 vasp.6.3.2 27Jun22 (build Feb 06 2023 14:45:50) complex                        
  
 executed on             LinuxIFC date 2023.02.23  15:29:14
 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, Ionic Relaxation
   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 = 100
   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  0.667  0.667  0.000-   2 2.86   2 2.86   2 2.86
   2  0.000  0.000  0.121-   1 2.86   1 2.86   3 2.86   3 2.86   1 2.86   3 2.86
   3  0.333  0.333  0.241-   4 2.86   2 2.86   2 2.86   4 2.86   4 2.86   2 2.86
   4  0.667  0.667  0.362-   3 2.86   5 2.86   5 2.86   3 2.86   3 2.86   5 2.86
   5  0.000  0.000  0.483-   4 2.86   4 2.86   4 2.86
 

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 :     136.7027

  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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569

  position of ions in fractional coordinates (direct lattice)
     0.666666667  0.666666667  0.000000000
     0.000000000  0.000000000  0.120683576
     0.333333333  0.333333333  0.241367153
     0.666666667  0.666666667  0.362050729
     0.000000000  0.000000000  0.482734305

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5

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

 
 
 KPOINTS: Automatic Mesh                          

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:   10   10    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.034996118 -0.020205018  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000  0.040410037  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000  0.051726569     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.040410037  0.040410037  0.051726569

