.00000
     10       7.1130      0.00000
     11       7.3445      0.00000
     12       8.9369      0.00000

 k-point    38 :       0.1000   -0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.9159      1.00000
      2     -11.5373      1.00000
      3      -8.6252      1.00000
      4      -6.0574      1.00000
      5      -2.6748      1.00000
      6       1.0824      0.28449
      7       3.7806     -0.00000
      8       4.7644     -0.00000
      9       5.5494     -0.00000
     10       7.1130      0.00000
     11       7.3445      0.00000
     12       8.9353      0.00000

 k-point    39 :      -0.0500   -0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.9159      1.00000
      2     -11.5373      1.00000
      3      -8.6252      1.00000
      4      -6.0574      1.00000
      5      -2.6748      1.00000
      6       1.0824      0.28449
      7       3.7806     -0.00000
      8       4.7644     -0.00000
      9       5.5494     -0.00000
     10       7.1130      0.00000
     11       7.3445      0.00000
     12       8.9361      0.00000

 k-point    40 :      -0.1500   -0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.9159      1.00000
      2     -11.5373      1.00000
      3      -8.6252      1.00000
      4      -6.0574      1.00000
      5      -2.6748      1.00000
      6       1.0824      0.28449
      7       3.7806     -0.00000
      8       4.7644     -0.00000
      9       5.5494     -0.00000
     10       7.1130      0.00000
     11       7.3445      0.00000
     12       8.9355      0.00000

 k-point    41 :       0.2000    0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.4710      1.00000
      2     -11.0867      1.00000
      3      -8.1690      1.00000
      4      -5.5978      1.00000
      5      -2.2231      1.00000
      6       1.4979     -0.00225
      7       4.1184     -0.00000
      8       5.1254     -0.00000
      9       5.7930     -0.00000
     10       6.5298      0.00000
     11       7.5355      0.00000
     12       7.6902      0.00000

 k-point    42 :       0.1500    0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.4710      1.00000
      2     -11.0867      1.00000
      3      -8.1690      1.00000
      4      -5.5978      1.00000
      5      -2.2231      1.00000
      6       1.4979     -0.00225
      7       4.1184     -0.00000
      8       5.1254     -0.00000
      9       5.7930     -0.00000
     10       6.5298      0.00000
     11       7.5355      0.00000
     12       7.6902      0.00000

 k-point    43 :      -0.0500    0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.4710      1.00000
      2     -11.0867      1.00000
      3      -8.1690      1.00000
      4      -5.5978      1.00000
      5      -2.2231      1.00000
      6       1.4979     -0.00225
      7       4.1184     -0.00000
      8       5.1254     -0.00000
      9       5.7930     -0.00000
     10       6.5298      0.00000
     11       7.5355      0.00000
     12       7.6902      0.00000

 k-point    44 :       0.1500   -0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.4710      1.00000
      2     -11.0867      1.00000
      3      -8.1690      1.00000
      4      -5.5978      1.00000
      5      -2.2231      1.00000
      6       1.4979     -0.00225
      7       4.1184     -0.00000
      8       5.1254     -0.00000
      9       5.7930     -0.00000
     10       6.5298      0.00000
     11       7.5355      0.00000
     12       7.6902      0.00000

 k-point    45 :      -0.0500   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.4710      1.00000
      2     -11.0867      1.00000
      3      -8.1690      1.00000
      4      -5.5978      1.00000
      5      -2.2231      1.00000
      6       1.4979     -0.00225
      7       4.1184     -0.00000
      8       5.1254     -0.00000
      9       5.7930     -0.00000
     10       6.5298      0.00000
     11       7.5355      0.00000
     12       7.6902      0.00000

 k-point    46 :      -0.2000   -0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.4710      1.00000
      2     -11.0867      1.00000
      3      -8.1690      1.00000
      4      -5.5978      1.00000
      5      -2.2231      1.00000
      6       1.4979     -0.00225
      7       4.1184     -0.00000
      8       5.1254     -0.00000
      9       5.7930     -0.00000
     10       6.5298      0.00000
     11       7.5355      0.00000
     12       7.6902      0.00000

 k-point    47 :       0.2500    0.0500    0.0000
  band No.  band energies     occupation 
      1     -11.8779      1.00000
      2     -10.4854      1.00000
      3      -7.5604      1.00000
      4      -4.9880      1.00000
      5      -1.6276      1.00000
      6       2.0118     -0.00000
      7       4.0252     -0.00000
      8       4.9239     -0.00000
      9       5.5950     -0.00000
     10       5.8283     -0.00000
     11       6.5036      0.00000
     12       8.1813      0.00000

 k-point    48 :       0.2000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.8779      1.00000
      2     -10.4854      1.00000
      3      -7.5604      1.00000
      4      -4.9880      1.00000
      5      -1.6276      1.00000
      6       2.0118     -0.00000
      7       4.0252     -0.00000
      8       4.9239     -0.00000
      9       5.5950     -0.00000
     10       5.8283     -0.00000
     11       6.5036      0.00000
     12       8.1813      0.00000

 k-point    49 :      -0.0500    0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.8779      1.00000
      2     -10.4854      1.00000
      3      -7.5604      1.00000
      4      -4.9880      1.00000
      5      -1.6276      1.00000
      6       2.0118     -0.00000
      7       4.0252     -0.00000
      8       4.9239     -0.00000
      9       5.5950     -0.00000
     10       5.8283     -0.00000
     11       6.5036      0.00000
     12       8.1813      0.00000

 k-point    50 :       0.2000   -0.0500    0.0000
  band No.  band energies     occupation 
      1     -11.8779      1.00000
      2     -10.4854      1.00000
      3      -7.5604      1.00000
      4      -4.9880      1.00000
      5      -1.6276      1.00000
      6       2.0118     -0.00000
      7       4.0252     -0.00000
      8       4.9239     -0.00000
      9       5.5950     -0.00000
     10       5.8283     -0.00000
     11       6.5036      0.00000
     12       8.1813      0.00000

 k-point    51 :      -0.0500   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.8779      1.00000
      2     -10.4854      1.00000
      3      -7.5604      1.00000
      4      -4.9880      1.00000
      5      -1.6276      1.00000
      6       2.0118     -0.00000
      7       4.0252     -0.00000
      8       4.9239     -0.00000
      9       5.5950     -0.00000
     10       5.8283     -0.00000
     11       6.5036      0.00000
     12       8.1813      0.00000

 k-point    52 :      -0.2500   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.8779      1.00000
      2     -10.4854      1.00000
      3      -7.5604      1.00000
      4      -4.9880      1.00000
      5      -1.6276      1.00000
      6       2.0118     -0.00000
      7       4.0252     -0.00000
      8       4.9239     -0.00000
      9       5.5950     -0.00000
     10       5.8283     -0.00000
     11       6.5036      0.00000
     12       8.1813      0.00000

 k-point    53 :       0.3000    0.0500    0.0000
  band No.  band energies     occupation 
      1     -11.1367      1.00000
      2      -9.7331      1.00000
      3      -6.7997      1.00000
      4      -4.2330      1.00000
      5      -0.9061      1.00000
      6       2.0279     -0.00000
      7       2.8261     -0.00000
      8       3.8446     -0.00000
      9       5.3742     -0.00000
     10       6.2423     -0.00000
     11       6.3938     -0.00000
     12       7.6461      0.00000

 k-point    54 :       0.2500    0.3000    0.0000
  band No.  band energies     occupation 
      1     -11.1367      1.00000
      2      -9.7331      1.00000
      3      -6.7997      1.00000
      4      -4.2330      1.00000
      5      -0.9061      1.00000
      6       2.0279     -0.00000
      7       2.8261     -0.00000
      8       3.8446     -0.00000
      9       5.3742     -0.00000
     10       6.2420     -0.00000
     11       6.3939     -0.00000
     12       7.6409      0.00000

 k-point    55 :      -0.0500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.1367      1.00000
      2      -9.7331      1.00000
      3      -6.7997      1.00000
      4      -4.2330      1.00000
      5      -0.9061      1.00000
      6       2.0279     -0.00000
      7       2.8261     -0.00000
      8       3.8446     -0.00000
      9       5.3742     -0.00000
     10       6.2421     -0.00000
     11       6.3939     -0.00000
     12       7.6365      0.00000

 k-point    56 :       0.2500   -0.0500    0.0000
  band No.  band energies     occupation 
      1     -11.1367      1.00000
      2      -9.7331      1.00000
      3      -6.7997      1.00000
      4      -4.2330      1.00000
      5      -0.9061      1.00000
      6       2.0279     -0.00000
      7       2.8261     -0.00000
      8       3.8446     -0.00000
      9       5.3742     -0.00000
     10       6.2388     -0.00000
     11       6.3948     -0.00000
     12       7.6314      0.00000

 k-point    57 :      -0.0500   -0.3000    0.0000
  band No.  band energies     occupation 
      1     -11.1367      1.00000
      2      -9.7331      1.00000
      3      -6.7997      1.00000
      4      -4.2330      1.00000
      5      -0.9061      1.00000
      6       2.0279     -0.00000
      7       2.8261     -0.00000
      8       3.8446     -0.00000
      9       5.3742     -0.00000
     10       6.2421     -0.00000
     11       6.3938     -0.00000
     12       7.6434      0.00000

 k-point    58 :      -0.3000   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.1367      1.00000
      2      -9.7331      1.00000
      3      -6.7997      1.00000
      4      -4.2330      1.00000
      5      -0.9061      1.00000
      6       2.0279     -0.00000
      7       2.8261     -0.00000
      8       3.8446     -0.00000
      9       5.3742     -0.00000
     10       6.2390     -0.00000
     11       6.3947     -0.00000
     12       7.6521      0.00000

 k-point    59 :       0.3500    0.0500    0.0000
  band No.  band energies     occupation 
      1     -10.2471      1.00000
      2      -8.8291      1.00000
      3      -5.8882      1.00000
      4      -3.3527      1.00000
      5      -0.2991      1.00000
      6       0.4988      1.00063
      7       1.7571     -0.00000
      8       3.6595     -0.00000
      9       4.5270     -0.00000
     10       6.0501     -0.00000
     11       6.5564      0.00000
     12       7.1375      0.00000

 k-point    60 :       0.3000    0.3500    0.0000
  band No.  band energies     occupation 
      1     -10.2471      1.00000
      2      -8.8291      1.00000
      3      -5.8882      1.00000
      4      -3.3527      1.00000
      5      -0.2991      1.00000
      6       0.4988      1.00063
      7       1.7571     -0.00000
      8       3.6595     -0.00000
      9       4.5270     -0.00000
     10       6.0501     -0.00000
     11       6.5564      0.00000
     12       7.1375      0.00000

 k-point    61 :      -0.0500    0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.2471      1.00000
      2      -8.8291      1.00000
      3      -5.8882      1.00000
      4      -3.3527      1.00000
      5      -0.2991      1.00000
      6       0.4988      1.00063
      7       1.7571     -0.00000
      8       3.6595     -0.00000
      9       4.5270     -0.00000
     10       6.0501     -0.00000
     11       6.5564      0.00000
     12       7.1375      0.00000

 k-point    62 :       0.3000   -0.0500    0.0000
  band No.  band energies     occupation 
      1     -10.2471      1.00000
      2      -8.8291      1.00000
      3      -5.8882      1.00000
      4      -3.3527      1.00000
      5      -0.2991      1.00000
      6       0.4988      1.00063
      7       1.7571     -0.00000
      8       3.6595     -0.00000
      9       4.5270     -0.00000
     10       6.0501     -0.00000
     11       6.5564      0.00000
     12       7.1375      0.00000

 k-point    63 :      -0.0500   -0.3500    0.0000
  band No.  band energies     occupation 
      1     -10.2471      1.00000
      2      -8.8291      1.00000
      3      -5.8882      1.00000
      4      -3.3527      1.00000
      5      -0.2991      1.00000
      6       0.4988      1.00063
      7       1.7571     -0.00000
      8       3.6595     -0.00000
      9       4.5270     -0.00000
     10       6.0501     -0.00000
     11       6.5564      0.00000
     12       7.1375      0.00000

 k-point    64 :      -0.3500   -0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.2471      1.00000
      2      -8.8291      1.00000
      3      -5.8882      1.00000
      4      -3.3527      1.00000
      5      -0.2991      1.00000
      6       0.4988      1.00063
      7       1.7571     -0.00000
      8       3.6595     -0.00000
      9       4.5270     -0.00000
     10       6.0501     -0.00000
     11       6.5564      0.00000
     12       7.1375      0.00000

 k-point    65 :       0.4000    0.0500    0.0000
  band No.  band energies     occupation 
      1      -9.2092      1.00000
      2      -7.7729      1.00000
      3      -4.8341      1.00000
      4      -2.5408      1.00000
      5      -1.5288      1.00000
      6      -0.1244      1.00000
      7       1.1641      0.04279
      8       2.7783     -0.00000
      9       4.4059     -0.00000
     10       5.1454     -0.00000
     11       6.4573     -0.00000
     12       7.4919      0.00000

 k-point    66 :       0.3500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.2092      1.00000
      2      -7.7729      1.00000
      3      -4.8341      1.00000
      4      -2.5408      1.00000
      5      -1.5288      1.00000
      6      -0.1244      1.00000
      7       1.1641      0.04278
      8       2.7783     -0.00000
      9       4.4059     -0.00000
     10       5.1454     -0.00000
     11       6.4573     -0.00000
     12       7.4967      0.00000

 k-point    67 :      -0.0500    0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.2092      1.00000
      2      -7.7729      1.00000
      3      -4.8341      1.00000
      4      -2.5408      1.00000
      5      -1.5288      1.00000
      6      -0.1244      1.00000
      7       1.1641      0.04278
      8       2.7783     -0.00000
      9       4.4059     -0.00000
     10       5.1454     -0.00000
     11       6.4573     -0.00000
     12       7.5004      0.00000

 k-point    68 :       0.3500   -0.0500    0.0000
  band No.  band energies     occupation 
      1      -9.2092      1.00000
      2      -7.7729      1.00000
      3      -4.8341      1.00000
      4      -2.5408      1.00000
      5      -1.5288      1.00000
      6      -0.1244      1.00000
      7       1.1641      0.04278
      8       2.7783     -0.00000
      9       4.4059     -0.00000
     10       5.1454     -0.00000
     11       6.4573     -0.00000
     12       7.4979      0.00000

 k-point    69 :      -0.0500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.2092      1.00000
      2      -7.7729      1.00000
      3      -4.8341      1.00000
      4      -2.5408      1.00000
      5      -1.5288      1.00000
      6      -0.1244      1.00000
      7       1.1641      0.04277
      8       2.7783     -0.00000
      9       4.4059     -0.00000
     10       5.1454     -0.00000
     11       6.4573     -0.00000
     12       7.5049      0.00000

 k-point    70 :      -0.4000   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.2092      1.00000
      2      -7.7729      1.00000
      3      -4.8341      1.00000
      4      -2.5408      1.00000
      5      -1.5288      1.00000
      6      -0.1244      1.00000
      7       1.1641      0.04280
      8       2.7783     -0.00000
      9       4.4059     -0.00000
     10       5.1454     -0.00000
     11       6.4565     -0.00000
     12       7.4283      0.00000

 k-point    71 :       0.4500    0.0500    0.0000
  band No.  band energies     occupation 
      1      -8.0236      1.00000
      2      -6.5655      1.00000
      3      -3.8226      1.00000
      4      -3.4289      1.00000
      5      -2.1129      1.00000
      6      -0.7369      1.00000
      7       1.0018      0.59480
      8       2.3164     -0.00000
      9       3.4197     -0.00000
     10       5.5076     -0.00000
     11       6.1525     -0.00000
     12       6.5896      0.00000

 k-point    72 :       0.4000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.0236      1.00000
      2      -6.5655      1.00000
      3      -3.8226      1.00000
      4      -3.4289      1.00000
      5      -2.1129      1.00000
      6      -0.7369      1.00000
      7       1.0018      0.59479
      8       2.3164     -0.00000
      9       3.4197     -0.00000
     10       5.5076     -0.00000
     11       6.1525     -0.00000
     12       6.5896      0.00000

 k-point    73 :      -0.0500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.0236      1.00000
      2      -6.5655      1.00000
      3      -3.8226      1.00000
      4      -3.4289      1.00000
      5      -2.1129      1.00000
      6      -0.7369      1.00000
      7       1.0018      0.59479
      8       2.3164     -0.00000
      9       3.4197     -0.00000
     10       5.5076     -0.00000
     11       6.1525     -0.00000
     12       6.5896      0.00000

 k-point    74 :       0.4000   -0.0500    0.0000
  band No.  band energies     occupation 
      1      -8.0236      1.00000
      2      -6.5655      1.00000
      3      -3.8226      1.00000
      4      -3.4289      1.00000
      5      -2.1129      1.00000
      6      -0.7369      1.00000
      7       1.0018      0.59480
      8       2.3164     -0.00000
      9       3.4197     -0.00000
     10       5.5076     -0.00000
     11       6.1525     -0.00000
     12       6.5896      0.00000

 k-point    75 :      -0.0500   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.0236      1.00000
      2      -6.5655      1.00000
      3      -3.8226      1.00000
      4      -3.4289      1.00000
      5      -2.1129      1.00000
      6      -0.7369      1.00000
      7       1.0018      0.59479
      8       2.3164     -0.00000
      9       3.4197     -0.00000
     10       5.5076     -0.00000
     11       6.1525     -0.00000
     12       6.5896      0.00000

 k-point    76 :      -0.4500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.0236      1.00000
      2      -6.5655      1.00000
      3      -3.8226      1.00000
      4      -3.4289      1.00000
      5      -2.1129      1.00000
      6      -0.7369      1.00000
      7       1.0018      0.59479
      8       2.3164     -0.00000
      9       3.4197     -0.00000
     10       5.5076     -0.00000
     11       6.1525     -0.00000
     12       6.5896      0.00000

 k-point    77 :       0.5000    0.0500    0.0000
  band No.  band energies     occupation 
      1      -6.6983      1.00000
      2      -5.2621      1.00000
      3      -5.1509      1.00000
      4      -3.7388      1.00000
      5      -2.2488      1.00000
      6      -0.5675      1.00000
      7       0.4861      1.00048
      8       1.9171     -0.00000
      9       3.5044     -0.00000
     10       4.9388     -0.00000
     11       6.0813     -0.00000
     12       6.7428      0.00000

 k-point    78 :       0.4500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.6983      1.00000
      2      -5.2621      1.00000
      3      -5.1509      1.00000
      4      -3.7388      1.00000
      5      -2.2488      1.00000
      6      -0.5675      1.00000
      7       0.4861      1.00048
      8       1.9171     -0.00000
      9       3.5044     -0.00000
     10       4.9388     -0.00000
     11       6.0813     -0.00000
     12       6.7428      0.00000

 k-point    79 :      -0.0500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.6983      1.00000
      2      -5.2621      1.00000
      3      -5.1509      1.00000
      4      -3.7388      1.00000
      5      -2.2488      1.00000
      6      -0.5675      1.00000
      7       0.4861      1.00048
      8       1.9171     -0.00000
      9       3.5044     -0.00000
     10       4.9388     -0.00000
     11       6.0813     -0.00000
     12       6.7428      0.00000

 k-point    80 :       0.4500   -0.0500    0.0000
  band No.  band energies     occupation 
      1      -6.6983      1.00000
      2      -5.2621      1.00000
      3      -5.1509      1.00000
      4      -3.7388      1.00000
      5      -2.2488      1.00000
      6      -0.5675      1.00000
      7       0.4861      1.00048
      8       1.9171     -0.00000
      9       3.5044     -0.00000
     10       4.9388     -0.00000
     11       6.0813     -0.00000
     12       6.7428      0.00000

 k-point    81 :      -0.0500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.6983      1.00000
      2      -5.2621      1.00000
      3      -5.1509      1.00000
      4      -3.7388      1.00000
      5      -2.2488      1.00000
      6      -0.5675      1.00000
      7       0.4861      1.00048
      8       1.9171     -0.00000
      9       3.5044     -0.00000
     10       4.9388     -0.00000
     11       6.0813     -0.00000
     12       6.7428      0.00000

 k-point    82 :       0.5000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.6983      1.00000
      2      -5.2621      1.00000
      3      -5.1509      1.00000
      4      -3.7388      1.00000
      5      -2.2488      1.00000
      6      -0.5675      1.00000
      7       0.4861      1.00048
      8       1.9171     -0.00000
      9       3.5044     -0.00000
     10       4.9388     -0.00000
     11       6.0813     -0.00000
     12       6.7428      0.00000