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     52 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.100000 -0.000000  0.000000      2.000000
  0.100000  0.100000  0.000000      2.000000
  0.000000  0.100000  0.000000      2.000000
  0.200000 -0.000000  0.000000      2.000000
  0.200000  0.200000  0.000000      2.000000
  0.000000  0.200000  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
  0.400000 -0.000000  0.000000      2.000000
  0.400000  0.400000  0.000000      2.000000
  0.000000  0.400000  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
  0.200000  0.100000  0.000000      2.000000
  0.100000  0.200000  0.000000      2.000000
 -0.100000  0.100000  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
  0.400000  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
  0.500000  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
  0.400000  0.200000  0.000000      2.000000
  0.200000  0.400000  0.000000      2.000000
 -0.200000  0.200000  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
 -0.400000  0.200000  0.000000      2.000000
  0.400000 -0.400000  0.000000      2.000000
 -0.200000  0.400000  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
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.034996 -0.020205  0.000000      2.000000
  0.034996  0.020205  0.000000      2.000000
  0.000000  0.040410  0.000000      2.000000
  0.069992 -0.040410  0.000000      2.000000
  0.069992  0.040410  0.000000      2.000000
  0.000000  0.080820  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
  0.139984 -0.080820  0.000000      2.000000
  0.139984  0.080820  0.000000      2.000000
  0.000000  0.161640  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
  0.069992 -0.000000  0.000000      2.000000
  0.034996  0.060615  0.000000      2.000000
 -0.034996  0.060615  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
  0.139984 -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
  0.174981 -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
  0.139984  0.000000  0.000000      2.000000
  0.069992  0.121230  0.000000      2.000000
 -0.069992  0.121230  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
 -0.139984  0.161640  0.000000      2.000000
  0.139984 -0.242460  0.000000      2.000000
 -0.069992  0.202050  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
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found    100 k-points in 1st BZ
 the following    100 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.01000000   1 t-inv F
  0.100000 -0.000000  0.000000    0.01000000   2 t-inv F
  0.100000  0.100000  0.000000    0.01000000   3 t-inv F
  0.000000  0.100000  0.000000    0.01000000   4 t-inv F
  0.200000 -0.000000  0.000000    0.01000000   5 t-inv F
  0.200000  0.200000  0.000000    0.01000000   6 t-inv F
  0.000000  0.200000  0.000000    0.01000000   7 t-inv F
  0.300000 -0.000000  0.000000    0.01000000   8 t-inv F
  0.300000  0.300000  0.000000    0.01000000   9 t-inv F
  0.000000  0.300000  0.000000    0.01000000  10 t-inv F
  0.400000 -0.000000  0.000000    0.01000000  11 t-inv F
  0.400000  0.400000  0.000000    0.01000000  12 t-inv F
  0.000000  0.400000  0.000000    0.01000000  13 t-inv F
  0.500000 -0.000000  0.000000    0.01000000  14 t-inv F
  0.500000  0.500000  0.000000    0.01000000  15 t-inv F
  0.000000  0.500000  0.000000    0.01000000  16 t-inv F
  0.200000  0.100000  0.000000    0.01000000  17 t-inv F
  0.100000  0.200000  0.000000    0.01000000  18 t-inv F
 -0.100000  0.100000  0.000000    0.01000000  19 t-inv F
  0.300000  0.100000  0.000000    0.01000000  20 t-inv F
  0.200000  0.300000  0.000000    0.01000000  21 t-inv F
 -0.100000  0.200000  0.000000    0.01000000  22 t-inv F
  0.200000 -0.100000  0.000000    0.01000000  23 t-inv F
 -0.100000 -0.300000  0.000000    0.01000000  24 t-inv F
 -0.300000 -0.200000  0.000000    0.01000000  25 t-inv F
  0.400000  0.100000  0.000000    0.01000000  26 t-inv F
  0.300000  0.400000  0.000000    0.01000000  27 t-inv F
 -0.100000  0.300000  0.000000    0.01000000  28 t-inv F
  0.300000 -0.100000  0.000000    0.01000000  29 t-inv F
 -0.100000 -0.400000  0.000000    0.01000000  30 t-inv F
 -0.400000 -0.300000  0.000000    0.01000000  31 t-inv F
  0.500000  0.100000  0.000000    0.01000000  32 t-inv F
  0.400000  0.500000  0.000000    0.01000000  33 t-inv F
 -0.100000  0.400000  0.000000    0.01000000  34 t-inv F
  0.400000 -0.100000  0.000000    0.01000000  35 t-inv F
 -0.100000  0.500000  0.000000    0.01000000  36 t-inv F
  0.500000 -0.400000  0.000000    0.01000000  37 t-inv F
  0.400000  0.200000  0.000000    0.01000000  38 t-inv F
  0.200000  0.400000  0.000000    0.01000000  39 t-inv F
 -0.200000  0.200000  0.000000    0.01000000  40 t-inv F
  0.500000  0.200000  0.000000    0.01000000  41 t-inv F
  0.300000  0.500000  0.000000    0.01000000  42 t-inv F
 -0.200000  0.300000  0.000000    0.01000000  43 t-inv F
  0.300000 -0.200000  0.000000    0.01000000  44 t-inv F
 -0.200000  0.500000  0.000000    0.01000000  45 t-inv F
  0.500000 -0.300000  0.000000    0.01000000  46 t-inv F
 -0.400000  0.200000  0.000000    0.01000000  47 t-inv F
  0.400000 -0.400000  0.000000    0.01000000  48 t-inv F
 -0.200000  0.400000  0.000000    0.01000000  49 t-inv F
 -0.400000  0.300000  0.000000    0.01000000  50 t-inv F
  0.300000 -0.400000  0.000000    0.01000000  51 t-inv F
 -0.300000  0.300000  0.000000    0.01000000  52 t-inv F
 -0.100000  0.000000  0.000000    0.01000000   2 t-inv T
 -0.100000 -0.100000  0.000000    0.01000000   3 t-inv T
  0.000000 -0.100000  0.000000    0.01000000   4 t-inv T
 -0.200000  0.000000  0.000000    0.01000000   5 t-inv T
 -0.200000 -0.200000  0.000000    0.01000000   6 t-inv T
  0.000000 -0.200000  0.000000    0.01000000   7 t-inv T
 -0.300000  0.000000  0.000000    0.01000000   8 t-inv T
 -0.300000 -0.300000  0.000000    0.01000000   9 t-inv T
  0.000000 -0.300000  0.000000    0.01000000  10 t-inv T
 -0.400000  0.000000  0.000000    0.01000000  11 t-inv T
 -0.400000 -0.400000  0.000000    0.01000000  12 t-inv T
  0.000000 -0.400000  0.000000    0.01000000  13 t-inv T
 -0.200000 -0.100000  0.000000    0.01000000  17 t-inv T
 -0.100000 -0.200000  0.000000    0.01000000  18 t-inv T
  0.100000 -0.100000  0.000000    0.01000000  19 t-inv T
 -0.300000 -0.100000  0.000000    0.01000000  20 t-inv T
 -0.200000 -0.300000  0.000000    0.01000000  21 t-inv T
  0.100000 -0.200000  0.000000    0.01000000  22 t-inv T
 -0.200000  0.100000  0.000000    0.01000000  23 t-inv T
  0.100000  0.300000  0.000000    0.01000000  24 t-inv T
  0.300000  0.200000  0.000000    0.01000000  25 t-inv T
 -0.400000 -0.100000  0.000000    0.01000000  26 t-inv T
 -0.300000 -0.400000  0.000000    0.01000000  27 t-inv T
  0.100000 -0.300000  0.000000    0.01000000  28 t-inv T
 -0.300000  0.100000  0.000000    0.01000000  29 t-inv T
  0.100000  0.400000  0.000000    0.01000000  30 t-inv T
  0.400000  0.300000  0.000000    0.01000000  31 t-inv T
 -0.500000 -0.100000  0.000000    0.01000000  32 t-inv T
 -0.400000 -0.500000  0.000000    0.01000000  33 t-inv T
  0.100000 -0.400000  0.000000    0.01000000  34 t-inv T
 -0.400000  0.100000  0.000000    0.01000000  35 t-inv T
  0.100000 -0.500000  0.000000    0.01000000  36 t-inv T
 -0.500000  0.400000  0.000000    0.01000000  37 t-inv T
 -0.400000 -0.200000  0.000000    0.01000000  38 t-inv T
 -0.200000 -0.400000  0.000000    0.01000000  39 t-inv T
  0.200000 -0.200000  0.000000    0.01000000  40 t-inv T
 -0.500000 -0.200000  0.000000    0.01000000  41 t-inv T
 -0.300000 -0.500000  0.000000    0.01000000  42 t-inv T
  0.200000 -0.300000  0.000000    0.01000000  43 t-inv T
 -0.300000  0.200000  0.000000    0.01000000  44 t-inv T
  0.200000 -0.500000  0.000000    0.01000000  45 t-inv T
 -0.500000  0.300000  0.000000    0.01000000  46 t-inv T
  0.400000 -0.200000  0.000000    0.01000000  47 t-inv T
 -0.400000  0.400000  0.000000    0.01000000  48 t-inv T
  0.200000 -0.400000  0.000000    0.01000000  49 t-inv T
  0.400000 -0.300000  0.000000    0.01000000  50 t-inv T
 -0.300000  0.400000  0.000000    0.01000000  51 t-inv T
  0.300000 -0.300000  0.000000    0.01000000  52 t-inv T


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




 Dimension of arrays:
   k-points           NKPTS =     52   k-points in BZ     NKDIM =    100   number of bands    NBANDS=     16
   number of dos      NEDOS =    301   number of ions     NIONS =      5
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  50400
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 114978
   dimension x,y,z NGX =    20 NGY =   20 NGZ =  126
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=  252
   support grid    NGXF=    80 NGYF=   80 NGZF=  504
   ions per type =               5
   NGX,Y,Z   is equivalent  to a cutoff of  11.64, 11.64, 10.84 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  23.27, 23.27, 21.67 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 31.53*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    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    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 =     11    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 =      15.0000    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 = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.16E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.20     timestep for ELM

  volume/ion in A,a.u.               =      27.34       184.50
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.783754  1.481079  8.357645  0.614270
  Thomas-Fermi vector in A             =   1.887746
 