 k-point    83 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.5451      1.00000
      2     -11.1618      1.00000
      3      -8.2450      1.00000
      4      -5.6743      1.00000
      5      -2.2981      1.00000
      6       1.4306     -0.00780
      7       4.0714     -0.00000
      8       5.0692     -0.00000
      9       5.8069     -0.00000
     10       7.1373      0.00000
     11       7.5403      0.00000
     12       8.0233      0.00000

 k-point    84 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.5451      1.00000
      2     -11.1618      1.00000
      3      -8.2450      1.00000
      4      -5.6743      1.00000
      5      -2.2981      1.00000
      6       1.4306     -0.00780
      7       4.0714     -0.00000
      8       5.0692     -0.00000
      9       5.8069     -0.00000
     10       7.1373      0.00000
     11       7.5405      0.00000
     12       8.0244      0.00000

 k-point    85 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.5451      1.00000
      2     -11.1618      1.00000
      3      -8.2450      1.00000
      4      -5.6743      1.00000
      5      -2.2981      1.00000
      6       1.4306     -0.00780
      7       4.0714     -0.00000
      8       5.0692     -0.00000
      9       5.8069     -0.00000
     10       7.1373      0.00000
     11       7.5406      0.00000
     12       8.0254      0.00000

 k-point    86 :       0.2500    0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.0262      1.00000
      2     -10.6358      1.00000
      3      -7.7126      1.00000
      4      -5.1400      1.00000
      5      -1.7750      1.00000
      6       1.8956     -0.00000
      7       4.3750     -0.00000
      8       5.3848     -0.00000
      9       5.6209     -0.00000
     10       6.3126     -0.00000
     11       6.8874      0.00000
     12       7.3171      0.00000

 k-point    87 :       0.1500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -12.0262      1.00000
      2     -10.6358      1.00000
      3      -7.7126      1.00000
      4      -5.1400      1.00000
      5      -1.7750      1.00000
      6       1.8956     -0.00000
      7       4.3750     -0.00000
      8       5.3848     -0.00000
      9       5.6209     -0.00000
     10       6.3126     -0.00000
     11       6.8874      0.00000
     12       7.3171      0.00000

 k-point    88 :      -0.1000    0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.0262      1.00000
      2     -10.6358      1.00000
      3      -7.7126      1.00000
      4      -5.1400      1.00000
      5      -1.7750      1.00000
      6       1.8956     -0.00000
      7       4.3750     -0.00000
      8       5.3848     -0.00000
      9       5.6209     -0.00000
     10       6.3126     -0.00000
     11       6.8874      0.00000
     12       7.3171      0.00000

 k-point    89 :       0.1500   -0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.0262      1.00000
      2     -10.6358      1.00000
      3      -7.7126      1.00000
      4      -5.1400      1.00000
      5      -1.7750      1.00000
      6       1.8956     -0.00000
      7       4.3750     -0.00000
      8       5.3848     -0.00000
      9       5.6209     -0.00000
     10       6.3126     -0.00000
     11       6.8874      0.00000
     12       7.3171      0.00000

 k-point    90 :      -0.1000   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -12.0262      1.00000
      2     -10.6358      1.00000
      3      -7.7126      1.00000
      4      -5.1400      1.00000
      5      -1.7750      1.00000
      6       1.8956     -0.00000
      7       4.3750     -0.00000
      8       5.3848     -0.00000
      9       5.6209     -0.00000
     10       6.3126     -0.00000
     11       6.8874      0.00000
     12       7.3171      0.00000

 k-point    91 :      -0.2500   -0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.0262      1.00000
      2     -10.6358      1.00000
      3      -7.7126      1.00000
      4      -5.1400      1.00000
      5      -1.7750      1.00000
      6       1.8956     -0.00000
      7       4.3750     -0.00000
      8       5.3848     -0.00000
      9       5.6209     -0.00000
     10       6.3126     -0.00000
     11       6.8874      0.00000
     12       7.3171      0.00000

 k-point    92 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.3591      1.00000
      2      -9.9589      1.00000
      3      -7.0280      1.00000
      4      -4.4577      1.00000
      5      -1.1150      1.00000
      6       2.3884     -0.00000
      7       3.4042     -0.00000
      8       4.8397     -0.00000
      9       5.2118     -0.00000
     10       5.9538     -0.00000
     11       6.2506     -0.00000
     12       7.1960      0.00000

 k-point    93 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1     -11.3591      1.00000
      2      -9.9589      1.00000
      3      -7.0280      1.00000
      4      -4.4577      1.00000
      5      -1.1150      1.00000
      6       2.3884     -0.00000
      7       3.4042     -0.00000
      8       4.8397     -0.00000
      9       5.2118     -0.00000
     10       5.9538     -0.00000
     11       6.2507     -0.00000
     12       7.1960      0.00000

 k-point    94 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.3591      1.00000
      2      -9.9589      1.00000
      3      -7.0280      1.00000
      4      -4.4577      1.00000
      5      -1.1150      1.00000
      6       2.3884     -0.00000
      7       3.4042     -0.00000
      8       4.8397     -0.00000
      9       5.2118     -0.00000
     10       5.9538     -0.00000
     11       6.2506     -0.00000
     12       7.1960      0.00000

 k-point    95 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.3591      1.00000
      2      -9.9589      1.00000
      3      -7.0280      1.00000
      4      -4.4577      1.00000
      5      -1.1150      1.00000
      6       2.3884     -0.00000
      7       3.4042     -0.00000
      8       4.8397     -0.00000
      9       5.2118     -0.00000
     10       5.9538     -0.00000
     11       6.2506     -0.00000
     12       7.1960      0.00000

 k-point    96 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1     -11.3591      1.00000
      2      -9.9589      1.00000
      3      -7.0280      1.00000
      4      -4.4577      1.00000
      5      -1.1150      1.00000
      6       2.3884     -0.00000
      7       3.4042     -0.00000
      8       4.8397     -0.00000
      9       5.2118     -0.00000
     10       5.9538     -0.00000
     11       6.2507     -0.00000
     12       7.1960      0.00000

 k-point    97 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.3591      1.00000
      2      -9.9589      1.00000
      3      -7.0280      1.00000
      4      -4.4577      1.00000
      5      -1.1150      1.00000
      6       2.3884     -0.00000
      7       3.4042     -0.00000
      8       4.8397     -0.00000
      9       5.2118     -0.00000
     10       5.9538     -0.00000
     11       6.2506     -0.00000
     12       7.1960      0.00000

 k-point    98 :       0.3500    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5437      1.00000
      2      -9.1306      1.00000
      3      -6.1918      1.00000
      4      -3.6378      1.00000
      5      -0.3663      1.00000
      6       1.3679     -0.01803
      7       2.7245     -0.00000
      8       3.5149     -0.00000
      9       5.1664     -0.00000
     10       5.6017     -0.00000
     11       6.1071     -0.00000
     12       6.8665      0.00000

 k-point    99 :       0.2500    0.3500    0.0000
  band No.  band energies     occupation 
      1     -10.5437      1.00000
      2      -9.1306      1.00000
      3      -6.1918      1.00000
      4      -3.6378      1.00000
      5      -0.3663      1.00000
      6       1.3679     -0.01802
      7       2.7245     -0.00000
      8       3.5149     -0.00000
      9       5.1664     -0.00000
     10       5.6017     -0.00000
     11       6.1071     -0.00000
     12       6.8665      0.00000

 k-point   100 :      -0.1000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.5437      1.00000
      2      -9.1306      1.00000
      3      -6.1918      1.00000
      4      -3.6378      1.00000
      5      -0.3663      1.00000
      6       1.3679     -0.01802
      7       2.7245     -0.00000
      8       3.5149     -0.00000
      9       5.1664     -0.00000
     10       5.6017     -0.00000
     11       6.1071     -0.00000
     12       6.8665      0.00000

 k-point   101 :       0.2500   -0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5437      1.00000
      2      -9.1306      1.00000
      3      -6.1918      1.00000
      4      -3.6378      1.00000
      5      -0.3663      1.00000
      6       1.3679     -0.01803
      7       2.7245     -0.00000
      8       3.5149     -0.00000
      9       5.1664     -0.00000
     10       5.6017     -0.00000
     11       6.1071     -0.00000
     12       6.8665      0.00000

 k-point   102 :      -0.1000   -0.3500    0.0000
  band No.  band energies     occupation 
      1     -10.5437      1.00000
      2      -9.1306      1.00000
      3      -6.1918      1.00000
      4      -3.6378      1.00000
      5      -0.3663      1.00000
      6       1.3679     -0.01802
      7       2.7245     -0.00000
      8       3.5149     -0.00000
      9       5.1664     -0.00000
     10       5.6017     -0.00000
     11       6.1071     -0.00000
     12       6.8665      0.00000

 k-point   103 :      -0.3500   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.5437      1.00000
      2      -9.1306      1.00000
      3      -6.1918      1.00000
      4      -3.6378      1.00000
      5      -0.3663      1.00000
      6       1.3679     -0.01802
      7       2.7245     -0.00000
      8       3.5149     -0.00000
      9       5.1664     -0.00000
     10       5.6017     -0.00000
     11       6.1071     -0.00000
     12       6.8665      0.00000

 k-point   104 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.5800      1.00000
      2      -8.1503      1.00000
      3      -5.2079      1.00000
      4      -2.7312      1.00000
      5      -0.6596      1.00000
      6       0.6127      1.00659
      7       1.1629      0.04580
      8       3.7337     -0.00000
      9       4.0968     -0.00000
     10       4.9690     -0.00000
     11       5.9948     -0.00000
     12       6.6967      0.00000

 k-point   105 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.5800      1.00000
      2      -8.1503      1.00000
      3      -5.2079      1.00000
      4      -2.7312      1.00000
      5      -0.6596      1.00000
      6       0.6127      1.00659
      7       1.1629      0.04580
      8       3.7337     -0.00000
      9       4.0968     -0.00000
     10       4.9690     -0.00000
     11       5.9948     -0.00000
     12       6.6967      0.00000

 k-point   106 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.5800      1.00000
      2      -8.1503      1.00000
      3      -5.2079      1.00000
      4      -2.7312      1.00000
      5      -0.6596      1.00000
      6       0.6127      1.00659
      7       1.1629      0.04580
      8       3.7337     -0.00000
      9       4.0968     -0.00000
     10       4.9690     -0.00000
     11       5.9948     -0.00000
     12       6.6967      0.00000

 k-point   107 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.5800      1.00000
      2      -8.1503      1.00000
      3      -5.2079      1.00000
      4      -2.7312      1.00000
      5      -0.6596      1.00000
      6       0.6127      1.00659
      7       1.1629      0.04580
      8       3.7337     -0.00000
      9       4.0968     -0.00000
     10       4.9690     -0.00000
     11       5.9948     -0.00000
     12       6.6967      0.00000

 k-point   108 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.5800      1.00000
      2      -8.1503      1.00000
      3      -5.2079      1.00000
      4      -2.7312      1.00000
      5      -0.6596      1.00000
      6       0.6127      1.00659
      7       1.1629      0.04580
      8       3.7337     -0.00000
      9       4.0968     -0.00000
     10       4.9690     -0.00000
     11       5.9948     -0.00000
     12       6.6967      0.00000

 k-point   109 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.5800      1.00000
      2      -8.1503      1.00000
      3      -5.2079      1.00000
      4      -2.7312      1.00000
      5      -0.6596      1.00000
      6       0.6127      1.00659
      7       1.1629      0.04580
      8       3.7337     -0.00000
      9       4.0968     -0.00000
     10       4.9690     -0.00000
     11       5.9948     -0.00000
     12       6.6967      0.00000

 k-point   110 :       0.4500    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.4681      1.00000
      2      -7.0181      1.00000
      3      -4.0994      1.00000
      4      -2.6658      1.00000
      5      -1.5606      1.00000
      6      -0.6249      1.00000
      7       1.6541     -0.00004
      8       2.2178     -0.00000
      9       4.0047     -0.00000
     10       4.8557     -0.00000
     11       5.2943     -0.00000
     12       6.3525     -0.00000

 k-point   111 :       0.3500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.4681      1.00000
      2      -7.0181      1.00000
      3      -4.0994      1.00000
      4      -2.6658      1.00000
      5      -1.5606      1.00000
      6      -0.6249      1.00000
      7       1.6541     -0.00004
      8       2.2178     -0.00000
      9       4.0047     -0.00000
     10       4.8557     -0.00000
     11       5.2943     -0.00000
     12       6.3525     -0.00000

 k-point   112 :      -0.1000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -8.4681      1.00000
      2      -7.0181      1.00000
      3      -4.0994      1.00000
      4      -2.6658      1.00000
      5      -1.5606      1.00000
      6      -0.6249      1.00000
      7       1.6541     -0.00004
      8       2.2178     -0.00000
      9       4.0047     -0.00000
     10       4.8557     -0.00000
     11       5.2943     -0.00000
     12       6.3525     -0.00000

 k-point   113 :       0.3500   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.4681      1.00000
      2      -7.0181      1.00000
      3      -4.0994      1.00000
      4      -2.6658      1.00000
      5      -1.5606      1.00000
      6      -0.6249      1.00000
      7       1.6541     -0.00004
      8       2.2178     -0.00000
      9       4.0047     -0.00000
     10       4.8557     -0.00000
     11       5.2943     -0.00000
     12       6.3525     -0.00000

 k-point   114 :      -0.1000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.4681      1.00000
      2      -7.0181      1.00000
      3      -4.0994      1.00000
      4      -2.6658      1.00000
      5      -1.5606      1.00000
      6      -0.6249      1.00000
      7       1.6541     -0.00004
      8       2.2178     -0.00000
      9       4.0047     -0.00000
     10       4.8557     -0.00000
     11       5.2943     -0.00000
     12       6.3525     -0.00000

 k-point   115 :      -0.4500   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -8.4681      1.00000
      2      -7.0181      1.00000
      3      -4.0994      1.00000
      4      -2.6658      1.00000
      5      -1.5606      1.00000
      6      -0.6249      1.00000
      7       1.6541     -0.00004
      8       2.2178     -0.00000
      9       4.0047     -0.00000
     10       4.8557     -0.00000
     11       5.2943     -0.00000
     12       6.3525     -0.00000

 k-point   116 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.2105      1.00000
      2      -5.7375      1.00000
      3      -4.2720      1.00000
      4      -3.0097      1.00000
      5      -2.4914      1.00000
      6      -0.1180      1.00000
      7       0.4400      1.00014
      8       2.6610     -0.00000
      9       3.0852     -0.00000
     10       4.5506     -0.00000
     11       5.6051     -0.00000
     12       5.9988     -0.00000

 k-point   117 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.2105      1.00000
      2      -5.7375      1.00000
      3      -4.2720      1.00000
      4      -3.0097      1.00000
      5      -2.4914      1.00000
      6      -0.1180      1.00000
      7       0.4400      1.00014
      8       2.6610     -0.00000
      9       3.0852     -0.00000
     10       4.5506     -0.00000
     11       5.6051     -0.00000
     12       5.9988     -0.00000

 k-point   118 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2105      1.00000
      2      -5.7375      1.00000
      3      -4.2720      1.00000
      4      -3.0097      1.00000
      5      -2.4914      1.00000
      6      -0.1180      1.00000
      7       0.4400      1.00014
      8       2.6610     -0.00000
      9       3.0852     -0.00000
     10       4.5506     -0.00000
     11       5.6051     -0.00000
     12       5.9988     -0.00000

 k-point   119 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.2105      1.00000
      2      -5.7375      1.00000
      3      -4.2720      1.00000
      4      -3.0097      1.00000
      5      -2.4914      1.00000
      6      -0.1180      1.00000
      7       0.4400      1.00014
      8       2.6610     -0.00000
      9       3.0852     -0.00000
     10       4.5506     -0.00000
     11       5.6051     -0.00000
     12       5.9988     -0.00000

 k-point   120 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.2105      1.00000
      2      -5.7375      1.00000
      3      -4.2720      1.00000
      4      -3.0097      1.00000
      5      -2.4914      1.00000
      6      -0.1180      1.00000
      7       0.4400      1.00014
      8       2.6610     -0.00000
      9       3.0852     -0.00000
     10       4.5506     -0.00000
     11       5.6051     -0.00000
     12       5.9988     -0.00000

 k-point   121 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2105      1.00000
      2      -5.7375      1.00000
      3      -4.2720      1.00000
      4      -3.0097      1.00000
      5      -2.4914      1.00000
      6      -0.1180      1.00000
      7       0.4400      1.00014
      8       2.6610     -0.00000
      9       3.0852     -0.00000
     10       4.5506     -0.00000
     11       5.6051     -0.00000
     12       5.9988     -0.00000

 k-point   122 :      -0.4500    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.9378      1.00000
      2      -5.6650      1.00000
      3      -4.3733      1.00000
      4      -4.2525      1.00000
      5      -1.7019      1.00000
      6      -0.8163      1.00000
      7       1.0799      0.27089
      8       1.5251     -0.00117
      9       3.8765     -0.00000
     10       4.5904     -0.00000
     11       4.7227     -0.00000
     12       5.8846     -0.00000

 k-point   123 :       0.4500   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.9378      1.00000
      2      -5.6650      1.00000
      3      -4.3733      1.00000
      4      -4.2525      1.00000
      5      -1.7019      1.00000
      6      -0.8163      1.00000
      7       1.0799      0.27088
      8       1.5251     -0.00117
      9       3.8765     -0.00000
     10       4.5904     -0.00000
     11       4.7227     -0.00000
     12       5.8846     -0.00000

 k-point   124 :      -0.1000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.9378      1.00000
      2      -5.6650      1.00000
      3      -4.3733      1.00000
      4      -4.2525      1.00000
      5      -1.7019      1.00000
      6      -0.8163      1.00000
      7       1.0799      0.27088
      8       1.5251     -0.00117
      9       3.8765     -0.00000
     10       4.5904     -0.00000
     11       4.7227     -0.00000
     12       5.8846     -0.00000

 k-point   125 :       0.3000    0.1500    0.0000
  band No.  band energies     occupation 
      1     -11.4332      1.00000
      2     -10.0342      1.00000
      3      -7.1041      1.00000
      4      -4.5329      1.00000
      5      -1.1859      1.00000
      6       2.3820     -0.00000
      7       4.2028     -0.00000
      8       4.7831     -0.00000
      9       5.4012     -0.00000
     10       5.9364     -0.00000
     11       6.1417     -0.00000
     12       6.2582     -0.00000

 k-point   126 :       0.1500    0.3000    0.0000
  band No.  band energies     occupation 
      1     -11.4332      1.00000
      2     -10.0342      1.00000
      3      -7.1041      1.00000
      4      -4.5329      1.00000
      5      -1.1859      1.00000
      6       2.3820     -0.00000
      7       4.2028     -0.00000
      8       4.7831     -0.00000
      9       5.4012     -0.00000
     10       5.9364     -0.00000
     11       6.1417     -0.00000
     12       6.2582     -0.00000

 k-point   127 :      -0.1500    0.1500    0.0000
  band No.  band energies     occupation 
      1     -11.4332      1.00000
      2     -10.0342      1.00000
      3      -7.1041      1.00000
      4      -4.5329      1.00000
      5      -1.1859      1.00000
      6       2.3820     -0.00000
      7       4.2028     -0.00000
      8       4.7831     -0.00000
      9       5.4012     -0.00000
     10       5.9364     -0.00000
     11       6.1417     -0.00000
     12       6.2582     -0.00000

 k-point   128 :       0.3500    0.1500    0.0000
  band No.  band energies     occupation 
      1     -10.6920      1.00000
      2      -9.2814      1.00000
      3      -6.3438      1.00000
      4      -3.7831      1.00000
      5      -0.4760      1.00000
      6       2.4200     -0.00000
      7       3.1180     -0.00000
      8       3.9491     -0.00000
      9       4.2992     -0.00000
     10       5.4323     -0.00000
     11       5.8883     -0.00000
     12       6.7984      0.00000

 k-point   129 :       0.2000    0.3500    0.0000
  band No.  band energies     occupation 
      1     -10.6920      1.00000
      2      -9.2814      1.00000
      3      -6.3438      1.00000
      4      -3.7831      1.00000
      5      -0.4760      1.00000
      6       2.4200     -0.00000
      7       3.1180     -0.00000
      8       3.9491     -0.00000
      9       4.2992     -0.00000
     10       5.4323     -0.00000
     11       5.8883     -0.00000
     12       6.7984      0.00000

 k-point   130 :      -0.1500    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.6920      1.00000
      2      -9.2814      1.00000
      3      -6.3438      1.00000
      4      -3.7831      1.00000
      5      -0.4760      1.00000
      6       2.4200     -0.00000
      7       3.1180     -0.00000
      8       3.9491     -0.00000
      9       4.2992     -0.00000
     10       5.4323     -0.00000
     11       5.8883     -0.00000
     12       6.7984      0.00000

 k-point   131 :       0.2000   -0.1500    0.0000
  band No.  band energies     occupation 
      1     -10.6920      1.00000
      2      -9.2814      1.00000
      3      -6.3438      1.00000
      4      -3.7831      1.00000
      5      -0.4760      1.00000
      6       2.4200     -0.00000
      7       3.1180     -0.00000
      8       3.9491     -0.00000
      9       4.2992     -0.00000
     10       5.4323     -0.00000
     11       5.8883     -0.00000
     12       6.7984      0.00000

 k-point   132 :      -0.1500   -0.3500    0.0000
  band No.  band energies     occupation 
      1     -10.6920      1.00000
      2      -9.2814      1.00000
      3      -6.3438      1.00000
      4      -3.7831      1.00000
      5      -0.4760      1.00000
      6       2.4200     -0.00000
      7       3.1180     -0.00000
      8       3.9491     -0.00000
      9       4.2992     -0.00000
     10       5.4323     -0.00000
     11       5.8883     -0.00000
     12       6.7984      0.00000

 k-point   133 :      -0.3500   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.6920      1.00000
      2      -9.2814      1.00000
      3      -6.3438      1.00000
      4      -3.7831      1.00000
      5      -0.4760      1.00000
      6       2.4200     -0.00000
      7       3.1180     -0.00000
      8       3.9491     -0.00000
      9       4.2992     -0.00000
     10       5.4323     -0.00000
     11       5.8883     -0.00000
     12       6.7984      0.00000

 k-point   134 :       0.4000    0.1500    0.0000
  band No.  band energies     occupation 
      1      -9.8025      1.00000
      2      -8.3768      1.00000
      3      -5.4339      1.00000
      4      -2.9130      1.00000
      5       0.1140      1.00000
      6       0.9161      0.89446
      7       2.1676     -0.00000
      8       3.2429     -0.00000
      9       4.1312     -0.00000
     10       4.7034     -0.00000
     11       5.2879     -0.00000
     12       6.5622      0.00000

 k-point   135 :       0.2500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.8025      1.00000
      2      -8.3768      1.00000
      3      -5.4339      1.00000
      4      -2.9130      1.00000
      5       0.1140      1.00000
      6       0.9161      0.89445
      7       2.1676     -0.00000
      8       3.2429     -0.00000
      9       4.1312     -0.00000
     10       4.7034     -0.00000
     11       5.2879     -0.00000
     12       6.5622      0.00000

 k-point   136 :      -0.1500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.8025      1.00000
      2      -8.3768      1.00000
      3      -5.4339      1.00000
      4      -2.9130      1.00000
      5       0.1140      1.00000
      6       0.9161      0.89445
      7       2.1676     -0.00000
      8       3.2429     -0.00000
      9       4.1312     -0.00000
     10       4.7034     -0.00000
     11       5.2879     -0.00000
     12       6.5622      0.00000

 k-point   137 :       0.2500   -0.1500    0.0000
  band No.  band energies     occupation 
      1      -9.8025      1.00000
      2      -8.3768      1.00000
      3      -5.4339      1.00000
      4      -2.9130      1.00000
      5       0.1140      1.00000
      6       0.9161      0.89446
      7       2.1676     -0.00000
      8       3.2429     -0.00000
      9       4.1312     -0.00000
     10       4.7034     -0.00000
     11       5.2879     -0.00000
     12       6.5622      0.00000

 k-point   138 :      -0.1500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.8025      1.00000
      2      -8.3768      1.00000
      3      -5.4339      1.00000
      4      -2.9130      1.00000
      5       0.1140      1.00000
      6       0.9161      0.89445
      7       2.1676     -0.00000
      8       3.2429     -0.00000
      9       4.1312     -0.00000
     10       4.7034     -0.00000
     11       5.2879     -0.00000
     12       6.5622      0.00000

 k-point   139 :      -0.4000   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.8025      1.00000
      2      -8.3768      1.00000
      3      -5.4339      1.00000
      4      -2.9130      1.00000
      5       0.1140      1.00000
      6       0.9161      0.89445
      7       2.1676     -0.00000
      8       3.2429     -0.00000
      9       4.1312     -0.00000
     10       4.7034     -0.00000
     11       5.2879     -0.00000
     12       6.5622      0.00000

 k-point   140 :       0.4500    0.1500    0.0000
  band No.  band energies     occupation 
      1      -8.7647      1.00000
      2      -7.3201      1.00000
      3      -4.3837      1.00000
      4      -2.1217      1.00000
      5      -1.0914      1.00000
      6       0.3049      1.00000
      7       1.5157     -0.00143
      8       2.8526     -0.00000
      9       3.2765     -0.00000
     10       4.3683     -0.00000
     11       5.0580     -0.00000
     12       5.8945     -0.00000

 k-point   141 :       0.3000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.7647      1.00000
      2      -7.3201      1.00000
      3      -4.3837      1.00000
      4      -2.1217      1.00000
      5      -1.0914      1.00000
      6       0.3049      1.00000
      7       1.5157     -0.00143
      8       2.8526     -0.00000
      9       3.2765     -0.00000
     10       4.3683     -0.00000
     11       5.0580     -0.00000
     12       5.8945     -0.00000

 k-point   142 :      -0.1500    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7647      1.00000
      2      -7.3201      1.00000
      3      -4.3837      1.00000
      4      -2.1217      1.00000
      5      -1.0914      1.00000
      6       0.3049      1.00000
      7       1.5157     -0.00143
      8       2.8526     -0.00000
      9       3.2765     -0.00000
     10       4.3683     -0.00000
     11       5.0580     -0.00000
     12       5.8945     -0.00000

 k-point   143 :       0.3000   -0.1500    0.0000
  band No.  band energies     occupation 
      1      -8.7647      1.00000
      2      -7.3201      1.00000
      3      -4.3837      1.00000
      4      -2.1217      1.00000
      5      -1.0914      1.00000
      6       0.3049      1.00000
      7       1.5157     -0.00143
      8       2.8526     -0.00000
      9       3.2765     -0.00000
     10       4.3683     -0.00000
     11       5.0580     -0.00000
     12       5.8945     -0.00000

 k-point   144 :      -0.1500   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.7647      1.00000
      2      -7.3201      1.00000
      3      -4.3837      1.00000
      4      -2.1217      1.00000
      5      -1.0914      1.00000
      6       0.3049      1.00000
      7       1.5157     -0.00143
      8       2.8526     -0.00000
      9       3.2765     -0.00000
     10       4.3683     -0.00000
     11       5.0580     -0.00000
     12       5.8945     -0.00000

 k-point   145 :      -0.4500   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7647      1.00000
      2      -7.3201      1.00000
      3      -4.3837      1.00000
      4      -2.1217      1.00000
      5      -1.0914      1.00000
      6       0.3049      1.00000
      7       1.5157     -0.00143
      8       2.8526     -0.00000
      9       3.2765     -0.00000
     10       4.3683     -0.00000
     11       5.0580     -0.00000
     12       5.8945     -0.00000

 k-point   146 :       0.5000    0.1500    0.0000
  band No.  band energies     occupation 
      1      -7.5795      1.00000
      2      -6.1128      1.00000
      3      -3.3940      1.00000
      4      -2.9805      1.00000
      5      -1.6737      1.00000
      6      -0.3298      1.00000
      7       1.3350     -0.02532
      8       2.4196     -0.00000
      9       2.9515     -0.00000
     10       3.8609     -0.00000
     11       4.5420     -0.00000
     12       6.1053     -0.00000

 k-point   147 :       0.3500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.5795      1.00000
      2      -6.1128      1.00000
      3      -3.3940      1.00000
      4      -2.9805      1.00000
      5      -1.6737      1.00000
      6      -0.3298      1.00000
      7       1.3350     -0.02532
      8       2.4196     -0.00000
      9       2.9515     -0.00000
     10       3.8609     -0.00000
     11       4.5420     -0.00000
     12       6.1053     -0.00000

 k-point   148 :      -0.1500    0.3500    0.0000
  band No.  band energies     occupation 
      1      -7.5795      1.00000
      2      -6.1128      1.00000
      3      -3.3940      1.00000
      4      -2.9805      1.00000
      5      -1.6737      1.00000
      6      -0.3298      1.00000
      7       1.3350     -0.02532
      8       2.4196     -0.00000
      9       2.9515     -0.00000
     10       3.8609     -0.00000
     11       4.5420     -0.00000
     12       6.1053     -0.00000

 k-point   149 :       0.3500   -0.1500    0.0000
  band No.  band energies     occupation 
      1      -7.5795      1.00000
      2      -6.1128      1.00000
      3      -3.3940      1.00000
      4      -2.9805      1.00000
      5      -1.6737      1.00000
      6      -0.3298      1.00000
      7       1.3350     -0.02532
      8       2.4196     -0.00000
      9       2.9515     -0.00000
     10       3.8609     -0.00000
     11       4.5420     -0.00000
     12       6.1053     -0.00000

 k-point   150 :      -0.1500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.5795      1.00000
      2      -6.1128      1.00000
      3      -3.3940      1.00000
      4      -2.9805      1.00000
      5      -1.6737      1.00000
      6      -0.3298      1.00000
      7       1.3350     -0.02532
      8       2.4196     -0.00000
      9       2.9515     -0.00000
     10       3.8609     -0.00000
     11       4.5420     -0.00000
     12       6.1053     -0.00000

 k-point   151 :       0.5000   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -7.5795      1.00000
      2      -6.1128      1.00000
      3      -3.3940      1.00000
      4      -2.9805      1.00000
      5      -1.6737      1.00000
      6      -0.3298      1.00000
      7       1.3350     -0.02532
      8       2.4196     -0.00000
      9       2.9515     -0.00000
     10       3.8609     -0.00000
     11       4.5420     -0.00000
     12       6.1053     -0.00000

 k-point   152 :      -0.4500    0.1500    0.0000
  band No.  band energies     occupation 
      1      -6.2555      1.00000
      2      -4.8160      1.00000
      3      -4.7071      1.00000
      4      -3.2935      1.00000
      5      -1.8104      1.00000
      6      -0.1408      1.00000
      7       0.7722      1.03528
      8       2.0093     -0.00000
      9       2.9521     -0.00000
     10       3.9551     -0.00000
     11       4.3230     -0.00000
     12       5.4187     -0.00000

 k-point   153 :       0.4000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.2555      1.00000
      2      -4.8160      1.00000
      3      -4.7071      1.00000
      4      -3.2935      1.00000
      5      -1.8104      1.00000
      6      -0.1408      1.00000
      7       0.7722      1.03528
      8       2.0093     -0.00000
      9       2.9521     -0.00000
     10       3.9551     -0.00000
     11       4.3230     -0.00000
     12       5.4187     -0.00000

 k-point   154 :      -0.1500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.2555      1.00000
      2      -4.8160      1.00000
      3      -4.7071      1.00000
      4      -3.2935      1.00000
      5      -1.8104      1.00000
      6      -0.1408      1.00000
      7       0.7722      1.03528
      8       2.0093     -0.00000
      9       2.9521     -0.00000
     10       3.9551     -0.00000
     11       4.3230     -0.00000
     12       5.4187     -0.00000

 k-point   155 :       0.4000   -0.1500    0.0000
  band No.  band energies     occupation 
      1      -6.2555      1.00000
      2      -4.8160      1.00000
      3      -4.7071      1.00000
      4      -3.2935      1.00000
      5      -1.8104      1.00000
      6      -0.1408      1.00000
      7       0.7722      1.03528
      8       2.0093     -0.00000
      9       2.9521     -0.00000
     10       3.9551     -0.00000
     11       4.3230     -0.00000
     12       5.4187     -0.00000

 k-point   156 :      -0.1500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.2555      1.00000
      2      -4.8160      1.00000
      3      -4.7071      1.00000
      4      -3.2935      1.00000
      5      -1.8104      1.00000
      6      -0.1408      1.00000
      7       0.7722      1.03528
      8       2.0093     -0.00000
      9       2.9521     -0.00000
     10       3.9551     -0.00000
     11       4.3230     -0.00000
     12       5.4187     -0.00000

 k-point   157 :       0.4500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.2555      1.00000
      2      -4.8160      1.00000
      3      -4.7071      1.00000
      4      -3.2935      1.00000
      5      -1.8104      1.00000
      6      -0.1408      1.00000
      7       0.7722      1.03528
      8       2.0093     -0.00000
      9       2.9521     -0.00000
     10       3.9551     -0.00000
     11       4.3230     -0.00000
     12       5.4187     -0.00000

 k-point   158 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.8767      1.00000
      2      -8.4523      1.00000
      3      -5.5095      1.00000
      4      -2.9783      1.00000
      5       0.2231      1.00000
      6       1.9053     -0.00000
      7       2.0549     -0.00000
      8       3.2722     -0.00000
      9       3.4739     -0.00000
     10       4.3343     -0.00000
     11       5.9198     -0.00000
     12       6.3513     -0.00000

 k-point   159 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.8767      1.00000
      2      -8.4523      1.00000
      3      -5.5095      1.00000
      4      -2.9783      1.00000
      5       0.2231      1.00000
      6       1.9053     -0.00000
      7       2.0549     -0.00000
      8       3.2722     -0.00000
      9       3.4739     -0.00000
     10       4.3343     -0.00000
     11       5.9198     -0.00000
     12       6.3513     -0.00000

 k-point   160 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.8767      1.00000
      2      -8.4523      1.00000
      3      -5.5095      1.00000
      4      -2.9783      1.00000
      5       0.2231      1.00000
      6       1.9053     -0.00000
      7       2.0549     -0.00000
      8       3.2722     -0.00000
      9       3.4739     -0.00000
     10       4.3343     -0.00000
     11       5.9198     -0.00000
     12       6.3513     -0.00000

 k-point   161 :       0.4500    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.9130      1.00000
      2      -7.4712      1.00000
      3      -4.5304      1.00000
      4      -2.1022      1.00000
      5      -0.0366      1.00000
      6       1.0333      0.46337
      7       1.5607     -0.00050
      8       1.9174     -0.00000
      9       2.9621     -0.00000
     10       4.3723     -0.00000
     11       4.9730     -0.00000
     12       5.8850     -0.00000

 k-point   162 :       0.2500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.9130      1.00000
      2      -7.4712      1.00000
      3      -4.5304      1.00000
      4      -2.1022      1.00000
      5      -0.0366      1.00000
      6       1.0333      0.46336
      7       1.5607     -0.00050
      8       1.9174     -0.00000
      9       2.9621     -0.00000
     10       4.3723     -0.00000
     11       4.9730     -0.00000
     12       5.8850     -0.00000

 k-point   163 :      -0.2000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9130      1.00000
      2      -7.4712      1.00000
      3      -4.5304      1.00000
      4      -2.1022      1.00000
      5      -0.0366      1.00000
      6       1.0333      0.46334
      7       1.5607     -0.00050
      8       1.9174     -0.00000
      9       2.9621     -0.00000
     10       4.3723     -0.00000
     11       4.9730     -0.00000
     12       5.8850     -0.00000

 k-point   164 :       0.2500   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.9130      1.00000
      2      -7.4712      1.00000
      3      -4.5304      1.00000
      4      -2.1022      1.00000
      5      -0.0366      1.00000
      6       1.0333      0.46336
      7       1.5607     -0.00050
      8       1.9174     -0.00000
      9       2.9621     -0.00000
     10       4.3723     -0.00000
     11       4.9730     -0.00000
     12       5.8850     -0.00000

 k-point   165 :      -0.2000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.9130      1.00000
      2      -7.4712      1.00000
      3      -4.5304      1.00000
      4      -2.1022      1.00000
      5      -0.0366      1.00000
      6       1.0333      0.46336
      7       1.5607     -0.00050
      8       1.9174     -0.00000
      9       2.9621     -0.00000
     10       4.3723     -0.00000
     11       4.9730     -0.00000
     12       5.8850     -0.00000

 k-point   166 :      -0.4500   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9130      1.00000
      2      -7.4712      1.00000
      3      -4.5304      1.00000
      4      -2.1022      1.00000
      5      -0.0366      1.00000
      6       1.0333      0.46334
      7       1.5607     -0.00050
      8       1.9174     -0.00000
      9       2.9621     -0.00000
     10       4.3723     -0.00000
     11       4.9730     -0.00000
     12       5.8850     -0.00000

 k-point   167 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.8016      1.00000
      2      -6.3388      1.00000
      3      -3.4348      1.00000
      4      -2.0324      1.00000
      5      -0.9437      1.00000
      6      -0.0247      1.00000
      7       1.0264      0.49279
      8       2.2026     -0.00000
      9       2.7780     -0.00000
     10       3.0027     -0.00000
     11       5.0394     -0.00000
     12       5.6275     -0.00000

 k-point   168 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.8016      1.00000
      2      -6.3388      1.00000
      3      -3.4348      1.00000
      4      -2.0324      1.00000
      5      -0.9437      1.00000
      6      -0.0247      1.00000
      7       1.0264      0.49278
      8       2.2026     -0.00000
      9       2.7780     -0.00000
     10       3.0027     -0.00000
     11       5.0394     -0.00000
     12       5.6275     -0.00000

 k-point   169 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.8016      1.00000
      2      -6.3388      1.00000
      3      -3.4348      1.00000
      4      -2.0324      1.00000
      5      -0.9437      1.00000
      6      -0.0247      1.00000
      7       1.0264      0.49278
      8       2.2026     -0.00000
      9       2.7780     -0.00000
     10       3.0027     -0.00000
     11       5.0394     -0.00000
     12       5.6275     -0.00000

 k-point   170 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.8016      1.00000
      2      -6.3388      1.00000
      3      -3.4348      1.00000
      4      -2.0324      1.00000
      5      -0.9437      1.00000
      6      -0.0247      1.00000
      7       1.0264      0.49278
      8       2.2026     -0.00000
      9       2.7780     -0.00000
     10       3.0027     -0.00000
     11       5.0394     -0.00000
     12       5.6275     -0.00000

 k-point   171 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.8016      1.00000
      2      -6.3388      1.00000
      3      -3.4348      1.00000
      4      -2.0324      1.00000
      5      -0.9437      1.00000
      6      -0.0247      1.00000
      7       1.0264      0.49278
      8       2.2026     -0.00000
      9       2.7780     -0.00000
     10       3.0027     -0.00000
     11       5.0394     -0.00000
     12       5.6275     -0.00000

 k-point   172 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.8016      1.00000
      2      -6.3388      1.00000
      3      -3.4348      1.00000
      4      -2.0324      1.00000
      5      -0.9437      1.00000
      6      -0.0247      1.00000
      7       1.0264      0.49278
      8       2.2026     -0.00000
      9       2.7780     -0.00000
     10       3.0027     -0.00000
     11       5.0394     -0.00000
     12       5.6275     -0.00000

 k-point   173 :      -0.4500    0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.5454      1.00000
      2      -5.0596      1.00000
      3      -3.6227      1.00000
      4      -2.3538      1.00000
      5      -1.8276      1.00000
      6       0.2212      1.00000
      7       0.7236      1.02745
      8       1.3401     -0.02413
      9       2.5103     -0.00000
     10       3.6329     -0.00000
     11       3.8749     -0.00000
     12       5.3899     -0.00000

 k-point   174 :       0.3500   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.5454      1.00000
      2      -5.0596      1.00000
      3      -3.6227      1.00000
      4      -2.3538      1.00000
      5      -1.8276      1.00000
      6       0.2212      1.00000
      7       0.7236      1.02745
      8       1.3401     -0.02413
      9       2.5103     -0.00000
     10       3.6329     -0.00000
     11       3.8749     -0.00000
     12       5.3899     -0.00000

 k-point   175 :      -0.2000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -6.5454      1.00000
      2      -5.0596      1.00000
      3      -3.6227      1.00000
      4      -2.3538      1.00000
      5      -1.8276      1.00000
      6       0.2212      1.00000
      7       0.7236      1.02745
      8       1.3401     -0.02413
      9       2.5103     -0.00000
     10       3.6329     -0.00000
     11       3.8749     -0.00000
     12       5.3899     -0.00000

 k-point   176 :       0.3500   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.5454      1.00000
      2      -5.0596      1.00000
      3      -3.6227      1.00000
      4      -2.3538      1.00000
      5      -1.8276      1.00000
      6       0.2212      1.00000
      7       0.7236      1.02745
      8       1.3401     -0.02413
      9       2.5103     -0.00000
     10       3.6329     -0.00000
     11       3.8749     -0.00000
     12       5.3899     -0.00000

 k-point   177 :      -0.2000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.5454      1.00000
      2      -5.0596      1.00000
      3      -3.6227      1.00000
      4      -2.3538      1.00000
      5      -1.8276      1.00000
      6       0.2212      1.00000
      7       0.7236      1.02745
      8       1.3401     -0.02413
      9       2.5103     -0.00000
     10       3.6329     -0.00000
     11       3.8749     -0.00000
     12       5.3899     -0.00000