 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



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


 quasi-Newton-method for relaxation of ions
   using selective dynamics as specified on POSCAR
   WARNING: If single coordinates had been selected the selection of coordinates
            is made according to the corresponding   d i r e c t   coordinates!
            Don't support selection of single cartesian coordinates -- sorry ...
  !
 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            8
 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 :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic Mesh                          
   0.00000000  0.00000000  0.00000000       0.010
   0.03499612 -0.02020502  0.00000000       0.020
   0.03499612  0.02020502  0.00000000       0.020
   0.00000000  0.04041004  0.00000000       0.020
   0.06999224 -0.04041004  0.00000000       0.020
   0.06999224  0.04041004  0.00000000       0.020
   0.00000000  0.08082007  0.00000000       0.020
   0.10498835 -0.06061505  0.00000000       0.020
   0.10498835  0.06061505  0.00000000       0.020
   0.00000000  0.12123011  0.00000000       0.020
   0.13998447 -0.08082007  0.00000000       0.020
   0.13998447  0.08082007  0.00000000       0.020
   0.00000000  0.16164015  0.00000000       0.020
   0.17498059 -0.10102509  0.00000000       0.010
   0.17498059  0.10102509  0.00000000       0.010
   0.00000000  0.20205018  0.00000000       0.010
   0.06999224  0.00000000  0.00000000       0.020
   0.03499612  0.06061505  0.00000000       0.020
  -0.03499612  0.06061505  0.00000000       0.020
   0.10498835 -0.02020502  0.00000000       0.020
   0.06999224  0.08082007  0.00000000       0.020
  -0.03499612  0.10102509  0.00000000       0.020
   0.06999224 -0.08082007  0.00000000       0.020
  -0.03499612 -0.10102509  0.00000000       0.020
  -0.10498835 -0.02020502  0.00000000       0.020
   0.13998447 -0.04041004  0.00000000       0.020
   0.10498835  0.10102509  0.00000000       0.020
  -0.03499612  0.14143513  0.00000000       0.020
   0.10498835 -0.10102509  0.00000000       0.020
  -0.03499612 -0.14143513  0.00000000       0.020
  -0.13998447 -0.04041004  0.00000000       0.020
   0.17498059 -0.06061505  0.00000000       0.020
   0.13998447  0.12123011  0.00000000       0.020
  -0.03499612  0.18184516  0.00000000       0.020
   0.13998447 -0.12123011  0.00000000       0.020
  -0.03499612  0.22225520  0.00000000       0.020
   0.17498059 -0.26266524  0.00000000       0.020
   0.13998447  0.00000000  0.00000000       0.020
   0.06999224  0.12123011  0.00000000       0.020
  -0.06999224  0.12123011  0.00000000       0.020
   0.17498059 -0.02020502  0.00000000       0.020
   0.10498835  0.14143513  0.00000000       0.020
  -0.06999224  0.16164015  0.00000000       0.020
   0.10498835 -0.14143513  0.00000000       0.020
  -0.06999224  0.24246022  0.00000000       0.020
   0.17498059 -0.22225520  0.00000000       0.020
  -0.13998447  0.16164015  0.00000000       0.020
   0.13998447 -0.24246022  0.00000000       0.020
  -0.06999224  0.20205018  0.00000000       0.020
  -0.13998447  0.20205018  0.00000000       0.020
   0.10498835 -0.22225520  0.00000000       0.020
  -0.10498835  0.18184516  0.00000000       0.020
 
 k-points in reciprocal lattice and weights: Automatic Mesh                          
   0.00000000  0.00000000  0.00000000       0.010
   0.10000000 -0.00000000  0.00000000       0.020
   0.10000000  0.10000000  0.00000000       0.020
   0.00000000  0.10000000  0.00000000       0.020
   0.20000000 -0.00000000  0.00000000       0.020
   0.20000000  0.20000000  0.00000000       0.020
   0.00000000  0.20000000  0.00000000       0.020
   0.30000000 -0.00000000  0.00000000       0.020
   0.30000000  0.30000000  0.00000000       0.020
   0.00000000  0.30000000  0.00000000       0.020
   0.40000000 -0.00000000  0.00000000       0.020
   0.40000000  0.40000000  0.00000000       0.020
   0.00000000  0.40000000  0.00000000       0.020
   0.50000000 -0.00000000  0.00000000       0.010
   0.50000000  0.50000000  0.00000000       0.010
   0.00000000  0.50000000  0.00000000       0.010
   0.20000000  0.10000000  0.00000000       0.020
   0.10000000  0.20000000  0.00000000       0.020
  -0.10000000  0.10000000  0.00000000       0.020
   0.30000000  0.10000000  0.00000000       0.020
   0.20000000  0.30000000  0.00000000       0.020
  -0.10000000  0.20000000  0.00000000       0.020
   0.20000000 -0.10000000  0.00000000       0.020
  -0.10000000 -0.30000000  0.00000000       0.020
  -0.30000000 -0.20000000  0.00000000       0.020
   0.40000000  0.10000000  0.00000000       0.020
   0.30000000  0.40000000  0.00000000       0.020
  -0.10000000  0.30000000  0.00000000       0.020
   0.30000000 -0.10000000  0.00000000       0.020
  -0.10000000 -0.40000000  0.00000000       0.020
  -0.40000000 -0.30000000  0.00000000       0.020
   0.50000000  0.10000000  0.00000000       0.020
   0.40000000  0.50000000  0.00000000       0.020
  -0.10000000  0.40000000  0.00000000       0.020
   0.40000000 -0.10000000  0.00000000       0.020
  -0.10000000  0.50000000  0.00000000       0.020
   0.50000000 -0.40000000  0.00000000       0.020
   0.40000000  0.20000000  0.00000000       0.020
   0.20000000  0.40000000  0.00000000       0.020
  -0.20000000  0.20000000  0.00000000       0.020
   0.50000000  0.20000000  0.00000000       0.020
   0.30000000  0.50000000  0.00000000       0.020
  -0.20000000  0.30000000  0.00000000       0.020
   0.30000000 -0.20000000  0.00000000       0.020
  -0.20000000  0.50000000  0.00000000       0.020
   0.50000000 -0.30000000  0.00000000       0.020
  -0.40000000  0.20000000  0.00000000       0.020
   0.40000000 -0.40000000  0.00000000       0.020
  -0.20000000  0.40000000  0.00000000       0.020
  -0.40000000  0.30000000  0.00000000       0.020
   0.30000000 -0.40000000  0.00000000       0.020
  -0.30000000  0.30000000  0.00000000       0.020
 
 position of ions in fractional coordinates (direct lattice) 
   0.66666667  0.66666667  0.00000000
   0.00000000  0.00000000  0.12068358
   0.33333333  0.33333333  0.24136715
   0.66666667  0.66666667  0.36205073
   0.00000000  0.00000000  0.48273431
 
 position of ions in cartesian coordinates  (Angst):
   2.85745977  1.64975517  0.00000000
   0.00000000  0.00000000  2.33310613
   1.42872988  0.82487758  4.66621226
   2.85745977  1.64975517  6.99931839
   0.00000000  0.00000000  9.33242453
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:    2523
 k-point   2 :   0.1000-0.0000 0.0000  plane waves:    2500
 k-point   3 :   0.1000 0.1000 0.0000  plane waves:    2500
 k-point   4 :   0.0000 0.1000 0.0000  plane waves:    2500
 k-point   5 :   0.2000-0.0000 0.0000  plane waves:    2498
 k-point   6 :   0.2000 0.2000 0.0000  plane waves:    2498
 k-point   7 :   0.0000 0.2000 0.0000  plane waves:    2498
 k-point   8 :   0.3000-0.0000 0.0000  plane waves:    2500
 k-point   9 :   0.3000 0.3000 0.0000  plane waves:    2500
 k-point  10 :   0.0000 0.3000 0.0000  plane waves:    2500
 k-point  11 :   0.4000-0.0000 0.0000  plane waves:    2488
 k-point  12 :   0.4000 0.4000 0.0000  plane waves:    2488
 k-point  13 :   0.0000 0.4000 0.0000  plane waves:    2488
 k-point  14 :   0.5000-0.0000 0.0000  plane waves:    2472
 k-point  15 :   0.5000 0.5000 0.0000  plane waves:    2472
 k-point  16 :   0.0000 0.5000 0.0000  plane waves:    2472
 k-point  17 :   0.2000 0.1000 0.0000  plane waves:    2499
 k-point  18 :   0.1000 0.2000 0.0000  plane waves:    2499
 k-point  19 :  -0.1000 0.1000 0.0000  plane waves:    2499
 k-point  20 :   0.3000 0.1000 0.0000  plane waves:    2494
 k-point  21 :   0.2000 0.3000 0.0000  plane waves:    2494
 k-point  22 :  -0.1000 0.2000 0.0000  plane waves:    2494
 k-point  23 :   0.2000-0.1000 0.0000  plane waves:    2494
 k-point  24 :  -0.1000-0.3000 0.0000  plane waves:    2494
 k-point  25 :  -0.3000-0.2000 0.0000  plane waves:    2494
 k-point  26 :   0.4000 0.1000 0.0000  plane waves:    2488
 k-point  27 :   0.3000 0.4000 0.0000  plane waves:    2488
 k-point  28 :  -0.1000 0.3000 0.0000  plane waves:    2488
 k-point  29 :   0.3000-0.1000 0.0000  plane waves:    2488
 k-point  30 :  -0.1000-0.4000 0.0000  plane waves:    2488
 k-point  31 :  -0.4000-0.3000 0.0000  plane waves:    2488
 k-point  32 :   0.5000 0.1000 0.0000  plane waves:    2478
 k-point  33 :   0.4000 0.5000 0.0000  plane waves:    2478
 k-point  34 :  -0.1000 0.4000 0.0000  plane waves:    2478
 k-point  35 :   0.4000-0.1000 0.0000  plane waves:    2478
 k-point  36 :  -0.1000 0.5000 0.0000  plane waves:    2478
 k-point  37 :   0.5000-0.4000 0.0000  plane waves:    2478
 k-point  38 :   0.4000 0.2000 0.0000  plane waves:    2499
 k-point  39 :   0.2000 0.4000 0.0000  plane waves:    2499
 k-point  40 :  -0.2000 0.2000 0.0000  plane waves:    2499
 k-point  41 :   0.5000 0.2000 0.0000  plane waves:    2475
 k-point  42 :   0.3000 0.5000 0.0000  plane waves:    2475
 k-point  43 :  -0.2000 0.3000 0.0000  plane waves:    2475
 k-point  44 :   0.3000-0.2000 0.0000  plane waves:    2475
 k-point  45 :  -0.2000 0.5000 0.0000  plane waves:    2475
 k-point  46 :   0.5000-0.3000 0.0000  plane waves:    2475
 k-point  47 :  -0.4000 0.2000 0.0000  plane waves:    2458
 k-point  48 :   0.4000-0.4000 0.0000  plane waves:    2458
 k-point  49 :  -0.2000 0.4000 0.0000  plane waves:    2458
 k-point  50 :  -0.4000 0.3000 0.0000  plane waves:    2453
 k-point  51 :   0.3000-0.4000 0.0000  plane waves:    2453
 k-point  52 :  -0.3000 0.3000 0.0000  plane waves:    2453

 maximum and minimum number of plane-waves per node :       645      597

 maximum number of plane-waves:      2523
 maximum index in each direction: 
   IXMAX=    5   IYMAX=    5   IZMAX=   31
   IXMIN=   -5   IYMIN=   -5   IZMIN=  -31


 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 = 96

 
 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   :        447.12 KBytes
  max/ min on nodes  :        131.34         92.67