 k-point   178 :       0.4500   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -6.5454      1.00000
      2      -5.0596      1.00000
      3      -3.6227      1.00000
      4      -2.3538      1.00000
      5      -1.8276      1.00000
      6       0.2212      1.00000
      7       0.7236      1.02745
      8       1.3401     -0.02413
      9       2.5103     -0.00000
     10       3.6329     -0.00000
     11       3.8749     -0.00000
     12       5.3899     -0.00000

 k-point   179 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.2758      1.00000
      2      -5.0053      1.00000
      3      -3.6937      1.00000
      4      -3.5875      1.00000
      5      -1.0760      1.00000
      6      -0.2131      1.00000
      7       0.5027      1.00070
      8       1.5524     -0.00061
      9       2.4233     -0.00000
     10       2.9096     -0.00000
     11       4.6798     -0.00000
     12       5.2672     -0.00000

 k-point   180 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.2758      1.00000
      2      -5.0053      1.00000
      3      -3.6937      1.00000
      4      -3.5875      1.00000
      5      -1.0760      1.00000
      6      -0.2131      1.00000
      7       0.5027      1.00070
      8       1.5524     -0.00061
      9       2.4233     -0.00000
     10       2.9096     -0.00000
     11       4.6798     -0.00000
     12       5.2672     -0.00000

 k-point   181 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.2758      1.00000
      2      -5.0053      1.00000
      3      -3.6937      1.00000
      4      -3.5875      1.00000
      5      -1.0760      1.00000
      6      -0.2131      1.00000
      7       0.5027      1.00070
      8       1.5524     -0.00061
      9       2.4233     -0.00000
     10       2.9096     -0.00000
     11       4.6798     -0.00000
     12       5.2673     -0.00000

 k-point   182 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8756      1.00000
      2      -6.4142      1.00000
      3      -3.4961      1.00000
      4      -1.4411      1.00000
      5      -0.4468      1.00000
      6      -0.1094      1.00000
      7       1.0420      0.42850
      8       1.2934     -0.03354
      9       2.5774     -0.00000
     10       3.6668     -0.00000
     11       4.5318     -0.00000
     12       5.6329     -0.00000

 k-point   183 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.8756      1.00000
      2      -6.4142      1.00000
      3      -3.4961      1.00000
      4      -1.4411      1.00000
      5      -0.4468      1.00000
      6      -0.1094      1.00000
      7       1.0420      0.42850
      8       1.2934     -0.03354
      9       2.5774     -0.00000
     10       3.6668     -0.00000
     11       4.5318     -0.00000
     12       5.6329     -0.00000

 k-point   184 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8756      1.00000
      2      -6.4142      1.00000
      3      -3.4961      1.00000
      4      -1.4411      1.00000
      5      -0.4468      1.00000
      6      -0.1094      1.00000
      7       1.0420      0.42850
      8       1.2934     -0.03354
      9       2.5774     -0.00000
     10       3.6668     -0.00000
     11       4.5318     -0.00000
     12       5.6329     -0.00000

 k-point   185 :      -0.4500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.6921      1.00000
      2      -5.2084      1.00000
      3      -2.5667      1.00000
      4      -2.1008      1.00000
      5      -0.9937      1.00000
      6      -0.6838      1.00000
      7       0.3833      1.00003
      8       1.1086      0.17560
      9       2.4063     -0.00000
     10       3.5142     -0.00000
     11       4.0137     -0.00000
     12       4.9185     -0.00000

 k-point   186 :       0.3000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.6921      1.00000
      2      -5.2084      1.00000
      3      -2.5667      1.00000
      4      -2.1008      1.00000
      5      -0.9937      1.00000
      6      -0.6839      1.00000
      7       0.3833      1.00003
      8       1.1086      0.17560
      9       2.4063     -0.00000
     10       3.5142     -0.00000
     11       4.0137     -0.00000
     12       4.9185     -0.00000

 k-point   187 :      -0.2500    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.6921      1.00000
      2      -5.2084      1.00000
      3      -2.5667      1.00000
      4      -2.1008      1.00000
      5      -0.9937      1.00000
      6      -0.6838      1.00000
      7       0.3833      1.00003
      8       1.1086      0.17560
      9       2.4063     -0.00000
     10       3.5142     -0.00000
     11       4.0137     -0.00000
     12       4.9185     -0.00000

 k-point   188 :       0.3000   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.6921      1.00000
      2      -5.2084      1.00000
      3      -2.5667      1.00000
      4      -2.1008      1.00000
      5      -0.9937      1.00000
      6      -0.6838      1.00000
      7       0.3833      1.00003
      8       1.1086      0.17560
      9       2.4063     -0.00000
     10       3.5142     -0.00000
     11       4.0137     -0.00000
     12       4.9185     -0.00000

 k-point   189 :      -0.2500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.6921      1.00000
      2      -5.2084      1.00000
      3      -2.5667      1.00000
      4      -2.1008      1.00000
      5      -0.9937      1.00000
      6      -0.6839      1.00000
      7       0.3833      1.00003
      8       1.1086      0.17560
      9       2.4063     -0.00000
     10       3.5142     -0.00000
     11       4.0137     -0.00000
     12       4.9185     -0.00000

 k-point   190 :       0.4500   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.6921      1.00000
      2      -5.2084      1.00000
      3      -2.5667      1.00000
      4      -2.1008      1.00000
      5      -0.9937      1.00000
      6      -0.6838      1.00000
      7       0.3833      1.00003
      8       1.1086      0.17560
      9       2.4063     -0.00000
     10       3.5142     -0.00000
     11       4.0137     -0.00000
     12       4.9185     -0.00000

 k-point   191 :      -0.4000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3726      1.00000
      2      -3.9328      1.00000
      3      -3.8202      1.00000
      4      -2.4113      1.00000
      5      -1.2019      1.00000
      6      -0.7805      1.00000
      7       0.4118      1.00006
      8       0.7942      1.03451
      9       2.1984     -0.00000
     10       3.3242     -0.00000
     11       3.8362     -0.00000
     12       4.8556     -0.00000

 k-point   192 :       0.3500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.3726      1.00000
      2      -3.9328      1.00000
      3      -3.8202      1.00000
      4      -2.4113      1.00000
      5      -1.2019      1.00000
      6      -0.7805      1.00000
      7       0.4118      1.00006
      8       0.7942      1.03451
      9       2.1984     -0.00000
     10       3.3242     -0.00000
     11       3.8362     -0.00000
     12       4.8556     -0.00000

 k-point   193 :      -0.2500    0.3500    0.0000
  band No.  band energies     occupation 
      1      -5.3726      1.00000
      2      -3.9328      1.00000
      3      -3.8202      1.00000
      4      -2.4113      1.00000
      5      -1.2019      1.00000
      6      -0.7805      1.00000
      7       0.4118      1.00006
      8       0.7942      1.03451
      9       2.1984     -0.00000
     10       3.3242     -0.00000
     11       3.8362     -0.00000
     12       4.8556     -0.00000

 k-point   194 :       0.3500   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3726      1.00000
      2      -3.9328      1.00000
      3      -3.8202      1.00000
      4      -2.4113      1.00000
      5      -1.2019      1.00000
      6      -0.7805      1.00000
      7       0.4118      1.00006
      8       0.7942      1.03451
      9       2.1984     -0.00000
     10       3.3242     -0.00000
     11       3.8362     -0.00000
     12       4.8556     -0.00000

 k-point   195 :      -0.2500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.3726      1.00000
      2      -3.9328      1.00000
      3      -3.8202      1.00000
      4      -2.4113      1.00000
      5      -1.2019      1.00000
      6      -0.7805      1.00000
      7       0.4118      1.00006
      8       0.7942      1.03451
      9       2.1984     -0.00000
     10       3.3242     -0.00000
     11       3.8362     -0.00000
     12       4.8556     -0.00000

 k-point   196 :       0.4000   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -5.3726      1.00000
      2      -3.9328      1.00000
      3      -3.8202      1.00000
      4      -2.4113      1.00000
      5      -1.2019      1.00000
      6      -0.7805      1.00000
      7       0.4118      1.00006
      8       0.7942      1.03451
      9       2.1984     -0.00000
     10       3.3242     -0.00000
     11       3.8362     -0.00000
     12       4.8556     -0.00000

 k-point   197 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.4418      1.00000
      2      -3.9368      1.00000
      3      -2.7223      1.00000
      4      -2.3378      1.00000
      5      -1.3226      1.00000
      6      -1.0569      1.00000
      7      -0.5226      1.00000
      8       1.3935     -0.01280
      9       2.2619     -0.00000
     10       2.7108     -0.00000
     11       4.4755     -0.00000
     12       4.6901     -0.00000

 k-point   198 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.4418      1.00000
      2      -3.9368      1.00000
      3      -2.7223      1.00000
      4      -2.3378      1.00000
      5      -1.3226      1.00000
      6      -1.0569      1.00000
      7      -0.5226      1.00000
      8       1.3935     -0.01280
      9       2.2619     -0.00000
     10       2.7108     -0.00000
     11       4.4755     -0.00000
     12       4.6901     -0.00000

 k-point   199 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.4418      1.00000
      2      -3.9368      1.00000
      3      -2.7223      1.00000
      4      -2.3378      1.00000
      5      -1.3226      1.00000
      6      -1.0569      1.00000
      7      -0.5226      1.00000
      8       1.3935     -0.01280
      9       2.2619     -0.00000
     10       2.7108     -0.00000
     11       4.4755     -0.00000
     12       4.6901     -0.00000

 k-point   200 :      -0.3500    0.3000    0.0000
  band No.  band energies     occupation 
      1      -4.1869      1.00000
      2      -3.9223      1.00000
      3      -2.6210      1.00000
      4      -2.5764      1.00000
      5      -2.4221      1.00000
      6      -1.1272      1.00000
      7       0.1661      1.00000
      8       0.7498      1.03269
      9       2.3315     -0.00000
     10       3.1982     -0.00000
     11       3.4292     -0.00000
     12       4.6009     -0.00000

 k-point   201 :       0.3500   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -4.1869      1.00000
      2      -3.9223      1.00000
      3      -2.6210      1.00000
      4      -2.5764      1.00000
      5      -2.4221      1.00000
      6      -1.1272      1.00000
      7       0.1661      1.00000
      8       0.7498      1.03269
      9       2.3315     -0.00000
     10       3.1982     -0.00000
     11       3.4292     -0.00000
     12       4.6009     -0.00000

 k-point   202 :      -0.3000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -4.1869      1.00000
      2      -3.9223      1.00000
      3      -2.6210      1.00000
      4      -2.5764      1.00000
      5      -2.4221      1.00000
      6      -1.1272      1.00000
      7       0.1661      1.00000
      8       0.7498      1.03269
      9       2.3315     -0.00000
     10       3.1982     -0.00000
     11       3.4292     -0.00000
     12       4.6009     -0.00000
 Fermi energy:         1.0227236086

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.4351      1.00000
      2     -12.0629      1.00000
      3      -9.1573      1.00000
      4      -6.5955      1.00000
      5      -3.2057      1.00000
      6       0.5750      1.00297
      7       3.3481     -0.00000
      8       4.3303     -0.00000
      9       5.1400     -0.00000
     10       6.7537      0.00000
     11       6.9539      0.00000
     12      10.0097      0.00000

 k-point     2 :       0.0500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.3609      1.00000
      2     -11.9878      1.00000
      3      -9.0813      1.00000
      4      -6.5185      1.00000
      5      -3.1297      1.00000
      6       0.6491      1.01072
      7       3.4111     -0.00000
      8       4.3926     -0.00000
      9       5.2001     -0.00000
     10       6.8110      0.00000
     11       7.0129      0.00000
     12       9.9275      0.00000

 k-point     3 :       0.0500    0.0500    0.0000
  band No.  band energies     occupation 
      1     -13.3609      1.00000
      2     -11.9878      1.00000
      3      -9.0813      1.00000
      4      -6.5185      1.00000
      5      -3.1297      1.00000
      6       0.6491      1.01072
      7       3.4111     -0.00000
      8       4.3926     -0.00000
      9       5.2001     -0.00000
     10       6.8110      0.00000
     11       7.0129      0.00000
     12       9.9276      0.00000

 k-point     4 :       0.0000    0.0500    0.0000
  band No.  band energies     occupation 
      1     -13.3609      1.00000
      2     -11.9878      1.00000
      3      -9.0813      1.00000
      4      -6.5185      1.00000
      5      -3.1297      1.00000
      6       0.6491      1.01072
      7       3.4111     -0.00000
      8       4.3926     -0.00000
      9       5.2001     -0.00000
     10       6.8110      0.00000
     11       7.0129      0.00000
     12       9.9276      0.00000

 k-point     5 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.1384      1.00000
      2     -11.7626      1.00000
      3      -8.8533      1.00000
      4      -6.2878      1.00000
      5      -2.9019      1.00000
      6       0.8680      0.99242
      7       3.5979     -0.00000
      8       4.5791     -0.00000
      9       5.3777     -0.00000
     10       6.9745      0.00000
     11       7.1850      0.00000
     12       9.4714      0.00000

 k-point     6 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -13.1384      1.00000
      2     -11.7626      1.00000
      3      -8.8533      1.00000
      4      -6.2878      1.00000
      5      -2.9019      1.00000
      6       0.8680      0.99242
      7       3.5979     -0.00000
      8       4.5791     -0.00000
      9       5.3777     -0.00000
     10       6.9745      0.00000
     11       7.1850      0.00000
     12       9.4714      0.00000

 k-point     7 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -13.1384      1.00000
      2     -11.7626      1.00000
      3      -8.8533      1.00000
      4      -6.2878      1.00000
      5      -2.9019      1.00000
      6       0.8680      0.99242
      7       3.5979     -0.00000
      8       4.5791     -0.00000
      9       5.3777     -0.00000
     10       6.9745      0.00000
     11       7.1850      0.00000
     12       9.4714      0.00000

 k-point     8 :       0.1500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.7676      1.00000
      2     -11.3871      1.00000
      3      -8.4731      1.00000
      4      -5.9040      1.00000
      5      -2.5239      1.00000
      6       1.2228     -0.02138
      7       3.8975     -0.00000
      8       4.8865     -0.00000
      9       5.6517     -0.00000
     10       7.0530      0.00000
     11       7.4385      0.00000
     12       9.3930      0.00000

 k-point     9 :       0.1500    0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.7676      1.00000
      2     -11.3871      1.00000
      3      -8.4731      1.00000
      4      -5.9040      1.00000
      5      -2.5239      1.00000
      6       1.2228     -0.02138
      7       3.8975     -0.00000
      8       4.8865     -0.00000
      9       5.6517     -0.00000
     10       7.0538      0.00000
     11       7.4472      0.00000
     12       8.8459      0.00000

 k-point    10 :       0.0000    0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.7676      1.00000
      2     -11.3871      1.00000
      3      -8.4731      1.00000
      4      -5.9040      1.00000
      5      -2.5239      1.00000
      6       1.2228     -0.02138
      7       3.8975     -0.00000
      8       4.8865     -0.00000
      9       5.6517     -0.00000
     10       7.0538      0.00000
     11       7.4472      0.00000
     12       8.8377      0.00000

 k-point    11 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.2486      1.00000
      2     -10.8612      1.00000
      3      -7.9408      1.00000
      4      -5.3687      1.00000
      5      -1.9988      1.00000
      6       1.6964     -0.00001
      7       4.2181     -0.00000
      8       5.2055     -0.00000
      9       5.4487     -0.00000
     10       6.2221     -0.00000
     11       6.7647      0.00000
     12       9.5028      0.00000

 k-point    12 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.2486      1.00000
      2     -10.8612      1.00000
      3      -7.9408      1.00000
      4      -5.3687      1.00000
      5      -1.9988      1.00000
      6       1.6964     -0.00001
      7       4.2181     -0.00000
      8       5.2055     -0.00000
      9       5.4487     -0.00000
     10       6.2221     -0.00000
     11       6.7647      0.00000
     12       9.5241      0.00000

 k-point    13 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.2486      1.00000
      2     -10.8612      1.00000
      3      -7.9408      1.00000
      4      -5.3687      1.00000
      5      -1.9988      1.00000
      6       1.6964     -0.00001
      7       4.2181     -0.00000
      8       5.2055     -0.00000
      9       5.4487     -0.00000
     10       6.2221     -0.00000
     11       6.7647      0.00000
     12       9.5238      0.00000

 k-point    14 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5814      1.00000
      2     -10.1846      1.00000
      3      -7.2561      1.00000
      4      -4.6848      1.00000
      5      -1.3353      1.00000
      6       2.1972     -0.00000
      7       3.2168     -0.00000
      8       4.6702     -0.00000
      9       5.1067     -0.00000
     10       5.9063     -0.00000
     11       6.9820      0.00000
     12       8.8768      0.00000

 k-point    15 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.5814      1.00000
      2     -10.1846      1.00000
      3      -7.2561      1.00000
      4      -4.6848      1.00000
      5      -1.3353      1.00000
      6       2.1972     -0.00000
      7       3.2168     -0.00000
      8       4.6702     -0.00000
      9       5.1067     -0.00000
     10       5.9063     -0.00000
     11       6.9820      0.00000
     12       8.8785      0.00000

 k-point    16 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.5814      1.00000
      2     -10.1846      1.00000
      3      -7.2561      1.00000
      4      -4.6848      1.00000
      5      -1.3353      1.00000
      6       2.1972     -0.00000
      7       3.2168     -0.00000
      8       4.6702     -0.00000
      9       5.1067     -0.00000
     10       5.9063     -0.00000
     11       6.9820      0.00000
     12       8.8787      0.00000

 k-point    17 :       0.3000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7660      1.00000
      2      -9.3565      1.00000
      3      -6.4195      1.00000
      4      -3.8618      1.00000
      5      -0.5807      1.00000
      6       1.1607      0.04887
      7       2.5239     -0.00000
      8       3.3592     -0.00000
      9       5.3502     -0.00000
     10       5.7552     -0.00000
     11       6.5763      0.00000
     12       8.3461      0.00000

 k-point    18 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.7660      1.00000
      2      -9.3565      1.00000
      3      -6.4195      1.00000
      4      -3.8618      1.00000
      5      -0.5807      1.00000
      6       1.1607      0.04887
      7       2.5239     -0.00000
      8       3.3592     -0.00000
      9       5.3502     -0.00000
     10       5.7552     -0.00000
     11       6.5763      0.00000
     12       8.3461      0.00000

 k-point    19 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.7660      1.00000
      2      -9.3565      1.00000
      3      -6.4195      1.00000
      4      -3.8618      1.00000
      5      -0.5807      1.00000
      6       1.1607      0.04887
      7       2.5239     -0.00000
      8       3.3592     -0.00000
      9       5.3502     -0.00000
     10       5.7552     -0.00000
     11       6.5763      0.00000
     12       8.3461      0.00000

 k-point    20 :       0.3500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8023      1.00000
      2      -8.3766      1.00000
      3      -5.4345      1.00000
      4      -2.9489      1.00000
      5      -0.8743      1.00000
      6       0.4014      1.00005
      7       0.9549      0.78128
      8       3.5861     -0.00000
      9       4.0214     -0.00000
     10       5.8777     -0.00000
     11       6.4865      0.00000
     12       7.9282      0.00000

 k-point    21 :       0.3500    0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.8023      1.00000
      2      -8.3766      1.00000
      3      -5.4345      1.00000
      4      -2.9489      1.00000
      5      -0.8743      1.00000
      6       0.4014      1.00005
      7       0.9549      0.78128
      8       3.5861     -0.00000
      9       4.0214     -0.00000
     10       5.8777     -0.00000
     11       6.4865      0.00000
     12       7.9282      0.00000

 k-point    22 :       0.0000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.8023      1.00000
      2      -8.3766      1.00000
      3      -5.4345      1.00000
      4      -2.9489      1.00000
      5      -0.8743      1.00000
      6       0.4014      1.00005
      7       0.9549      0.78128
      8       3.5861     -0.00000
      9       4.0214     -0.00000
     10       5.8777     -0.00000
     11       6.4865      0.00000
     12       7.9282      0.00000

 k-point    23 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6903      1.00000
      2      -7.2445      1.00000
      3      -4.3228      1.00000
      4      -2.8798      1.00000
      5      -1.7786      1.00000
      6      -0.8447      1.00000
      7       1.4740     -0.00332
      8       2.0185     -0.00000
      9       4.1197     -0.00000
     10       5.0769     -0.00000
     11       7.0380      0.00000
     12       7.6279      0.00000

 k-point    24 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.6903      1.00000
      2      -7.2445      1.00000
      3      -4.3228      1.00000
      4      -2.8798      1.00000
      5      -1.7786      1.00000
      6      -0.8447      1.00000
      7       1.4740     -0.00332
      8       2.0185     -0.00000
      9       4.1197     -0.00000
     10       5.0769     -0.00000
     11       7.0380      0.00000
     12       7.6279      0.00000

 k-point    25 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.6903      1.00000
      2      -7.2445      1.00000
      3      -4.3228      1.00000
      4      -2.8798      1.00000
      5      -1.7786      1.00000
      6      -0.8447      1.00000
      7       1.4740     -0.00332
      8       2.0185     -0.00000
      9       4.1197     -0.00000
     10       5.0769     -0.00000
     11       7.0380      0.00000
     12       7.6279      0.00000

 k-point    26 :       0.4500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4323      1.00000
      2      -5.9638      1.00000
      3      -4.4893      1.00000
      4      -3.2301      1.00000
      5      -2.7169      1.00000
      6      -0.3279      1.00000
      7       0.2474      1.00000
      8       2.5502     -0.00000
      9       2.9214     -0.00000
     10       5.5435     -0.00000
     11       6.1183     -0.00000
     12       7.4469      0.00000

 k-point    27 :       0.4500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -7.4323      1.00000
      2      -5.9638      1.00000
      3      -4.4893      1.00000
      4      -3.2301      1.00000
      5      -2.7169      1.00000
      6      -0.3279      1.00000
      7       0.2474      1.00000
      8       2.5502     -0.00000
      9       2.9214     -0.00000
     10       5.5435     -0.00000
     11       6.1183     -0.00000
     12       7.4469      0.00000

 k-point    28 :       0.0000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -7.4323      1.00000
      2      -5.9638      1.00000
      3      -4.4893      1.00000
      4      -3.2301      1.00000
      5      -2.7169      1.00000
      6      -0.3279      1.00000
      7       0.2474      1.00000
      8       2.5502     -0.00000
      9       2.9214     -0.00000
     10       5.5435     -0.00000
     11       6.1183     -0.00000
     12       7.4469      0.00000

 k-point    29 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1593      1.00000
      2      -5.8850      1.00000
      3      -4.6008      1.00000
      4      -4.4745      1.00000
      5      -1.9189      1.00000
      6      -1.0360      1.00000
      7       0.9228      0.87089
      8       1.3442     -0.02337
      9       3.8853     -0.00000
     10       4.4603     -0.00000
     11       6.9742      0.00000
     12       7.3865      0.00000

 k-point    30 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1593      1.00000
      2      -5.8850      1.00000
      3      -4.6008      1.00000
      4      -4.4745      1.00000
      5      -1.9189      1.00000
      6      -1.0360      1.00000
      7       0.9228      0.87089
      8       1.3442     -0.02337
      9       3.8853     -0.00000
     10       4.4603     -0.00000
     11       6.9742      0.00000
     12       7.3865      0.00000

 k-point    31 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.1593      1.00000
      2      -5.8850      1.00000
      3      -4.6008      1.00000
      4      -4.4745      1.00000
      5      -1.9189      1.00000
      6      -1.0360      1.00000
      7       0.9228      0.87089
      8       1.3442     -0.02337
      9       3.8853     -0.00000
     10       4.4603     -0.00000
     11       6.9742      0.00000
     12       7.3865      0.00000

 k-point    32 :       0.1000    0.0500    0.0000
  band No.  band energies     occupation 
      1     -13.2125      1.00000
      2     -11.8376      1.00000
      3      -8.9293      1.00000
      4      -6.3646      1.00000
      5      -2.9777      1.00000
      6       0.7955      1.03500
      7       3.5361     -0.00000
      8       4.5171     -0.00000
      9       5.3191     -0.00000
     10       6.9223      0.00000
     11       7.1289      0.00000
     12      10.3652      0.00000

 k-point    33 :       0.0500    0.1000    0.0000
  band No.  band energies     occupation 
      1     -13.2125      1.00000
      2     -11.8376      1.00000
      3      -8.9293      1.00000
      4      -6.3646      1.00000
      5      -2.9777      1.00000
      6       0.7955      1.03500
      7       3.5361     -0.00000
      8       4.5171     -0.00000
      9       5.3191     -0.00000
     10       6.9223      0.00000
     11       7.1289      0.00000
     12      10.3772      0.00000

 k-point    34 :      -0.0500    0.0500    0.0000
  band No.  band energies     occupation 
      1     -13.2125      1.00000
      2     -11.8376      1.00000
      3      -8.9293      1.00000
      4      -6.3646      1.00000
      5      -2.9777      1.00000
      6       0.7955      1.03500
      7       3.5361     -0.00000
      8       4.5171     -0.00000
      9       5.3191     -0.00000
     10       6.9223      0.00000
     11       7.1289      0.00000
     12      10.4063      0.00000

 k-point    35 :       0.1500    0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.9159      1.00000
      2     -11.5373      1.00000
      3      -8.6252      1.00000
      4      -6.0574      1.00000
      5      -2.6748      1.00000
      6       1.0824      0.28460
      7       3.7806     -0.00000
      8       4.7644     -0.00000
      9       5.5494     -0.00000
     10       7.1130      0.00000
     11       7.3445      0.00000
     12       8.9052      0.00000

 k-point    36 :       0.1000    0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.9159      1.00000
      2     -11.5373      1.00000
      3      -8.6252      1.00000
      4      -6.0574      1.00000
      5      -2.6748      1.00000
      6       1.0824      0.28461
      7       3.7806     -0.00000
      8       4.7644     -0.00000
      9       5.5494     -0.00000
     10       7.1130      0.00000
     11       7.3445      0.00000
     12       8.9045      0.00000

 k-point    37 :      -0.0500    0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.9159      1.00000
      2     -11.5373      1.00000
      3      -8.6252      1.00000
      4      -6.0574      1.00000
      5      -2.6748      1.00000
      6       1.0824      0.28461
      7       3.7806     -0.00000
      8       4.7644     -0.00000
      9       5.5494     -0.00000
     10       7.1130      0.00000
     11       7.3445      0.00000
     12       8.9072      0.00000

 k-point    38 :       0.1000   -0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.9159      1.00000
      2     -11.5373      1.00000
      3      -8.6252      1.00000
      4      -6.0574      1.00000
      5      -2.6748      1.00000
      6       1.0824      0.28461
      7       3.7806     -0.00000
      8       4.7644     -0.00000
      9       5.5494     -0.00000
     10       7.1130      0.00000
     11       7.3445      0.00000
     12       8.9050      0.00000

 k-point    39 :      -0.0500   -0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.9159      1.00000
      2     -11.5373      1.00000
      3      -8.6252      1.00000
      4      -6.0574      1.00000
      5      -2.6748      1.00000
      6       1.0824      0.28461
      7       3.7806     -0.00000
      8       4.7644     -0.00000
      9       5.5494     -0.00000
     10       7.1130      0.00000
     11       7.3445      0.00000
     12       8.9064      0.00000

 k-point    40 :      -0.1500   -0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.9159      1.00000
      2     -11.5373      1.00000
      3      -8.6252      1.00000
      4      -6.0574      1.00000
      5      -2.6748      1.00000
      6       1.0824      0.28460
      7       3.7806     -0.00000
      8       4.7644     -0.00000
      9       5.5494     -0.00000
     10       7.1130      0.00000
     11       7.3445      0.00000
     12       8.9047      0.00000

 k-point    41 :       0.2000    0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.4710      1.00000
      2     -11.0867      1.00000
      3      -8.1690      1.00000
      4      -5.5978      1.00000
      5      -2.2231      1.00000
      6       1.4979     -0.00225
      7       4.1184     -0.00000
      8       5.1254     -0.00000
      9       5.7930     -0.00000
     10       6.5298      0.00000
     11       7.5356      0.00000
     12       7.6874      0.00000

 k-point    42 :       0.1500    0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.4710      1.00000
      2     -11.0867      1.00000
      3      -8.1690      1.00000
      4      -5.5978      1.00000
      5      -2.2231      1.00000
      6       1.4979     -0.00225
      7       4.1184     -0.00000
      8       5.1254     -0.00000
      9       5.7930     -0.00000
     10       6.5298      0.00000
     11       7.5356      0.00000
     12       7.6874      0.00000

 k-point    43 :      -0.0500    0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.4710      1.00000
      2     -11.0867      1.00000
      3      -8.1690      1.00000
      4      -5.5978      1.00000
      5      -2.2231      1.00000
      6       1.4979     -0.00225
      7       4.1184     -0.00000
      8       5.1254     -0.00000
      9       5.7930     -0.00000
     10       6.5298      0.00000
     11       7.5356      0.00000
     12       7.6874      0.00000

 k-point    44 :       0.1500   -0.0500    0.0000
  band No.  band energies     occupation 
      1     -12.4710      1.00000
      2     -11.0867      1.00000
      3      -8.1690      1.00000
      4      -5.5978      1.00000
      5      -2.2231      1.00000
      6       1.4979     -0.00225
      7       4.1184     -0.00000
      8       5.1254     -0.00000
      9       5.7930     -0.00000
     10       6.5298      0.00000
     11       7.5356      0.00000
     12       7.6874      0.00000

 k-point    45 :      -0.0500   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.4710      1.00000
      2     -11.0867      1.00000
      3      -8.1690      1.00000
      4      -5.5978      1.00000
      5      -2.2231      1.00000
      6       1.4979     -0.00225
      7       4.1184     -0.00000
      8       5.1254     -0.00000
      9       5.7930     -0.00000
     10       6.5298      0.00000
     11       7.5356      0.00000
     12       7.6874      0.00000

 k-point    46 :      -0.2000   -0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.4710      1.00000
      2     -11.0867      1.00000
      3      -8.1690      1.00000
      4      -5.5978      1.00000
      5      -2.2231      1.00000
      6       1.4979     -0.00225
      7       4.1184     -0.00000
      8       5.1254     -0.00000
      9       5.7930     -0.00000
     10       6.5298      0.00000
     11       7.5356      0.00000
     12       7.6874      0.00000

 k-point    47 :       0.2500    0.0500    0.0000
  band No.  band energies     occupation 
      1     -11.8779      1.00000
      2     -10.4854      1.00000
      3      -7.5604      1.00000
      4      -4.9880      1.00000
      5      -1.6276      1.00000
      6       2.0118     -0.00000
      7       4.0252     -0.00000
      8       4.9239     -0.00000
      9       5.5950     -0.00000
     10       5.8283     -0.00000
     11       6.5035      0.00000
     12       8.1220      0.00000

 k-point    48 :       0.2000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.8779      1.00000
      2     -10.4854      1.00000
      3      -7.5604      1.00000
      4      -4.9880      1.00000
      5      -1.6276      1.00000
      6       2.0118     -0.00000
      7       4.0252     -0.00000
      8       4.9239     -0.00000
      9       5.5950     -0.00000
     10       5.8283     -0.00000
     11       6.5035      0.00000
     12       8.1220      0.00000

 k-point    49 :      -0.0500    0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.8779      1.00000
      2     -10.4854      1.00000
      3      -7.5604      1.00000
      4      -4.9880      1.00000
      5      -1.6276      1.00000
      6       2.0118     -0.00000
      7       4.0252     -0.00000
      8       4.9239     -0.00000
      9       5.5950     -0.00000
     10       5.8283     -0.00000
     11       6.5035      0.00000
     12       8.1219      0.00000

 k-point    50 :       0.2000   -0.0500    0.0000
  band No.  band energies     occupation 
      1     -11.8779      1.00000
      2     -10.4854      1.00000
      3      -7.5604      1.00000
      4      -4.9880      1.00000
      5      -1.6276      1.00000
      6       2.0118     -0.00000
      7       4.0252     -0.00000
      8       4.9239     -0.00000
      9       5.5950     -0.00000
     10       5.8283     -0.00000
     11       6.5035      0.00000
     12       8.1223      0.00000

 k-point    51 :      -0.0500   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.8779      1.00000
      2     -10.4854      1.00000
      3      -7.5604      1.00000
      4      -4.9880      1.00000
      5      -1.6276      1.00000
      6       2.0118     -0.00000
      7       4.0252     -0.00000
      8       4.9239     -0.00000
      9       5.5950     -0.00000
     10       5.8283     -0.00000
     11       6.5035      0.00000
     12       8.1219      0.00000

 k-point    52 :      -0.2500   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.8779      1.00000
      2     -10.4854      1.00000
      3      -7.5604      1.00000
      4      -4.9880      1.00000
      5      -1.6276      1.00000
      6       2.0118     -0.00000
      7       4.0252     -0.00000
      8       4.9239     -0.00000
      9       5.5950     -0.00000
     10       5.8283     -0.00000
     11       6.5035      0.00000
     12       8.1221      0.00000

 k-point    53 :       0.3000    0.0500    0.0000
  band No.  band energies     occupation 
      1     -11.1367      1.00000
      2      -9.7331      1.00000
      3      -6.7997      1.00000
      4      -4.2330      1.00000
      5      -0.9061      1.00000
      6       2.0279     -0.00000
      7       2.8261     -0.00000
      8       3.8446     -0.00000
      9       5.3742     -0.00000
     10       6.2368     -0.00000
     11       6.3950     -0.00000
     12       7.6490      0.00000

 k-point    54 :       0.2500    0.3000    0.0000
  band No.  band energies     occupation 
      1     -11.1367      1.00000
      2      -9.7331      1.00000
      3      -6.7997      1.00000
      4      -4.2330      1.00000
      5      -0.9061      1.00000
      6       2.0279     -0.00000
      7       2.8261     -0.00000
      8       3.8446     -0.00000
      9       5.3742     -0.00000
     10       6.2327     -0.00000
     11       6.3961     -0.00000
     12       7.5158      0.00000

 k-point    55 :      -0.0500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.1367      1.00000
      2      -9.7331      1.00000
      3      -6.7997      1.00000
      4      -4.2330      1.00000
      5      -0.9061      1.00000
      6       2.0279     -0.00000
      7       2.8261     -0.00000
      8       3.8446     -0.00000
      9       5.3742     -0.00000
     10       6.2338     -0.00000
     11       6.3958     -0.00000
     12       7.4932      0.00000

 k-point    56 :       0.2500   -0.0500    0.0000
  band No.  band energies     occupation 
      1     -11.1367      1.00000
      2      -9.7331      1.00000
      3      -6.7997      1.00000
      4      -4.2330      1.00000
      5      -0.9061      1.00000
      6       2.0279     -0.00000
      7       2.8261     -0.00000
      8       3.8446     -0.00000
      9       5.3742     -0.00000
     10       6.2340     -0.00000
     11       6.3958     -0.00000
     12       7.4946      0.00000

 k-point    57 :      -0.0500   -0.3000    0.0000
  band No.  band energies     occupation 
      1     -11.1367      1.00000
      2      -9.7331      1.00000
      3      -6.7997      1.00000
      4      -4.2330      1.00000
      5      -0.9061      1.00000
      6       2.0279     -0.00000
      7       2.8261     -0.00000
      8       3.8446     -0.00000
      9       5.3742     -0.00000
     10       6.2332     -0.00000
     11       6.3960     -0.00000
     12       7.4766      0.00000

 k-point    58 :      -0.3000   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.1367      1.00000
      2      -9.7331      1.00000
      3      -6.7997      1.00000
      4      -4.2330      1.00000
      5      -0.9061      1.00000
      6       2.0279     -0.00000
      7       2.8261     -0.00000
      8       3.8446     -0.00000
      9       5.3742     -0.00000
     10       6.2327     -0.00000
     11       6.3961     -0.00000
     12       7.5124      0.00000

 k-point    59 :       0.3500    0.0500    0.0000
  band No.  band energies     occupation 
      1     -10.2471      1.00000
      2      -8.8291      1.00000
      3      -5.8883      1.00000
      4      -3.3527      1.00000
      5      -0.2991      1.00000
      6       0.4988      1.00063
      7       1.7571     -0.00000
      8       3.6595     -0.00000
      9       4.5270     -0.00000
     10       6.0501     -0.00000
     11       6.5564      0.00000
     12       7.1375      0.00000

 k-point    60 :       0.3000    0.3500    0.0000
  band No.  band energies     occupation 
      1     -10.2471      1.00000
      2      -8.8291      1.00000
      3      -5.8883      1.00000
      4      -3.3527      1.00000
      5      -0.2991      1.00000
      6       0.4988      1.00063
      7       1.7571     -0.00000
      8       3.6595     -0.00000
      9       4.5270     -0.00000
     10       6.0501     -0.00000
     11       6.5564      0.00000
     12       7.1375      0.00000

 k-point    61 :      -0.0500    0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.2471      1.00000
      2      -8.8291      1.00000
      3      -5.8883      1.00000
      4      -3.3527      1.00000
      5      -0.2991      1.00000
      6       0.4988      1.00063
      7       1.7571     -0.00000
      8       3.6595     -0.00000
      9       4.5270     -0.00000
     10       6.0501     -0.00000
     11       6.5564      0.00000
     12       7.1375      0.00000

 k-point    62 :       0.3000   -0.0500    0.0000
  band No.  band energies     occupation 
      1     -10.2471      1.00000
      2      -8.8291      1.00000
      3      -5.8883      1.00000
      4      -3.3527      1.00000
      5      -0.2991      1.00000
      6       0.4988      1.00063
      7       1.7571     -0.00000
      8       3.6595     -0.00000
      9       4.5270     -0.00000
     10       6.0501     -0.00000
     11       6.5564      0.00000
     12       7.1375      0.00000

 k-point    63 :      -0.0500   -0.3500    0.0000
  band No.  band energies     occupation 
      1     -10.2471      1.00000
      2      -8.8291      1.00000
      3      -5.8883      1.00000
      4      -3.3527      1.00000
      5      -0.2991      1.00000
      6       0.4988      1.00063
      7       1.7571     -0.00000
      8       3.6595     -0.00000
      9       4.5270     -0.00000
     10       6.0501     -0.00000
     11       6.5564      0.00000
     12       7.1375      0.00000

 k-point    64 :      -0.3500   -0.3000    0.0000
  band No.  band energies     occupation 
      1     -10.2471      1.00000
      2      -8.8291      1.00000
      3      -5.8883      1.00000
      4      -3.3527      1.00000
      5      -0.2991      1.00000
      6       0.4988      1.00063
      7       1.7571     -0.00000
      8       3.6595     -0.00000
      9       4.5270     -0.00000
     10       6.0501     -0.00000
     11       6.5564      0.00000
     12       7.1375      0.00000

 k-point    65 :       0.4000    0.0500    0.0000
  band No.  band energies     occupation 
      1      -9.2092      1.00000
      2      -7.7729      1.00000
      3      -4.8341      1.00000
      4      -2.5408      1.00000
      5      -1.5288      1.00000
      6      -0.1244      1.00000
      7       1.1641      0.04279
      8       2.7783     -0.00000
      9       4.4058     -0.00000
     10       5.1454     -0.00000
     11       6.4570     -0.00000
     12       7.4779      0.00000

 k-point    66 :       0.3500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.2092      1.00000
      2      -7.7729      1.00000
      3      -4.8341      1.00000
      4      -2.5408      1.00000
      5      -1.5288      1.00000
      6      -0.1244      1.00000
      7       1.1641      0.04279
      8       2.7783     -0.00000
      9       4.4058     -0.00000
     10       5.1454     -0.00000
     11       6.4573     -0.00000
     12       7.4881      0.00000

 k-point    67 :      -0.0500    0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.2092      1.00000
      2      -7.7729      1.00000
      3      -4.8341      1.00000
      4      -2.5408      1.00000
      5      -1.5288      1.00000
      6      -0.1244      1.00000
      7       1.1641      0.04279
      8       2.7783     -0.00000
      9       4.4058     -0.00000
     10       5.1454     -0.00000
     11       6.4570     -0.00000
     12       7.4817      0.00000

 k-point    68 :       0.3500   -0.0500    0.0000
  band No.  band energies     occupation 
      1      -9.2092      1.00000
      2      -7.7729      1.00000
      3      -4.8341      1.00000
      4      -2.5408      1.00000
      5      -1.5288      1.00000
      6      -0.1244      1.00000
      7       1.1641      0.04281
      8       2.7783     -0.00000
      9       4.4058     -0.00000
     10       5.1454     -0.00000
     11       6.4567     -0.00000
     12       7.4552      0.00000

 k-point    69 :      -0.0500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.2092      1.00000
      2      -7.7729      1.00000
      3      -4.8341      1.00000
      4      -2.5408      1.00000
      5      -1.5288      1.00000
      6      -0.1244      1.00000
      7       1.1641      0.04278
      8       2.7783     -0.00000
      9       4.4058     -0.00000
     10       5.1454     -0.00000
     11       6.4573     -0.00000
     12       7.4942      0.00000