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

 total amount of memory used by VASP MPI-rank0    53599. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2235. kBytes
   fftplans  :       4460. kBytes
   grid      :       3201. kBytes
   one-center:         12. kBytes
   HF        :          4. kBytes
   nonlr-proj:        271. kBytes
   wavefun   :      13416. kBytes
 
     INWAV:  cpu time      0.3959: real time      0.3988
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 63
  (NGX  = 40   NGY  = 40   NGZ  =252)
  gives a total of   5103 points

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


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


 Maximum index for augmentation-charges         7066 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.344
 Maximum number of real-space cells 5x 5x 1
 Maximum number of reciprocal cells 2x 2x 9

    FEWALD:  cpu time      0.0021: real time      0.0021


--------------------------------------- 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      1.2624: real time      1.2744
    SETDIJ:  cpu time      1.2430: real time      1.2487
    TRIAL :  cpu time    292.2115: real time    294.7230
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1752: real time      0.1767
    --------------------------------------------
      LOOP:  cpu time    294.9023: real time    297.4624

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1290499E+02  (-0.1534361E+00)
 number of electron      15.0000000 magnetization      -0.0000155
 augmentation part       -0.2112249 magnetization       0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.79442350
  -exchange      EXHF   =        33.26455756
  -V(xc)+E(xc)   XCENC  =       -83.63785398
  PAW double counting   =       428.36451816     -327.43035990
  entropy T*S    EENTRO =        -0.00418483
  eigenvalues    EBANDS =       -33.86645213
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -12.90499304 eV

  energy without entropy =      -12.90080821  energy(sigma->0) =      -12.90359810
  exchange ACFDT corr.  =        -0.00600671  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7225: real time      0.7286
    SETDIJ:  cpu time      1.2418: real time      1.2472
    TRIAL :  cpu time    293.0409: real time    295.4834
    CORREC:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.1751: real time      0.1765
    --------------------------------------------
      LOOP:  cpu time    295.1829: real time    297.6383

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1418455E+00  (-0.1917411E+00)
 number of electron      15.0000000 magnetization      -0.0000181
 augmentation part       -0.1833638 magnetization       0.0000105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.27171774
  -exchange      EXHF   =        33.26731952
  -V(xc)+E(xc)   XCENC  =       -83.61244674
  PAW double counting   =       632.88972467     -531.93674957
  entropy T*S    EENTRO =        -0.00471527
  eigenvalues    EBANDS =       -34.57761305
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.04683858 eV

  energy without entropy =      -13.04212331  energy(sigma->0) =      -13.04526682
  exchange ACFDT corr.  =        -0.00616785  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7220: real time      0.7280
    SETDIJ:  cpu time      1.2425: real time      1.2481
    TRIAL :  cpu time    293.0139: real time    295.4535
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1748: real time      0.1766
    --------------------------------------------
      LOOP:  cpu time    295.1560: real time    297.6091

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1723704E+00  (-0.1732491E+00)
 number of electron      15.0000000 magnetization      -0.0000227
 augmentation part       -0.1545674 magnetization       0.0000191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -703.99387625
  -exchange      EXHF   =        33.27500281
  -V(xc)+E(xc)   XCENC  =       -83.57813686
  PAW double counting   =      1238.13186721    -1137.15545943
  entropy T*S    EENTRO =        -0.00525626
  eigenvalues    EBANDS =       -35.09272030
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.21920894 eV

  energy without entropy =      -13.21395268  energy(sigma->0) =      -13.21745685
  exchange ACFDT corr.  =        -0.00648613  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7287
    SETDIJ:  cpu time      1.2461: real time      1.2518
    TRIAL :  cpu time    292.6917: real time    295.1103
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1742: real time      0.1756
    --------------------------------------------
      LOOP:  cpu time    294.8377: real time    297.2694

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1550816E+00  (-0.1442767E+00)
 number of electron      15.0000000 magnetization      -0.0000284
 augmentation part       -0.1282841 magnetization       0.0000260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.00471169
  -exchange      EXHF   =        33.28599259
  -V(xc)+E(xc)   XCENC  =       -83.54715568
  PAW double counting   =      2646.22636615    -2545.23105997
  entropy T*S    EENTRO =        -0.00573383
  eigenvalues    EBANDS =       -35.29729480
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.37429051 eV

  energy without entropy =      -13.36855668  energy(sigma->0) =      -13.37237923
  exchange ACFDT corr.  =        -0.00679737  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7220: real time      0.7279
    SETDIJ:  cpu time      1.2421: real time      1.2476
    TRIAL :  cpu time    278.7917: real time    281.1370
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1743: real time      0.1757
    --------------------------------------------
      LOOP:  cpu time    280.9331: real time    283.2913

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1305821E+00  (-0.1200354E+00)
 number of electron      15.0000000 magnetization      -0.0000331
 augmentation part       -0.1054665 magnetization       0.0000315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.09296742
  -exchange      EXHF   =        33.29640502
  -V(xc)+E(xc)   XCENC  =       -83.52666566
  PAW double counting   =      5332.16919319    -5231.16426198
  entropy T*S    EENTRO =        -0.00613679
  eigenvalues    EBANDS =       -35.37967110
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.50487262 eV

  energy without entropy =      -13.49873582  energy(sigma->0) =      -13.50282702
  exchange ACFDT corr.  =        -0.00709176  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7230: real time      0.7290
    SETDIJ:  cpu time      1.2467: real time      1.2522
    TRIAL :  cpu time    278.6178: real time    280.9429
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1754: real time      0.1769
    --------------------------------------------
      LOOP:  cpu time    280.7659: real time    283.1040