 k-point    70 :      -0.4000   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -9.2092      1.00000
      2      -7.7729      1.00000
      3      -4.8341      1.00000
      4      -2.5408      1.00000
      5      -1.5288      1.00000
      6      -0.1244      1.00000
      7       1.1641      0.04278
      8       2.7783     -0.00000
      9       4.4058     -0.00000
     10       5.1454     -0.00000
     11       6.4570     -0.00000
     12       7.4824      0.00000

 k-point    71 :       0.4500    0.0500    0.0000
  band No.  band energies     occupation 
      1      -8.0236      1.00000
      2      -6.5655      1.00000
      3      -3.8226      1.00000
      4      -3.4289      1.00000
      5      -2.1129      1.00000
      6      -0.7369      1.00000
      7       1.0018      0.59480
      8       2.3164     -0.00000
      9       3.4197     -0.00000
     10       5.5076     -0.00000
     11       6.1525     -0.00000
     12       6.5896      0.00000

 k-point    72 :       0.4000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.0236      1.00000
      2      -6.5655      1.00000
      3      -3.8226      1.00000
      4      -3.4289      1.00000
      5      -2.1129      1.00000
      6      -0.7369      1.00000
      7       1.0018      0.59480
      8       2.3164     -0.00000
      9       3.4197     -0.00000
     10       5.5076     -0.00000
     11       6.1525     -0.00000
     12       6.5896      0.00000

 k-point    73 :      -0.0500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.0236      1.00000
      2      -6.5655      1.00000
      3      -3.8226      1.00000
      4      -3.4289      1.00000
      5      -2.1129      1.00000
      6      -0.7369      1.00000
      7       1.0018      0.59480
      8       2.3164     -0.00000
      9       3.4197     -0.00000
     10       5.5076     -0.00000
     11       6.1525     -0.00000
     12       6.5896      0.00000

 k-point    74 :       0.4000   -0.0500    0.0000
  band No.  band energies     occupation 
      1      -8.0236      1.00000
      2      -6.5655      1.00000
      3      -3.8226      1.00000
      4      -3.4289      1.00000
      5      -2.1129      1.00000
      6      -0.7369      1.00000
      7       1.0018      0.59480
      8       2.3164     -0.00000
      9       3.4197     -0.00000
     10       5.5076     -0.00000
     11       6.1525     -0.00000
     12       6.5896      0.00000

 k-point    75 :      -0.0500   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.0236      1.00000
      2      -6.5655      1.00000
      3      -3.8226      1.00000
      4      -3.4289      1.00000
      5      -2.1129      1.00000
      6      -0.7369      1.00000
      7       1.0018      0.59480
      8       2.3164     -0.00000
      9       3.4197     -0.00000
     10       5.5076     -0.00000
     11       6.1525     -0.00000
     12       6.5896      0.00000

 k-point    76 :      -0.4500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -8.0236      1.00000
      2      -6.5655      1.00000
      3      -3.8226      1.00000
      4      -3.4289      1.00000
      5      -2.1129      1.00000
      6      -0.7369      1.00000
      7       1.0018      0.59480
      8       2.3164     -0.00000
      9       3.4197     -0.00000
     10       5.5076     -0.00000
     11       6.1525     -0.00000
     12       6.5896      0.00000

 k-point    77 :       0.5000    0.0500    0.0000
  band No.  band energies     occupation 
      1      -6.6983      1.00000
      2      -5.2621      1.00000
      3      -5.1509      1.00000
      4      -3.7388      1.00000
      5      -2.2488      1.00000
      6      -0.5676      1.00000
      7       0.4861      1.00048
      8       1.9171     -0.00000
      9       3.5044     -0.00000
     10       4.9388     -0.00000
     11       6.0813     -0.00000
     12       6.7428      0.00000

 k-point    78 :       0.4500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.6983      1.00000
      2      -5.2621      1.00000
      3      -5.1509      1.00000
      4      -3.7388      1.00000
      5      -2.2488      1.00000
      6      -0.5676      1.00000
      7       0.4861      1.00048
      8       1.9171     -0.00000
      9       3.5044     -0.00000
     10       4.9388     -0.00000
     11       6.0813     -0.00000
     12       6.7428      0.00000

 k-point    79 :      -0.0500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.6983      1.00000
      2      -5.2621      1.00000
      3      -5.1509      1.00000
      4      -3.7388      1.00000
      5      -2.2488      1.00000
      6      -0.5676      1.00000
      7       0.4861      1.00048
      8       1.9171     -0.00000
      9       3.5044     -0.00000
     10       4.9388     -0.00000
     11       6.0813     -0.00000
     12       6.7428      0.00000

 k-point    80 :       0.4500   -0.0500    0.0000
  band No.  band energies     occupation 
      1      -6.6983      1.00000
      2      -5.2621      1.00000
      3      -5.1509      1.00000
      4      -3.7388      1.00000
      5      -2.2488      1.00000
      6      -0.5676      1.00000
      7       0.4861      1.00048
      8       1.9171     -0.00000
      9       3.5044     -0.00000
     10       4.9388     -0.00000
     11       6.0812     -0.00000
     12       6.7428      0.00000

 k-point    81 :      -0.0500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -6.6983      1.00000
      2      -5.2621      1.00000
      3      -5.1509      1.00000
      4      -3.7388      1.00000
      5      -2.2488      1.00000
      6      -0.5676      1.00000
      7       0.4861      1.00048
      8       1.9171     -0.00000
      9       3.5044     -0.00000
     10       4.9388     -0.00000
     11       6.0813     -0.00000
     12       6.7428      0.00000

 k-point    82 :       0.5000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.6983      1.00000
      2      -5.2621      1.00000
      3      -5.1509      1.00000
      4      -3.7388      1.00000
      5      -2.2488      1.00000
      6      -0.5676      1.00000
      7       0.4861      1.00048
      8       1.9171     -0.00000
      9       3.5044     -0.00000
     10       4.9388     -0.00000
     11       6.0813     -0.00000
     12       6.7428      0.00000

 k-point    83 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.5451      1.00000
      2     -11.1618      1.00000
      3      -8.2450      1.00000
      4      -5.6743      1.00000
      5      -2.2981      1.00000
      6       1.4305     -0.00780
      7       4.0714     -0.00000
      8       5.0692     -0.00000
      9       5.8069     -0.00000
     10       7.1366      0.00000
     11       7.4737      0.00000
     12       7.8109      0.00000

 k-point    84 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.5451      1.00000
      2     -11.1618      1.00000
      3      -8.2450      1.00000
      4      -5.6743      1.00000
      5      -2.2981      1.00000
      6       1.4305     -0.00780
      7       4.0714     -0.00000
      8       5.0692     -0.00000
      9       5.8069     -0.00000
     10       7.1366      0.00000
     11       7.4742      0.00000
     12       7.8112      0.00000

 k-point    85 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.5451      1.00000
      2     -11.1618      1.00000
      3      -8.2450      1.00000
      4      -5.6743      1.00000
      5      -2.2981      1.00000
      6       1.4305     -0.00780
      7       4.0714     -0.00000
      8       5.0692     -0.00000
      9       5.8069     -0.00000
     10       7.1366      0.00000
     11       7.4742      0.00000
     12       7.8112      0.00000

 k-point    86 :       0.2500    0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.0262      1.00000
      2     -10.6358      1.00000
      3      -7.7126      1.00000
      4      -5.1400      1.00000
      5      -1.7750      1.00000
      6       1.8956     -0.00000
      7       4.3750     -0.00000
      8       5.3848     -0.00000
      9       5.6209     -0.00000
     10       6.3005     -0.00000
     11       6.8873      0.00000
     12       7.2493      0.00000

 k-point    87 :       0.1500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -12.0262      1.00000
      2     -10.6358      1.00000
      3      -7.7126      1.00000
      4      -5.1400      1.00000
      5      -1.7750      1.00000
      6       1.8956     -0.00000
      7       4.3750     -0.00000
      8       5.3848     -0.00000
      9       5.6209     -0.00000
     10       6.3005     -0.00000
     11       6.8873      0.00000
     12       7.2493      0.00000

 k-point    88 :      -0.1000    0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.0262      1.00000
      2     -10.6358      1.00000
      3      -7.7126      1.00000
      4      -5.1400      1.00000
      5      -1.7750      1.00000
      6       1.8956     -0.00000
      7       4.3750     -0.00000
      8       5.3848     -0.00000
      9       5.6209     -0.00000
     10       6.3005     -0.00000
     11       6.8873      0.00000
     12       7.2493      0.00000

 k-point    89 :       0.1500   -0.1000    0.0000
  band No.  band energies     occupation 
      1     -12.0262      1.00000
      2     -10.6358      1.00000
      3      -7.7126      1.00000
      4      -5.1400      1.00000
      5      -1.7750      1.00000
      6       1.8956     -0.00000
      7       4.3750     -0.00000
      8       5.3848     -0.00000
      9       5.6209     -0.00000
     10       6.3005     -0.00000
     11       6.8873      0.00000
     12       7.2493      0.00000

 k-point    90 :      -0.1000   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -12.0262      1.00000
      2     -10.6358      1.00000
      3      -7.7126      1.00000
      4      -5.1400      1.00000
      5      -1.7750      1.00000
      6       1.8956     -0.00000
      7       4.3750     -0.00000
      8       5.3848     -0.00000
      9       5.6209     -0.00000
     10       6.3005     -0.00000
     11       6.8873      0.00000
     12       7.2493      0.00000

 k-point    91 :      -0.2500   -0.1500    0.0000
  band No.  band energies     occupation 
      1     -12.0262      1.00000
      2     -10.6358      1.00000
      3      -7.7126      1.00000
      4      -5.1400      1.00000
      5      -1.7750      1.00000
      6       1.8956     -0.00000
      7       4.3750     -0.00000
      8       5.3848     -0.00000
      9       5.6209     -0.00000
     10       6.3005     -0.00000
     11       6.8873      0.00000
     12       7.2493      0.00000

 k-point    92 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.3591      1.00000
      2      -9.9589      1.00000
      3      -7.0280      1.00000
      4      -4.4577      1.00000
      5      -1.1150      1.00000
      6       2.3884     -0.00000
      7       3.4042     -0.00000
      8       4.8397     -0.00000
      9       5.2118     -0.00000
     10       5.9499     -0.00000
     11       6.1977     -0.00000
     12       7.2166      0.00000

 k-point    93 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1     -11.3591      1.00000
      2      -9.9589      1.00000
      3      -7.0280      1.00000
      4      -4.4577      1.00000
      5      -1.1150      1.00000
      6       2.3884     -0.00000
      7       3.4042     -0.00000
      8       4.8397     -0.00000
      9       5.2118     -0.00000
     10       5.9499     -0.00000
     11       6.1977     -0.00000
     12       7.2166      0.00000

 k-point    94 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.3591      1.00000
      2      -9.9589      1.00000
      3      -7.0280      1.00000
      4      -4.4577      1.00000
      5      -1.1150      1.00000
      6       2.3884     -0.00000
      7       3.4042     -0.00000
      8       4.8397     -0.00000
      9       5.2118     -0.00000
     10       5.9499     -0.00000
     11       6.1977     -0.00000
     12       7.2166      0.00000

 k-point    95 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1     -11.3591      1.00000
      2      -9.9589      1.00000
      3      -7.0280      1.00000
      4      -4.4577      1.00000
      5      -1.1150      1.00000
      6       2.3884     -0.00000
      7       3.4042     -0.00000
      8       4.8397     -0.00000
      9       5.2118     -0.00000
     10       5.9499     -0.00000
     11       6.1977     -0.00000
     12       7.2166      0.00000

 k-point    96 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1     -11.3591      1.00000
      2      -9.9589      1.00000
      3      -7.0280      1.00000
      4      -4.4577      1.00000
      5      -1.1150      1.00000
      6       2.3884     -0.00000
      7       3.4042     -0.00000
      8       4.8397     -0.00000
      9       5.2118     -0.00000
     10       5.9499     -0.00000
     11       6.1977     -0.00000
     12       7.2166      0.00000

 k-point    97 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -11.3591      1.00000
      2      -9.9589      1.00000
      3      -7.0280      1.00000
      4      -4.4577      1.00000
      5      -1.1150      1.00000
      6       2.3884     -0.00000
      7       3.4042     -0.00000
      8       4.8397     -0.00000
      9       5.2118     -0.00000
     10       5.9499     -0.00000
     11       6.1977     -0.00000
     12       7.2166      0.00000

 k-point    98 :       0.3500    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5437      1.00000
      2      -9.1306      1.00000
      3      -6.1918      1.00000
      4      -3.6378      1.00000
      5      -0.3663      1.00000
      6       1.3679     -0.01803
      7       2.7245     -0.00000
      8       3.5149     -0.00000
      9       5.1664     -0.00000
     10       5.6017     -0.00000
     11       6.1071     -0.00000
     12       6.8665      0.00000

 k-point    99 :       0.2500    0.3500    0.0000
  band No.  band energies     occupation 
      1     -10.5437      1.00000
      2      -9.1306      1.00000
      3      -6.1918      1.00000
      4      -3.6378      1.00000
      5      -0.3663      1.00000
      6       1.3679     -0.01803
      7       2.7245     -0.00000
      8       3.5149     -0.00000
      9       5.1664     -0.00000
     10       5.6017     -0.00000
     11       6.1071     -0.00000
     12       6.8665      0.00000

 k-point   100 :      -0.1000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.5437      1.00000
      2      -9.1306      1.00000
      3      -6.1918      1.00000
      4      -3.6378      1.00000
      5      -0.3663      1.00000
      6       1.3679     -0.01803
      7       2.7245     -0.00000
      8       3.5149     -0.00000
      9       5.1664     -0.00000
     10       5.6017     -0.00000
     11       6.1071     -0.00000
     12       6.8665      0.00000

 k-point   101 :       0.2500   -0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5437      1.00000
      2      -9.1306      1.00000
      3      -6.1918      1.00000
      4      -3.6378      1.00000
      5      -0.3663      1.00000
      6       1.3679     -0.01803
      7       2.7245     -0.00000
      8       3.5149     -0.00000
      9       5.1664     -0.00000
     10       5.6017     -0.00000
     11       6.1071     -0.00000
     12       6.8665      0.00000

 k-point   102 :      -0.1000   -0.3500    0.0000
  band No.  band energies     occupation 
      1     -10.5437      1.00000
      2      -9.1306      1.00000
      3      -6.1918      1.00000
      4      -3.6378      1.00000
      5      -0.3663      1.00000
      6       1.3679     -0.01803
      7       2.7245     -0.00000
      8       3.5149     -0.00000
      9       5.1664     -0.00000
     10       5.6017     -0.00000
     11       6.1071     -0.00000
     12       6.8665      0.00000

 k-point   103 :      -0.3500   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.5437      1.00000
      2      -9.1306      1.00000
      3      -6.1918      1.00000
      4      -3.6378      1.00000
      5      -0.3663      1.00000
      6       1.3679     -0.01803
      7       2.7245     -0.00000
      8       3.5149     -0.00000
      9       5.1664     -0.00000
     10       5.6017     -0.00000
     11       6.1071     -0.00000
     12       6.8665      0.00000

 k-point   104 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.5800      1.00000
      2      -8.1503      1.00000
      3      -5.2079      1.00000
      4      -2.7312      1.00000
      5      -0.6596      1.00000
      6       0.6126      1.00659
      7       1.1629      0.04578
      8       3.7337     -0.00000
      9       4.0968     -0.00000
     10       4.9690     -0.00000
     11       5.9948     -0.00000
     12       6.6967      0.00000

 k-point   105 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.5800      1.00000
      2      -8.1503      1.00000
      3      -5.2079      1.00000
      4      -2.7312      1.00000
      5      -0.6596      1.00000
      6       0.6126      1.00659
      7       1.1629      0.04578
      8       3.7337     -0.00000
      9       4.0968     -0.00000
     10       4.9690     -0.00000
     11       5.9948     -0.00000
     12       6.6967      0.00000

 k-point   106 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.5800      1.00000
      2      -8.1503      1.00000
      3      -5.2079      1.00000
      4      -2.7312      1.00000
      5      -0.6596      1.00000
      6       0.6126      1.00659
      7       1.1629      0.04578
      8       3.7337     -0.00000
      9       4.0968     -0.00000
     10       4.9690     -0.00000
     11       5.9948     -0.00000
     12       6.6967      0.00000

 k-point   107 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.5800      1.00000
      2      -8.1503      1.00000
      3      -5.2079      1.00000
      4      -2.7312      1.00000
      5      -0.6596      1.00000
      6       0.6126      1.00659
      7       1.1629      0.04578
      8       3.7337     -0.00000
      9       4.0968     -0.00000
     10       4.9690     -0.00000
     11       5.9948     -0.00000
     12       6.6967      0.00000

 k-point   108 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.5800      1.00000
      2      -8.1503      1.00000
      3      -5.2079      1.00000
      4      -2.7312      1.00000
      5      -0.6596      1.00000
      6       0.6126      1.00659
      7       1.1629      0.04578
      8       3.7337     -0.00000
      9       4.0968     -0.00000
     10       4.9690     -0.00000
     11       5.9948     -0.00000
     12       6.6967      0.00000

 k-point   109 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -9.5800      1.00000
      2      -8.1503      1.00000
      3      -5.2079      1.00000
      4      -2.7312      1.00000
      5      -0.6596      1.00000
      6       0.6126      1.00659
      7       1.1629      0.04578
      8       3.7337     -0.00000
      9       4.0968     -0.00000
     10       4.9690     -0.00000
     11       5.9948     -0.00000
     12       6.6967      0.00000

 k-point   110 :       0.4500    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.4681      1.00000
      2      -7.0181      1.00000
      3      -4.0994      1.00000
      4      -2.6658      1.00000
      5      -1.5607      1.00000
      6      -0.6249      1.00000
      7       1.6541     -0.00004
      8       2.2178     -0.00000
      9       4.0046     -0.00000
     10       4.8557     -0.00000
     11       5.2943     -0.00000
     12       6.3525     -0.00000

 k-point   111 :       0.3500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.4681      1.00000
      2      -7.0181      1.00000
      3      -4.0994      1.00000
      4      -2.6658      1.00000
      5      -1.5607      1.00000
      6      -0.6249      1.00000
      7       1.6541     -0.00004
      8       2.2178     -0.00000
      9       4.0046     -0.00000
     10       4.8557     -0.00000
     11       5.2943     -0.00000
     12       6.3525     -0.00000

 k-point   112 :      -0.1000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -8.4681      1.00000
      2      -7.0181      1.00000
      3      -4.0994      1.00000
      4      -2.6658      1.00000
      5      -1.5607      1.00000
      6      -0.6249      1.00000
      7       1.6541     -0.00004
      8       2.2178     -0.00000
      9       4.0046     -0.00000
     10       4.8557     -0.00000
     11       5.2943     -0.00000
     12       6.3525     -0.00000

 k-point   113 :       0.3500   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.4681      1.00000
      2      -7.0181      1.00000
      3      -4.0994      1.00000
      4      -2.6658      1.00000
      5      -1.5607      1.00000
      6      -0.6249      1.00000
      7       1.6541     -0.00004
      8       2.2178     -0.00000
      9       4.0046     -0.00000
     10       4.8557     -0.00000
     11       5.2943     -0.00000
     12       6.3525     -0.00000

 k-point   114 :      -0.1000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.4681      1.00000
      2      -7.0181      1.00000
      3      -4.0994      1.00000
      4      -2.6658      1.00000
      5      -1.5607      1.00000
      6      -0.6249      1.00000
      7       1.6541     -0.00004
      8       2.2178     -0.00000
      9       4.0046     -0.00000
     10       4.8557     -0.00000
     11       5.2943     -0.00000
     12       6.3525     -0.00000

 k-point   115 :      -0.4500   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -8.4681      1.00000
      2      -7.0181      1.00000
      3      -4.0994      1.00000
      4      -2.6658      1.00000
      5      -1.5607      1.00000
      6      -0.6249      1.00000
      7       1.6541     -0.00004
      8       2.2178     -0.00000
      9       4.0046     -0.00000
     10       4.8557     -0.00000
     11       5.2943     -0.00000
     12       6.3525     -0.00000

 k-point   116 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.2105      1.00000
      2      -5.7375      1.00000
      3      -4.2720      1.00000
      4      -3.0097      1.00000
      5      -2.4914      1.00000
      6      -0.1180      1.00000
      7       0.4400      1.00014
      8       2.6610     -0.00000
      9       3.0852     -0.00000
     10       4.5506     -0.00000
     11       5.6051     -0.00000
     12       5.9988     -0.00000

 k-point   117 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.2105      1.00000
      2      -5.7375      1.00000
      3      -4.2720      1.00000
      4      -3.0097      1.00000
      5      -2.4914      1.00000
      6      -0.1180      1.00000
      7       0.4400      1.00014
      8       2.6610     -0.00000
      9       3.0852     -0.00000
     10       4.5506     -0.00000
     11       5.6051     -0.00000
     12       5.9988     -0.00000

 k-point   118 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2105      1.00000
      2      -5.7375      1.00000
      3      -4.2720      1.00000
      4      -3.0097      1.00000
      5      -2.4914      1.00000
      6      -0.1180      1.00000
      7       0.4400      1.00014
      8       2.6610     -0.00000
      9       3.0852     -0.00000
     10       4.5506     -0.00000
     11       5.6051     -0.00000
     12       5.9988     -0.00000

 k-point   119 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.2105      1.00000
      2      -5.7375      1.00000
      3      -4.2720      1.00000
      4      -3.0097      1.00000
      5      -2.4914      1.00000
      6      -0.1180      1.00000
      7       0.4400      1.00014
      8       2.6610     -0.00000
      9       3.0852     -0.00000
     10       4.5506     -0.00000
     11       5.6051     -0.00000
     12       5.9988     -0.00000

 k-point   120 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.2105      1.00000
      2      -5.7375      1.00000
      3      -4.2720      1.00000
      4      -3.0097      1.00000
      5      -2.4914      1.00000
      6      -0.1180      1.00000
      7       0.4400      1.00014
      8       2.6610     -0.00000
      9       3.0852     -0.00000
     10       4.5506     -0.00000
     11       5.6051     -0.00000
     12       5.9988     -0.00000

 k-point   121 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2105      1.00000
      2      -5.7375      1.00000
      3      -4.2720      1.00000
      4      -3.0097      1.00000
      5      -2.4914      1.00000
      6      -0.1180      1.00000
      7       0.4400      1.00014
      8       2.6610     -0.00000
      9       3.0852     -0.00000
     10       4.5506     -0.00000
     11       5.6051     -0.00000
     12       5.9988     -0.00000

 k-point   122 :      -0.4500    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.9379      1.00000
      2      -5.6650      1.00000
      3      -4.3733      1.00000
      4      -4.2525      1.00000
      5      -1.7019      1.00000
      6      -0.8163      1.00000
      7       1.0799      0.27092
      8       1.5251     -0.00117
      9       3.8765     -0.00000
     10       4.5904     -0.00000
     11       4.7227     -0.00000
     12       5.8846     -0.00000

 k-point   123 :       0.4500   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.9379      1.00000
      2      -5.6650      1.00000
      3      -4.3733      1.00000
      4      -4.2525      1.00000
      5      -1.7019      1.00000
      6      -0.8163      1.00000
      7       1.0799      0.27093
      8       1.5251     -0.00117
      9       3.8765     -0.00000
     10       4.5904     -0.00000
     11       4.7227     -0.00000
     12       5.8846     -0.00000

 k-point   124 :      -0.1000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -5.9379      1.00000
      2      -5.6650      1.00000
      3      -4.3733      1.00000
      4      -4.2525      1.00000
      5      -1.7019      1.00000
      6      -0.8163      1.00000
      7       1.0799      0.27093
      8       1.5251     -0.00117
      9       3.8765     -0.00000
     10       4.5904     -0.00000
     11       4.7227     -0.00000
     12       5.8846     -0.00000

 k-point   125 :       0.3000    0.1500    0.0000
  band No.  band energies     occupation 
      1     -11.4332      1.00000
      2     -10.0342      1.00000
      3      -7.1041      1.00000
      4      -4.5329      1.00000
      5      -1.1859      1.00000
      6       2.3820     -0.00000
      7       4.2028     -0.00000
      8       4.7831     -0.00000
      9       5.4012     -0.00000
     10       5.9364     -0.00000
     11       6.1417     -0.00000
     12       6.2582     -0.00000

 k-point   126 :       0.1500    0.3000    0.0000
  band No.  band energies     occupation 
      1     -11.4332      1.00000
      2     -10.0342      1.00000
      3      -7.1041      1.00000
      4      -4.5329      1.00000
      5      -1.1859      1.00000
      6       2.3820     -0.00000
      7       4.2028     -0.00000
      8       4.7831     -0.00000
      9       5.4012     -0.00000
     10       5.9364     -0.00000
     11       6.1417     -0.00000
     12       6.2582     -0.00000

 k-point   127 :      -0.1500    0.1500    0.0000
  band No.  band energies     occupation 
      1     -11.4332      1.00000
      2     -10.0342      1.00000
      3      -7.1041      1.00000
      4      -4.5329      1.00000
      5      -1.1859      1.00000
      6       2.3820     -0.00000
      7       4.2028     -0.00000
      8       4.7831     -0.00000
      9       5.4012     -0.00000
     10       5.9364     -0.00000
     11       6.1417     -0.00000
     12       6.2582     -0.00000

 k-point   128 :       0.3500    0.1500    0.0000
  band No.  band energies     occupation 
      1     -10.6920      1.00000
      2      -9.2814      1.00000
      3      -6.3438      1.00000
      4      -3.7831      1.00000
      5      -0.4760      1.00000
      6       2.4200     -0.00000
      7       3.1180     -0.00000
      8       3.9491     -0.00000
      9       4.2992     -0.00000
     10       5.4323     -0.00000
     11       5.8883     -0.00000
     12       6.7985      0.00000

 k-point   129 :       0.2000    0.3500    0.0000
  band No.  band energies     occupation 
      1     -10.6920      1.00000
      2      -9.2814      1.00000
      3      -6.3438      1.00000
      4      -3.7831      1.00000
      5      -0.4760      1.00000
      6       2.4200     -0.00000
      7       3.1180     -0.00000
      8       3.9491     -0.00000
      9       4.2992     -0.00000
     10       5.4323     -0.00000
     11       5.8883     -0.00000
     12       6.7985      0.00000

 k-point   130 :      -0.1500    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.6920      1.00000
      2      -9.2814      1.00000
      3      -6.3438      1.00000
      4      -3.7831      1.00000
      5      -0.4760      1.00000
      6       2.4200     -0.00000
      7       3.1180     -0.00000
      8       3.9491     -0.00000
      9       4.2992     -0.00000
     10       5.4323     -0.00000
     11       5.8883     -0.00000
     12       6.7985      0.00000

 k-point   131 :       0.2000   -0.1500    0.0000
  band No.  band energies     occupation 
      1     -10.6920      1.00000
      2      -9.2814      1.00000
      3      -6.3438      1.00000
      4      -3.7831      1.00000
      5      -0.4760      1.00000
      6       2.4200     -0.00000
      7       3.1180     -0.00000
      8       3.9491     -0.00000
      9       4.2992     -0.00000
     10       5.4323     -0.00000
     11       5.8883     -0.00000
     12       6.7985      0.00000

 k-point   132 :      -0.1500   -0.3500    0.0000
  band No.  band energies     occupation 
      1     -10.6920      1.00000
      2      -9.2814      1.00000
      3      -6.3438      1.00000
      4      -3.7831      1.00000
      5      -0.4760      1.00000
      6       2.4200     -0.00000
      7       3.1180     -0.00000
      8       3.9491     -0.00000
      9       4.2992     -0.00000
     10       5.4323     -0.00000
     11       5.8883     -0.00000
     12       6.7985      0.00000

 k-point   133 :      -0.3500   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.6920      1.00000
      2      -9.2814      1.00000
      3      -6.3438      1.00000
      4      -3.7831      1.00000
      5      -0.4760      1.00000
      6       2.4200     -0.00000
      7       3.1180     -0.00000
      8       3.9491     -0.00000
      9       4.2992     -0.00000
     10       5.4323     -0.00000
     11       5.8883     -0.00000
     12       6.7985      0.00000

 k-point   134 :       0.4000    0.1500    0.0000
  band No.  band energies     occupation 
      1      -9.8025      1.00000
      2      -8.3768      1.00000
      3      -5.4339      1.00000
      4      -2.9130      1.00000
      5       0.1140      1.00000
      6       0.9161      0.89448
      7       2.1676     -0.00000
      8       3.2429     -0.00000
      9       4.1312     -0.00000
     10       4.7034     -0.00000
     11       5.2879     -0.00000
     12       6.5622      0.00000

 k-point   135 :       0.2500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.8025      1.00000
      2      -8.3768      1.00000
      3      -5.4339      1.00000
      4      -2.9130      1.00000
      5       0.1140      1.00000
      6       0.9161      0.89449
      7       2.1676     -0.00000
      8       3.2429     -0.00000
      9       4.1312     -0.00000
     10       4.7034     -0.00000
     11       5.2879     -0.00000
     12       6.5622      0.00000

 k-point   136 :      -0.1500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.8025      1.00000
      2      -8.3768      1.00000
      3      -5.4339      1.00000
      4      -2.9130      1.00000
      5       0.1140      1.00000
      6       0.9161      0.89449
      7       2.1676     -0.00000
      8       3.2429     -0.00000
      9       4.1312     -0.00000
     10       4.7034     -0.00000
     11       5.2879     -0.00000
     12       6.5622      0.00000

 k-point   137 :       0.2500   -0.1500    0.0000
  band No.  band energies     occupation 
      1      -9.8025      1.00000
      2      -8.3768      1.00000
      3      -5.4339      1.00000
      4      -2.9130      1.00000
      5       0.1140      1.00000
      6       0.9161      0.89448
      7       2.1676     -0.00000
      8       3.2429     -0.00000
      9       4.1312     -0.00000
     10       4.7034     -0.00000
     11       5.2879     -0.00000
     12       6.5622      0.00000

 k-point   138 :      -0.1500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.8025      1.00000
      2      -8.3768      1.00000
      3      -5.4339      1.00000
      4      -2.9130      1.00000
      5       0.1140      1.00000
      6       0.9161      0.89449
      7       2.1676     -0.00000
      8       3.2429     -0.00000
      9       4.1312     -0.00000
     10       4.7034     -0.00000
     11       5.2879     -0.00000
     12       6.5622      0.00000

 k-point   139 :      -0.4000   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.8025      1.00000
      2      -8.3768      1.00000
      3      -5.4339      1.00000
      4      -2.9130      1.00000
      5       0.1140      1.00000
      6       0.9161      0.89449
      7       2.1676     -0.00000
      8       3.2429     -0.00000
      9       4.1312     -0.00000
     10       4.7034     -0.00000
     11       5.2879     -0.00000
     12       6.5622      0.00000

 k-point   140 :       0.4500    0.1500    0.0000
  band No.  band energies     occupation 
      1      -8.7647      1.00000
      2      -7.3201      1.00000
      3      -4.3837      1.00000
      4      -2.1217      1.00000
      5      -1.0914      1.00000
      6       0.3049      1.00000
      7       1.5157     -0.00143
      8       2.8526     -0.00000
      9       3.2765     -0.00000
     10       4.3683     -0.00000
     11       5.0580     -0.00000
     12       5.8945     -0.00000

 k-point   141 :       0.3000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.7647      1.00000
      2      -7.3201      1.00000
      3      -4.3837      1.00000
      4      -2.1217      1.00000
      5      -1.0914      1.00000
      6       0.3049      1.00000
      7       1.5157     -0.00143
      8       2.8526     -0.00000
      9       3.2765     -0.00000
     10       4.3683     -0.00000
     11       5.0580     -0.00000
     12       5.8945     -0.00000

 k-point   142 :      -0.1500    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7647      1.00000
      2      -7.3201      1.00000
      3      -4.3837      1.00000
      4      -2.1217      1.00000
      5      -1.0914      1.00000
      6       0.3049      1.00000
      7       1.5157     -0.00143
      8       2.8526     -0.00000
      9       3.2765     -0.00000
     10       4.3683     -0.00000
     11       5.0580     -0.00000
     12       5.8945     -0.00000

 k-point   143 :       0.3000   -0.1500    0.0000
  band No.  band energies     occupation 
      1      -8.7647      1.00000
      2      -7.3201      1.00000
      3      -4.3837      1.00000
      4      -2.1217      1.00000
      5      -1.0914      1.00000
      6       0.3049      1.00000
      7       1.5157     -0.00143
      8       2.8526     -0.00000
      9       3.2765     -0.00000
     10       4.3683     -0.00000
     11       5.0580     -0.00000
     12       5.8945     -0.00000

 k-point   144 :      -0.1500   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.7647      1.00000
      2      -7.3201      1.00000
      3      -4.3837      1.00000
      4      -2.1217      1.00000
      5      -1.0914      1.00000
      6       0.3049      1.00000
      7       1.5157     -0.00143
      8       2.8526     -0.00000
      9       3.2765     -0.00000
     10       4.3683     -0.00000
     11       5.0580     -0.00000
     12       5.8945     -0.00000

 k-point   145 :      -0.4500   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7647      1.00000
      2      -7.3201      1.00000
      3      -4.3837      1.00000
      4      -2.1217      1.00000
      5      -1.0914      1.00000
      6       0.3049      1.00000
      7       1.5157     -0.00143
      8       2.8526     -0.00000
      9       3.2765     -0.00000
     10       4.3683     -0.00000
     11       5.0580     -0.00000
     12       5.8945     -0.00000

 k-point   146 :       0.5000    0.1500    0.0000
  band No.  band energies     occupation 
      1      -7.5795      1.00000
      2      -6.1128      1.00000
      3      -3.3940      1.00000
      4      -2.9805      1.00000
      5      -1.6737      1.00000
      6      -0.3298      1.00000
      7       1.3350     -0.02532
      8       2.4196     -0.00000
      9       2.9515     -0.00000
     10       3.8609     -0.00000
     11       4.5420     -0.00000
     12       6.1053     -0.00000

 k-point   147 :       0.3500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.5795      1.00000
      2      -6.1128      1.00000
      3      -3.3940      1.00000
      4      -2.9805      1.00000
      5      -1.6737      1.00000
      6      -0.3298      1.00000
      7       1.3350     -0.02532
      8       2.4196     -0.00000
      9       2.9515     -0.00000
     10       3.8609     -0.00000
     11       4.5420     -0.00000
     12       6.1053     -0.00000

 k-point   148 :      -0.1500    0.3500    0.0000
  band No.  band energies     occupation 
      1      -7.5795      1.00000
      2      -6.1128      1.00000
      3      -3.3940      1.00000
      4      -2.9805      1.00000
      5      -1.6737      1.00000
      6      -0.3298      1.00000
      7       1.3350     -0.02532
      8       2.4196     -0.00000
      9       2.9515     -0.00000
     10       3.8609     -0.00000
     11       4.5420     -0.00000
     12       6.1053     -0.00000

 k-point   149 :       0.3500   -0.1500    0.0000
  band No.  band energies     occupation 
      1      -7.5795      1.00000
      2      -6.1128      1.00000
      3      -3.3940      1.00000
      4      -2.9805      1.00000
      5      -1.6737      1.00000
      6      -0.3298      1.00000
      7       1.3350     -0.02532
      8       2.4196     -0.00000
      9       2.9515     -0.00000
     10       3.8609     -0.00000
     11       4.5420     -0.00000
     12       6.1053     -0.00000

 k-point   150 :      -0.1500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.5795      1.00000
      2      -6.1128      1.00000
      3      -3.3940      1.00000
      4      -2.9805      1.00000
      5      -1.6737      1.00000
      6      -0.3298      1.00000
      7       1.3350     -0.02532
      8       2.4196     -0.00000
      9       2.9515     -0.00000
     10       3.8609     -0.00000
     11       4.5420     -0.00000
     12       6.1053     -0.00000

 k-point   151 :       0.5000   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -7.5795      1.00000
      2      -6.1128      1.00000
      3      -3.3940      1.00000
      4      -2.9805      1.00000
      5      -1.6737      1.00000
      6      -0.3298      1.00000
      7       1.3350     -0.02532
      8       2.4196     -0.00000
      9       2.9515     -0.00000
     10       3.8609     -0.00000
     11       4.5420     -0.00000
     12       6.1053     -0.00000

 k-point   152 :      -0.4500    0.1500    0.0000
  band No.  band energies     occupation 
      1      -6.2555      1.00000
      2      -4.8160      1.00000
      3      -4.7071      1.00000
      4      -3.2935      1.00000
      5      -1.8104      1.00000
      6      -0.1408      1.00000
      7       0.7722      1.03528
      8       2.0093     -0.00000
      9       2.9521     -0.00000
     10       3.9551     -0.00000
     11       4.3230     -0.00000
     12       5.4187     -0.00000

 k-point   153 :       0.4000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.2555      1.00000
      2      -4.8160      1.00000
      3      -4.7071      1.00000
      4      -3.2935      1.00000
      5      -1.8104      1.00000
      6      -0.1408      1.00000
      7       0.7722      1.03528
      8       2.0093     -0.00000
      9       2.9521     -0.00000
     10       3.9551     -0.00000
     11       4.3230     -0.00000
     12       5.4187     -0.00000

 k-point   154 :      -0.1500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.2555      1.00000
      2      -4.8160      1.00000
      3      -4.7071      1.00000
      4      -3.2935      1.00000
      5      -1.8104      1.00000
      6      -0.1408      1.00000
      7       0.7722      1.03528
      8       2.0093     -0.00000
      9       2.9521     -0.00000
     10       3.9551     -0.00000
     11       4.3230     -0.00000
     12       5.4187     -0.00000

 k-point   155 :       0.4000   -0.1500    0.0000
  band No.  band energies     occupation 
      1      -6.2555      1.00000
      2      -4.8160      1.00000
      3      -4.7071      1.00000
      4      -3.2935      1.00000
      5      -1.8104      1.00000
      6      -0.1408      1.00000
      7       0.7722      1.03528
      8       2.0093     -0.00000
      9       2.9521     -0.00000
     10       3.9551     -0.00000
     11       4.3230     -0.00000
     12       5.4187     -0.00000

 k-point   156 :      -0.1500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.2555      1.00000
      2      -4.8160      1.00000
      3      -4.7071      1.00000
      4      -3.2935      1.00000
      5      -1.8104      1.00000
      6      -0.1408      1.00000
      7       0.7722      1.03528
      8       2.0093     -0.00000
      9       2.9521     -0.00000
     10       3.9551     -0.00000
     11       4.3230     -0.00000
     12       5.4187     -0.00000

 k-point   157 :       0.4500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.2555      1.00000
      2      -4.8160      1.00000
      3      -4.7071      1.00000
      4      -3.2935      1.00000
      5      -1.8104      1.00000
      6      -0.1408      1.00000
      7       0.7722      1.03528
      8       2.0093     -0.00000
      9       2.9521     -0.00000
     10       3.9551     -0.00000
     11       4.3230     -0.00000
     12       5.4187     -0.00000

 k-point   158 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.8767      1.00000
      2      -8.4523      1.00000
      3      -5.5095      1.00000
      4      -2.9783      1.00000
      5       0.2231      1.00000
      6       1.9053     -0.00000
      7       2.0549     -0.00000
      8       3.2722     -0.00000
      9       3.4739     -0.00000
     10       4.3342     -0.00000
     11       5.9198     -0.00000
     12       6.3513     -0.00000

 k-point   159 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -9.8767      1.00000
      2      -8.4523      1.00000
      3      -5.5095      1.00000
      4      -2.9783      1.00000
      5       0.2231      1.00000
      6       1.9053     -0.00000
      7       2.0549     -0.00000
      8       3.2722     -0.00000
      9       3.4739     -0.00000
     10       4.3342     -0.00000
     11       5.9198     -0.00000
     12       6.3513     -0.00000

 k-point   160 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.8767      1.00000
      2      -8.4523      1.00000
      3      -5.5095      1.00000
      4      -2.9783      1.00000
      5       0.2231      1.00000
      6       1.9053     -0.00000
      7       2.0549     -0.00000
      8       3.2722     -0.00000
      9       3.4739     -0.00000
     10       4.3342     -0.00000
     11       5.9198     -0.00000
     12       6.3513     -0.00000

 k-point   161 :       0.4500    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.9131      1.00000
      2      -7.4712      1.00000
      3      -4.5304      1.00000
      4      -2.1022      1.00000
      5      -0.0366      1.00000
      6       1.0333      0.46342
      7       1.5607     -0.00050
      8       1.9174     -0.00000
      9       2.9621     -0.00000
     10       4.3723     -0.00000
     11       4.9730     -0.00000
     12       5.8850     -0.00000

 k-point   162 :       0.2500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.9131      1.00000
      2      -7.4712      1.00000
      3      -4.5304      1.00000
      4      -2.1022      1.00000
      5      -0.0366      1.00000
      6       1.0333      0.46343
      7       1.5607     -0.00050
      8       1.9174     -0.00000
      9       2.9621     -0.00000
     10       4.3723     -0.00000
     11       4.9730     -0.00000
     12       5.8850     -0.00000

 k-point   163 :      -0.2000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9131      1.00000
      2      -7.4712      1.00000
      3      -4.5304      1.00000
      4      -2.1022      1.00000
      5      -0.0366      1.00000
      6       1.0333      0.46344
      7       1.5607     -0.00050
      8       1.9174     -0.00000
      9       2.9621     -0.00000
     10       4.3723     -0.00000
     11       4.9730     -0.00000
     12       5.8850     -0.00000