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1093141E+00  (-0.9814914E-01)
 number of electron      15.0000000 magnetization      -0.0000345
 augmentation part       -0.0857087 magnetization       0.0000359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.19701168
  -exchange      EXHF   =        33.30296745
  -V(xc)+E(xc)   XCENC  =       -83.51810796
  PAW double counting   =      9699.10312238    -9598.09823879
  entropy T*S    EENTRO =        -0.00646968
  eigenvalues    EBANDS =       -35.39961044
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.61418667 eV

  energy without entropy =      -13.60771699  energy(sigma->0) =      -13.61203011
  exchange ACFDT corr.  =        -0.00734506  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7223: real time      0.7283
    SETDIJ:  cpu time      1.2452: real time      1.2507
    TRIAL :  cpu time    279.1326: real time    281.4679
    CORREC:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.1750: real time      0.1768
    --------------------------------------------
      LOOP:  cpu time    281.2778: real time    283.6265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8878039E-01  (-0.7616687E-01)
 number of electron      15.0000000 magnetization      -0.0000320
 augmentation part       -0.0682195 magnetization       0.0000387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.30440000
  -exchange      EXHF   =        33.30455057
  -V(xc)+E(xc)   XCENC  =       -83.51859777
  PAW double counting   =     16029.66729983   -15928.66945238
  entropy T*S    EENTRO =        -0.00672581
  eigenvalues    EBANDS =       -35.37472680
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.70296707 eV

  energy without entropy =      -13.69624126  energy(sigma->0) =      -13.70072513
  exchange ACFDT corr.  =        -0.00756395  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7223: real time      0.7280
    SETDIJ:  cpu time      1.2447: real time      1.2504
    TRIAL :  cpu time    279.7637: real time    282.0983
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1741: real time      0.1756
    --------------------------------------------
      LOOP:  cpu time    281.9076: real time    284.2552

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6795876E-01  (-0.5551452E-01)
 number of electron      15.0000000 magnetization      -0.0000260
 augmentation part       -0.0524627 magnetization       0.0000391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.35682304
  -exchange      EXHF   =        33.30227511
  -V(xc)+E(xc)   XCENC  =       -83.52339088
  PAW double counting   =     24505.61610713   -24404.62834754
  entropy T*S    EENTRO =        -0.00690252
  eigenvalues    EBANDS =       -35.37284995
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.77092583 eV

  energy without entropy =      -13.76402331  energy(sigma->0) =      -13.76862499
  exchange ACFDT corr.  =        -0.00773668  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7224: real time      0.7284
    SETDIJ:  cpu time      1.2387: real time      1.2440
    TRIAL :  cpu time    280.4160: real time    282.7748
    CORREC:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1741: real time      0.1757
    --------------------------------------------
      LOOP:  cpu time    282.5544: real time    284.9263

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4881058E-01  (-0.3797493E-01)
 number of electron      15.0000000 magnetization      -0.0000178
 augmentation part       -0.0384604 magnetization       0.0000365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.34700699
  -exchange      EXHF   =        33.29858239
  -V(xc)+E(xc)   XCENC  =       -83.52820859
  PAW double counting   =     35156.80194922   -35055.82369140
  entropy T*S    EENTRO =        -0.00701411
  eigenvalues    EBANDS =       -35.41328766
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81973641 eV

  energy without entropy =      -13.81272229  energy(sigma->0) =      -13.81739837
  exchange ACFDT corr.  =        -0.00785542  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7282
    SETDIJ:  cpu time      1.2468: real time      1.2525
    TRIAL :  cpu time    279.6339: real time    281.9861
    CORREC:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1753: real time      0.1767
    --------------------------------------------
      LOOP:  cpu time    281.7814: real time    284.1469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3284359E-01  (-0.2397778E-01)
 number of electron      15.0000000 magnetization      -0.0000089
 augmentation part       -0.0266672 magnetization       0.0000339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.33872603
  -exchange      EXHF   =        33.29565514
  -V(xc)+E(xc)   XCENC  =       -83.53086184
  PAW double counting   =     47624.38470067   -47523.41360799
  entropy T*S    EENTRO =        -0.00708253
  eigenvalues    EBANDS =       -35.44155500
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.85258000 eV

  energy without entropy =      -13.84549747  energy(sigma->0) =      -13.85021915
  exchange ACFDT corr.  =        -0.00793168  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7223: real time      0.7283
    SETDIJ:  cpu time      1.2452: real time      1.2508
    TRIAL :  cpu time    279.0097: real time    281.3815
    CORREC:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1748: real time      0.1763
    --------------------------------------------
      LOOP:  cpu time    281.1550: real time    283.5400

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2029685E-01  (-0.1366979E-01)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0174618 magnetization       0.0000316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.36276826
  -exchange      EXHF   =        33.29419956
  -V(xc)+E(xc)   XCENC  =       -83.53151515
  PAW double counting   =     60920.03161837   -60819.06534221
  entropy T*S    EENTRO =        -0.00712179
  eigenvalues    EBANDS =       -35.43081578
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.87287684 eV

  energy without entropy =      -13.86575505  energy(sigma->0) =      -13.87050291
  exchange ACFDT corr.  =        -0.00797787  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7224: real time      0.7289
    SETDIJ:  cpu time      1.2459: real time      1.2514
    TRIAL :  cpu time    279.0113: real time    281.3802
    CORREC:  cpu time      0.0024: real time      0.0025
    CHARGE:  cpu time      0.1741: real time      0.1760
    --------------------------------------------
      LOOP:  cpu time    281.1567: real time    283.5394

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1126914E-01  (-0.6947273E-02)
 number of electron      15.0000000 magnetization       0.0000055
 augmentation part       -0.0108328 magnetization       0.0000297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.39024867
  -exchange      EXHF   =        33.29365432
  -V(xc)+E(xc)   XCENC  =       -83.53153157
  PAW double counting   =     73653.04048020   -73552.07775530
  entropy T*S    EENTRO =        -0.00714061
  eigenvalues    EBANDS =       -35.41045233
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88414598 eV

  energy without entropy =      -13.87700537  energy(sigma->0) =      -13.88176577
  exchange ACFDT corr.  =        -0.00801034  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7220: real time      0.7279
    SETDIJ:  cpu time      1.2438: real time      1.2499
    TRIAL :  cpu time    279.5733: real time    281.9465
    CORREC:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1750: real time      0.1768
    --------------------------------------------
      LOOP:  cpu time    281.7172: real time    284.1043