 k-point   164 :       0.2500   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.9131      1.00000
      2      -7.4712      1.00000
      3      -4.5304      1.00000
      4      -2.1022      1.00000
      5      -0.0366      1.00000
      6       1.0333      0.46342
      7       1.5607     -0.00050
      8       1.9174     -0.00000
      9       2.9621     -0.00000
     10       4.3723     -0.00000
     11       4.9730     -0.00000
     12       5.8850     -0.00000

 k-point   165 :      -0.2000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -8.9131      1.00000
      2      -7.4712      1.00000
      3      -4.5304      1.00000
      4      -2.1022      1.00000
      5      -0.0366      1.00000
      6       1.0333      0.46342
      7       1.5607     -0.00050
      8       1.9174     -0.00000
      9       2.9621     -0.00000
     10       4.3723     -0.00000
     11       4.9730     -0.00000
     12       5.8850     -0.00000

 k-point   166 :      -0.4500   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.9131      1.00000
      2      -7.4712      1.00000
      3      -4.5304      1.00000
      4      -2.1022      1.00000
      5      -0.0366      1.00000
      6       1.0333      0.46344
      7       1.5607     -0.00050
      8       1.9174     -0.00000
      9       2.9621     -0.00000
     10       4.3723     -0.00000
     11       4.9730     -0.00000
     12       5.8850     -0.00000

 k-point   167 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.8016      1.00000
      2      -6.3388      1.00000
      3      -3.4348      1.00000
      4      -2.0324      1.00000
      5      -0.9437      1.00000
      6      -0.0247      1.00000
      7       1.0264      0.49283
      8       2.2026     -0.00000
      9       2.7780     -0.00000
     10       3.0027     -0.00000
     11       5.0394     -0.00000
     12       5.6275     -0.00000

 k-point   168 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.8016      1.00000
      2      -6.3388      1.00000
      3      -3.4348      1.00000
      4      -2.0324      1.00000
      5      -0.9437      1.00000
      6      -0.0247      1.00000
      7       1.0264      0.49283
      8       2.2026     -0.00000
      9       2.7780     -0.00000
     10       3.0027     -0.00000
     11       5.0394     -0.00000
     12       5.6275     -0.00000

 k-point   169 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.8016      1.00000
      2      -6.3388      1.00000
      3      -3.4348      1.00000
      4      -2.0324      1.00000
      5      -0.9437      1.00000
      6      -0.0247      1.00000
      7       1.0264      0.49283
      8       2.2026     -0.00000
      9       2.7780     -0.00000
     10       3.0027     -0.00000
     11       5.0394     -0.00000
     12       5.6275     -0.00000

 k-point   170 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.8016      1.00000
      2      -6.3388      1.00000
      3      -3.4348      1.00000
      4      -2.0324      1.00000
      5      -0.9437      1.00000
      6      -0.0247      1.00000
      7       1.0264      0.49283
      8       2.2026     -0.00000
      9       2.7780     -0.00000
     10       3.0027     -0.00000
     11       5.0394     -0.00000
     12       5.6275     -0.00000

 k-point   171 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.8016      1.00000
      2      -6.3388      1.00000
      3      -3.4348      1.00000
      4      -2.0324      1.00000
      5      -0.9437      1.00000
      6      -0.0247      1.00000
      7       1.0264      0.49283
      8       2.2026     -0.00000
      9       2.7780     -0.00000
     10       3.0027     -0.00000
     11       5.0394     -0.00000
     12       5.6275     -0.00000

 k-point   172 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.8016      1.00000
      2      -6.3388      1.00000
      3      -3.4348      1.00000
      4      -2.0324      1.00000
      5      -0.9437      1.00000
      6      -0.0247      1.00000
      7       1.0264      0.49283
      8       2.2026     -0.00000
      9       2.7780     -0.00000
     10       3.0027     -0.00000
     11       5.0394     -0.00000
     12       5.6275     -0.00000

 k-point   173 :      -0.4500    0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.5454      1.00000
      2      -5.0596      1.00000
      3      -3.6227      1.00000
      4      -2.3538      1.00000
      5      -1.8276      1.00000
      6       0.2212      1.00000
      7       0.7236      1.02745
      8       1.3401     -0.02413
      9       2.5103     -0.00000
     10       3.6329     -0.00000
     11       3.8749     -0.00000
     12       5.3899     -0.00000

 k-point   174 :       0.3500   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.5454      1.00000
      2      -5.0596      1.00000
      3      -3.6227      1.00000
      4      -2.3538      1.00000
      5      -1.8276      1.00000
      6       0.2212      1.00000
      7       0.7236      1.02745
      8       1.3401     -0.02413
      9       2.5103     -0.00000
     10       3.6329     -0.00000
     11       3.8749     -0.00000
     12       5.3899     -0.00000

 k-point   175 :      -0.2000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -6.5454      1.00000
      2      -5.0596      1.00000
      3      -3.6227      1.00000
      4      -2.3538      1.00000
      5      -1.8276      1.00000
      6       0.2212      1.00000
      7       0.7236      1.02745
      8       1.3401     -0.02413
      9       2.5103     -0.00000
     10       3.6329     -0.00000
     11       3.8749     -0.00000
     12       5.3899     -0.00000

 k-point   176 :       0.3500   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.5454      1.00000
      2      -5.0596      1.00000
      3      -3.6227      1.00000
      4      -2.3538      1.00000
      5      -1.8276      1.00000
      6       0.2212      1.00000
      7       0.7236      1.02745
      8       1.3401     -0.02413
      9       2.5103     -0.00000
     10       3.6329     -0.00000
     11       3.8749     -0.00000
     12       5.3899     -0.00000

 k-point   177 :      -0.2000    0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.5454      1.00000
      2      -5.0596      1.00000
      3      -3.6227      1.00000
      4      -2.3538      1.00000
      5      -1.8276      1.00000
      6       0.2212      1.00000
      7       0.7236      1.02745
      8       1.3401     -0.02413
      9       2.5103     -0.00000
     10       3.6329     -0.00000
     11       3.8749     -0.00000
     12       5.3899     -0.00000

 k-point   178 :       0.4500   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -6.5454      1.00000
      2      -5.0596      1.00000
      3      -3.6227      1.00000
      4      -2.3538      1.00000
      5      -1.8276      1.00000
      6       0.2212      1.00000
      7       0.7236      1.02745
      8       1.3401     -0.02413
      9       2.5103     -0.00000
     10       3.6329     -0.00000
     11       3.8749     -0.00000
     12       5.3899     -0.00000

 k-point   179 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.2758      1.00000
      2      -5.0053      1.00000
      3      -3.6937      1.00000
      4      -3.5875      1.00000
      5      -1.0760      1.00000
      6      -0.2131      1.00000
      7       0.5027      1.00070
      8       1.5524     -0.00061
      9       2.4233     -0.00000
     10       2.9096     -0.00000
     11       4.6798     -0.00000
     12       5.2668     -0.00000

 k-point   180 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.2758      1.00000
      2      -5.0053      1.00000
      3      -3.6937      1.00000
      4      -3.5875      1.00000
      5      -1.0760      1.00000
      6      -0.2131      1.00000
      7       0.5027      1.00070
      8       1.5524     -0.00061
      9       2.4233     -0.00000
     10       2.9096     -0.00000
     11       4.6798     -0.00000
     12       5.2670     -0.00000

 k-point   181 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.2758      1.00000
      2      -5.0053      1.00000
      3      -3.6937      1.00000
      4      -3.5875      1.00000
      5      -1.0760      1.00000
      6      -0.2131      1.00000
      7       0.5027      1.00070
      8       1.5524     -0.00061
      9       2.4233     -0.00000
     10       2.9096     -0.00000
     11       4.6798     -0.00000
     12       5.2667     -0.00000

 k-point   182 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8756      1.00000
      2      -6.4142      1.00000
      3      -3.4961      1.00000
      4      -1.4411      1.00000
      5      -0.4468      1.00000
      6      -0.1095      1.00000
      7       1.0420      0.42849
      8       1.2934     -0.03354
      9       2.5773     -0.00000
     10       3.6668     -0.00000
     11       4.5318     -0.00000
     12       5.6329     -0.00000

 k-point   183 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.8756      1.00000
      2      -6.4142      1.00000
      3      -3.4961      1.00000
      4      -1.4411      1.00000
      5      -0.4468      1.00000
      6      -0.1095      1.00000
      7       1.0420      0.42850
      8       1.2934     -0.03354
      9       2.5773     -0.00000
     10       3.6668     -0.00000
     11       4.5318     -0.00000
     12       5.6329     -0.00000

 k-point   184 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.8756      1.00000
      2      -6.4142      1.00000
      3      -3.4961      1.00000
      4      -1.4411      1.00000
      5      -0.4468      1.00000
      6      -0.1095      1.00000
      7       1.0420      0.42849
      8       1.2934     -0.03354
      9       2.5773     -0.00000
     10       3.6668     -0.00000
     11       4.5318     -0.00000
     12       5.6329     -0.00000

 k-point   185 :      -0.4500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.6921      1.00000
      2      -5.2084      1.00000
      3      -2.5668      1.00000
      4      -2.1008      1.00000
      5      -0.9937      1.00000
      6      -0.6839      1.00000
      7       0.3833      1.00003
      8       1.1086      0.17561
      9       2.4063     -0.00000
     10       3.5142     -0.00000
     11       4.0137     -0.00000
     12       4.9185     -0.00000

 k-point   186 :       0.3000   -0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.6921      1.00000
      2      -5.2084      1.00000
      3      -2.5668      1.00000
      4      -2.1008      1.00000
      5      -0.9937      1.00000
      6      -0.6839      1.00000
      7       0.3833      1.00003
      8       1.1086      0.17561
      9       2.4063     -0.00000
     10       3.5142     -0.00000
     11       4.0137     -0.00000
     12       4.9185     -0.00000

 k-point   187 :      -0.2500    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.6921      1.00000
      2      -5.2084      1.00000
      3      -2.5668      1.00000
      4      -2.1008      1.00000
      5      -0.9937      1.00000
      6      -0.6839      1.00000
      7       0.3833      1.00003
      8       1.1086      0.17561
      9       2.4063     -0.00000
     10       3.5142     -0.00000
     11       4.0137     -0.00000
     12       4.9185     -0.00000

 k-point   188 :       0.3000   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.6921      1.00000
      2      -5.2084      1.00000
      3      -2.5668      1.00000
      4      -2.1008      1.00000
      5      -0.9937      1.00000
      6      -0.6839      1.00000
      7       0.3833      1.00003
      8       1.1086      0.17561
      9       2.4063     -0.00000
     10       3.5142     -0.00000
     11       4.0137     -0.00000
     12       4.9185     -0.00000

 k-point   189 :      -0.2500    0.4500    0.0000
  band No.  band energies     occupation 
      1      -6.6921      1.00000
      2      -5.2084      1.00000
      3      -2.5668      1.00000
      4      -2.1008      1.00000
      5      -0.9937      1.00000
      6      -0.6839      1.00000
      7       0.3833      1.00003
      8       1.1086      0.17561
      9       2.4063     -0.00000
     10       3.5142     -0.00000
     11       4.0137     -0.00000
     12       4.9185     -0.00000

 k-point   190 :       0.4500   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.6921      1.00000
      2      -5.2084      1.00000
      3      -2.5668      1.00000
      4      -2.1008      1.00000
      5      -0.9937      1.00000
      6      -0.6839      1.00000
      7       0.3833      1.00003
      8       1.1086      0.17561
      9       2.4063     -0.00000
     10       3.5142     -0.00000
     11       4.0137     -0.00000
     12       4.9185     -0.00000

 k-point   191 :      -0.4000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3726      1.00000
      2      -3.9328      1.00000
      3      -3.8202      1.00000
      4      -2.4113      1.00000
      5      -1.2019      1.00000
      6      -0.7805      1.00000
      7       0.4118      1.00006
      8       0.7942      1.03451
      9       2.1984     -0.00000
     10       3.3242     -0.00000
     11       3.8362     -0.00000
     12       4.8556     -0.00000

 k-point   192 :       0.3500   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.3726      1.00000
      2      -3.9328      1.00000
      3      -3.8202      1.00000
      4      -2.4113      1.00000
      5      -1.2019      1.00000
      6      -0.7805      1.00000
      7       0.4118      1.00006
      8       0.7942      1.03451
      9       2.1984     -0.00000
     10       3.3242     -0.00000
     11       3.8362     -0.00000
     12       4.8556     -0.00000

 k-point   193 :      -0.2500    0.3500    0.0000
  band No.  band energies     occupation 
      1      -5.3726      1.00000
      2      -3.9328      1.00000
      3      -3.8202      1.00000
      4      -2.4113      1.00000
      5      -1.2019      1.00000
      6      -0.7805      1.00000
      7       0.4118      1.00006
      8       0.7942      1.03451
      9       2.1984     -0.00000
     10       3.3242     -0.00000
     11       3.8362     -0.00000
     12       4.8556     -0.00000

 k-point   194 :       0.3500   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.3726      1.00000
      2      -3.9328      1.00000
      3      -3.8202      1.00000
      4      -2.4113      1.00000
      5      -1.2019      1.00000
      6      -0.7805      1.00000
      7       0.4118      1.00006
      8       0.7942      1.03451
      9       2.1984     -0.00000
     10       3.3242     -0.00000
     11       3.8362     -0.00000
     12       4.8556     -0.00000

 k-point   195 :      -0.2500    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.3726      1.00000
      2      -3.9328      1.00000
      3      -3.8202      1.00000
      4      -2.4113      1.00000
      5      -1.2019      1.00000
      6      -0.7805      1.00000
      7       0.4118      1.00006
      8       0.7942      1.03451
      9       2.1984     -0.00000
     10       3.3242     -0.00000
     11       3.8362     -0.00000
     12       4.8556     -0.00000

 k-point   196 :       0.4000   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -5.3726      1.00000
      2      -3.9328      1.00000
      3      -3.8202      1.00000
      4      -2.4113      1.00000
      5      -1.2019      1.00000
      6      -0.7805      1.00000
      7       0.4118      1.00006
      8       0.7942      1.03451
      9       2.1984     -0.00000
     10       3.3242     -0.00000
     11       3.8362     -0.00000
     12       4.8556     -0.00000

 k-point   197 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.4418      1.00000
      2      -3.9368      1.00000
      3      -2.7223      1.00000
      4      -2.3378      1.00000
      5      -1.3226      1.00000
      6      -1.0569      1.00000
      7      -0.5226      1.00000
      8       1.3935     -0.01280
      9       2.2619     -0.00000
     10       2.7108     -0.00000
     11       4.4755     -0.00000
     12       4.6901     -0.00000

 k-point   198 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.4418      1.00000
      2      -3.9368      1.00000
      3      -2.7223      1.00000
      4      -2.3378      1.00000
      5      -1.3226      1.00000
      6      -1.0569      1.00000
      7      -0.5226      1.00000
      8       1.3935     -0.01280
      9       2.2619     -0.00000
     10       2.7108     -0.00000
     11       4.4755     -0.00000
     12       4.6901     -0.00000

 k-point   199 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.4418      1.00000
      2      -3.9368      1.00000
      3      -2.7223      1.00000
      4      -2.3378      1.00000
      5      -1.3226      1.00000
      6      -1.0569      1.00000
      7      -0.5226      1.00000
      8       1.3935     -0.01280
      9       2.2619     -0.00000
     10       2.7108     -0.00000
     11       4.4755     -0.00000
     12       4.6901     -0.00000

 k-point   200 :      -0.3500    0.3000    0.0000
  band No.  band energies     occupation 
      1      -4.1869      1.00000
      2      -3.9223      1.00000
      3      -2.6210      1.00000
      4      -2.5764      1.00000
      5      -2.4221      1.00000
      6      -1.1272      1.00000
      7       0.1661      1.00000
      8       0.7497      1.03269
      9       2.3315     -0.00000
     10       3.1982     -0.00000
     11       3.4292     -0.00000
     12       4.6009     -0.00000

 k-point   201 :       0.3500   -0.3500    0.0000
  band No.  band energies     occupation 
      1      -4.1869      1.00000
      2      -3.9223      1.00000
      3      -2.6210      1.00000
      4      -2.5764      1.00000
      5      -2.4221      1.00000
      6      -1.1272      1.00000
      7       0.1661      1.00000
      8       0.7497      1.03269
      9       2.3315     -0.00000
     10       3.1982     -0.00000
     11       3.4292     -0.00000
     12       4.6009     -0.00000

 k-point   202 :      -0.3000    0.3500    0.0000
  band No.  band energies     occupation 
      1      -4.1869      1.00000
      2      -3.9223      1.00000
      3      -2.6210      1.00000
      4      -2.5764      1.00000
      5      -2.4221      1.00000
      6      -1.1272      1.00000
      7       0.1661      1.00000
      8       0.7497      1.03269
      9       2.3315     -0.00000
     10       3.1982     -0.00000
     11       3.4292     -0.00000
     12       4.6009     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.141  13.900   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.900  23.727   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.877   0.000   0.000   5.474   0.000   0.000
 -0.002  -0.003   0.000   1.878   0.000   0.000   5.477   0.000
  0.000   0.000   0.000   0.000   1.877   0.000   0.000   5.474
  0.000   0.000   5.474   0.000   0.000  15.817   0.000   0.000
 -0.006  -0.010   0.000   5.477   0.000   0.000  15.825   0.000
  0.000   0.000   0.000   0.000   5.474   0.000   0.000  15.817
 pseudopotential strength for first ion, spin component:           2
  8.141  13.900  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.900  23.727  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.877   0.000   0.000   5.474   0.000   0.000
 -0.002  -0.003   0.000   1.878   0.000   0.000   5.477   0.000
  0.000   0.000   0.000   0.000   1.877   0.000   0.000   5.474
 -0.000  -0.000   5.474   0.000   0.000  15.817   0.000   0.000
 -0.006  -0.010   0.000   5.477   0.000   0.000  15.825   0.000
  0.000   0.000   0.000   0.000   5.474   0.000   0.000  15.817
 total augmentation occupancy for first ion, spin component:           1
116.981 -62.467  -0.000  -0.097   0.000   0.000  -0.019  -0.000
-62.467  33.357   0.000   0.042  -0.000  -0.000   0.012   0.000
 -0.000   0.000   2.106   0.000  -0.000  -0.327  -0.000   0.000
 -0.097   0.042   0.000   1.658   0.000  -0.000  -0.255  -0.000
  0.000  -0.000  -0.000   0.000   2.106   0.000  -0.000  -0.327
  0.000  -0.000  -0.327  -0.000   0.000   0.051   0.000  -0.000
 -0.019   0.012  -0.000  -0.255  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.327  -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   1242.8666: real time   1247.5060
    FORNL :  cpu time      0.3513: real time      0.3533
    FORCOR:  cpu time      1.3183: real time      1.3216
    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
 -----------------------------------------------------------------------------------------------
   -.634E-06 -.393E-06 0.198E+03   0.445E-13 0.270E-13 -.197E+03   0.652E-06 0.467E-06 -.118E+01
   0.278E-07 -.564E-06 0.654E+02   -.939E-13 -.567E-13 -.657E+02   -.119E-06 0.500E-06 0.114E+01
   0.262E-05 0.158E-05 -.554E+02   0.199E-12 0.126E-12 0.575E+02   -.263E-05 -.128E-05 -.552E+01
   -.110E-05 -.147E-06 -.208E+03   -.149E-12 -.997E-13 0.205E+03   0.548E-06 -.315E-06 0.556E+01
 -----------------------------------------------------------------------------------------------
   0.200E-05 0.108E-05 0.185E-02   0.466E-15 -.363E-14 0.000E+00   -.155E-05 -.631E-06 0.185E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000002      0.000001     -0.125327
      1.42873      0.82488      2.33311        -0.000000     -0.000000      0.738178
      2.85746      1.64976      4.96621         0.000000      0.000000     -3.320902
      0.00000      0.00000      6.79932        -0.000002     -0.000001      2.708051
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.001285


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.23885296 eV

  energy  without entropy=      -10.23493598  energy(sigma->0) =      -10.23754730
 


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


    POTLOK:  cpu time      1.3305: real time      1.3337


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


 writing wavefunctions
     LOOP+:  cpu time  46563.6512: real time  46744.8512
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    95831. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       9769. kBytes
   fftplans  :       5088. kBytes
   grid      :       3656. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:        482. kBytes
   wavefun   :      44211. kBytes
   fock_wrk  :       2615. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    46572.766
                            User time (sec):    43261.224
                          System time (sec):     3311.539
                         Elapsed time (sec):    46754.307
  
                   Maximum memory used (kb):      342816.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       318257
                          Major page faults:            1
                 Voluntary context switches:          718