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5545505E-02  (-0.3111765E-02)
 number of electron      15.0000000 magnetization       0.0000097
 augmentation part       -0.0064129 magnetization       0.0000275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.39980730
  -exchange      EXHF   =        33.29329054
  -V(xc)+E(xc)   XCENC  =       -83.53196071
  PAW double counting   =     84568.69710218   -84467.73747655
  entropy T*S    EENTRO =        -0.00714570
  eigenvalues    EBANDS =       -35.40252819
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88969148 eV

  energy without entropy =      -13.88254578  energy(sigma->0) =      -13.88730958
  exchange ACFDT corr.  =        -0.00802867  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7221: real time      0.7283
    SETDIJ:  cpu time      1.2451: real time      1.2506
    TRIAL :  cpu time    279.2040: real time    281.5584
    CORREC:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1746: real time      0.1761
    --------------------------------------------
      LOOP:  cpu time    281.3489: real time    283.7166

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2379386E-02  (-0.1206595E-02)
 number of electron      15.0000000 magnetization       0.0000121
 augmentation part       -0.0036780 magnetization       0.0000248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.39956206
  -exchange      EXHF   =        33.29284994
  -V(xc)+E(xc)   XCENC  =       -83.53293112
  PAW double counting   =     92957.70210746   -92856.74541925
  entropy T*S    EENTRO =        -0.00714231
  eigenvalues    EBANDS =       -35.40079929
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89207087 eV

  energy without entropy =      -13.88492856  energy(sigma->0) =      -13.88969010
  exchange ACFDT corr.  =        -0.00803769  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7221: real time      0.7281
    SETDIJ:  cpu time      1.2476: real time      1.2528
    TRIAL :  cpu time    279.5031: real time    281.8472
    CORREC:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.1746: real time      0.1761
    --------------------------------------------
      LOOP:  cpu time    281.6507: real time    284.0076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8722485E-03  (-0.4165651E-03)
 number of electron      15.0000000 magnetization       0.0000134
 augmentation part       -0.0021341 magnetization       0.0000232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.40002024
  -exchange      EXHF   =        33.29245289
  -V(xc)+E(xc)   XCENC  =       -83.53398580
  PAW double counting   =     98725.72201030   -98624.76763454
  entropy T*S    EENTRO =        -0.00713375
  eigenvalues    EBANDS =       -35.39745259
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89294312 eV

  energy without entropy =      -13.88580937  energy(sigma->0) =      -13.89056520
  exchange ACFDT corr.  =        -0.00804035  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7227: real time      0.7288
    SETDIJ:  cpu time      1.2455: real time      1.2509
    TRIAL :  cpu time    279.2995: real time    281.6604
    CORREC:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.1748: real time      0.1763
    --------------------------------------------
      LOOP:  cpu time    281.4457: real time    283.8197

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2860845E-03  (-0.1579212E-03)
 number of electron      15.0000000 magnetization       0.0000142
 augmentation part       -0.0013774 magnetization       0.0000218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.40103709
  -exchange      EXHF   =        33.29225453
  -V(xc)+E(xc)   XCENC  =       -83.53473184
  PAW double counting   =    102211.20611159  -102110.25326640
  entropy T*S    EENTRO =        -0.00712217
  eigenvalues    EBANDS =       -35.39425539
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89322920 eV

  energy without entropy =      -13.88610703  energy(sigma->0) =      -13.89085515
  exchange ACFDT corr.  =        -0.00803931  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7227: real time      0.7287
    SETDIJ:  cpu time      1.2464: real time      1.2516
    TRIAL :  cpu time    279.3394: real time    281.6975
    CORREC:  cpu time      0.0026: real time      0.0027
    CHARGE:  cpu time      0.1751: real time      0.1766
    --------------------------------------------
      LOOP:  cpu time    281.4867: real time    283.8575

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1126930E-03  (-0.9128642E-04)
 number of electron      15.0000000 magnetization       0.0000148
 augmentation part       -0.0011036 magnetization       0.0000197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.40072730
  -exchange      EXHF   =        33.29225568
  -V(xc)+E(xc)   XCENC  =       -83.53511753
  PAW double counting   =    103999.08298471  -103898.13084237
  entropy T*S    EENTRO =        -0.00710915
  eigenvalues    EBANDS =       -35.39360207
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89334190 eV

  energy without entropy =      -13.88623275  energy(sigma->0) =      -13.89097218
  exchange ACFDT corr.  =        -0.00803613  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7224: real time      0.7284
    SETDIJ:  cpu time      1.2484: real time      1.2538
    TRIAL :  cpu time    278.8483: real time    281.2086
    CORREC:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.1745: real time      0.1760
    --------------------------------------------
      LOOP:  cpu time    280.9967: real time    283.3701

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7518467E-04  (-0.7255998E-04)
 number of electron      15.0000000 magnetization       0.0000150
 augmentation part       -0.0010981 magnetization       0.0000168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.39997875
  -exchange      EXHF   =        33.29237537
  -V(xc)+E(xc)   XCENC  =       -83.53528382
  PAW double counting   =    104692.21039730  -104591.25857399
  entropy T*S    EENTRO =        -0.00709568
  eigenvalues    EBANDS =       -35.39407320
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89341708 eV

  energy without entropy =      -13.88632140  energy(sigma->0) =      -13.89105185
  exchange ACFDT corr.  =        -0.00803181  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7225: real time      0.7285
    SETDIJ:  cpu time      1.2464: real time      1.2518
    TRIAL :  cpu time    278.4912: real time    280.8413
    CORREC:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.1751: real time      0.1766
    --------------------------------------------
      LOOP:  cpu time    280.6385: real time    283.0015

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6540252E-04  (-0.6013414E-04)
 number of electron      15.0000000 magnetization       0.0000151
 augmentation part       -0.0012216 magnetization       0.0000134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.39982772
  -exchange      EXHF   =        33.29253745
  -V(xc)+E(xc)   XCENC  =       -83.53536219
  PAW double counting   =    104770.29672945  -104669.34500469
  entropy T*S    EENTRO =        -0.00708230
  eigenvalues    EBANDS =       -35.39428826
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89348248 eV

  energy without entropy =      -13.88640018  energy(sigma->0) =      -13.89112172
  exchange ACFDT corr.  =        -0.00802709  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7289
    SETDIJ:  cpu time      1.2379: real time      1.2433
    TRIAL :  cpu time    277.8798: real time    280.2172
    CORREC:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.1751: real time      0.1766
    --------------------------------------------
      LOOP:  cpu time    280.0188: real time    282.3690

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5596038E-04  (-0.4752052E-04)
 number of electron      15.0000000 magnetization       0.0000151
 augmentation part       -0.0013913 magnetization       0.0000101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.39991842
  -exchange      EXHF   =        33.29269857
  -V(xc)+E(xc)   XCENC  =       -83.53541737
  PAW double counting   =    104552.77057079  -104451.81884491
  entropy T*S    EENTRO =        -0.00706935
  eigenvalues    EBANDS =       -35.39437395
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89353844 eV

  energy without entropy =      -13.88646910  energy(sigma->0) =      -13.89118200
  exchange ACFDT corr.  =        -0.00802231  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7228: real time      0.7289
    SETDIJ:  cpu time      1.2390: real time      1.2445
    TRIAL :  cpu time    277.8808: real time    280.2160
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1747: real time      0.1762
    --------------------------------------------
      LOOP:  cpu time    280.0206: real time    282.3688

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4477639E-04  (-0.3574469E-04)
 number of electron      15.0000000 magnetization       0.0000150
 augmentation part       -0.0015604 magnetization       0.0000074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.39972238
  -exchange      EXHF   =        33.29284272
  -V(xc)+E(xc)   XCENC  =       -83.53546621
  PAW double counting   =    104226.89724018  -104125.94549534
  entropy T*S    EENTRO =        -0.00705711
  eigenvalues    EBANDS =       -35.39474201
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89358322 eV

  energy without entropy =      -13.88652611  energy(sigma->0) =      -13.89123085
  exchange ACFDT corr.  =        -0.00801732  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7225: real time      0.7286
    SETDIJ:  cpu time      1.2374: real time      1.2430
    TRIAL :  cpu time    278.5207: real time    280.8469
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1758: real time      0.1773
    --------------------------------------------
      LOOP:  cpu time    280.6597: real time    282.9992

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3401480E-04  (-0.2629696E-04)
 number of electron      15.0000000 magnetization       0.0000149
 augmentation part       -0.0017076 magnetization       0.0000053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.39939702
  -exchange      EXHF   =        33.29296819
  -V(xc)+E(xc)   XCENC  =       -83.53550614
  PAW double counting   =    103896.49237341  -103795.54062588
  entropy T*S    EENTRO =        -0.00704582
  eigenvalues    EBANDS =       -35.39520184
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89361724 eV

  energy without entropy =      -13.88657141  energy(sigma->0) =      -13.89126863
  exchange ACFDT corr.  =        -0.00801258  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7228: real time      0.7288
    SETDIJ:  cpu time      1.2369: real time      1.2423
    TRIAL :  cpu time    278.0782: real time    280.4044
    CORREC:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.1758: real time      0.1776
    --------------------------------------------
      LOOP:  cpu time    280.2170: real time    282.5566

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2527257E-04  (-0.1926250E-04)
 number of electron      15.0000000 magnetization       0.0000148
 augmentation part       -0.0018243 magnetization       0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.39920586
  -exchange      EXHF   =        33.29307878
  -V(xc)+E(xc)   XCENC  =       -83.53553547
  PAW double counting   =    103609.97914422  -103509.02733443
  entropy T*S    EENTRO =        -0.00703556
  eigenvalues    EBANDS =       -35.39557308
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89364251 eV

  energy without entropy =      -13.88660694  energy(sigma->0) =      -13.89129732
  exchange ACFDT corr.  =        -0.00800816  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7287
    SETDIJ:  cpu time      1.2380: real time      1.2435
    TRIAL :  cpu time    278.4617: real time    280.7922
    CORREC:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.1763: real time      0.1778
    --------------------------------------------
      LOOP:  cpu time    280.6023: real time    282.9455

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1873956E-04  (-0.1446517E-04)
 number of electron      15.0000000 magnetization       0.0000146
 augmentation part       -0.0019123 magnetization       0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.39918491
  -exchange      EXHF   =        33.29317810
  -V(xc)+E(xc)   XCENC  =       -83.53555717
  PAW double counting   =    103387.54237203  -103286.59059800
  entropy T*S    EENTRO =        -0.00702636
  eigenvalues    EBANDS =       -35.39566490
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89366125 eV

  energy without entropy =      -13.88663489  energy(sigma->0) =      -13.89131913
  exchange ACFDT corr.  =        -0.00800418  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7224: real time      0.7284
    SETDIJ:  cpu time      1.2375: real time      1.2431
    TRIAL :  cpu time    278.3527: real time    280.6876
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1768: real time      0.1783
    --------------------------------------------
      LOOP:  cpu time    280.4927: real time    282.8408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1418624E-04  (-0.1116746E-04)
 number of electron      15.0000000 magnetization       0.0000144
 augmentation part       -0.0019762 magnetization       0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.39924387
  -exchange      EXHF   =        33.29326712
  -V(xc)+E(xc)   XCENC  =       -83.53557711
  PAW double counting   =    103226.49540588  -103125.54363970
  entropy T*S    EENTRO =        -0.00701817
  eigenvalues    EBANDS =       -35.39569054
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89367543 eV

  energy without entropy =      -13.88665727  energy(sigma->0) =      -13.89133605
  exchange ACFDT corr.  =        -0.00800065  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7285
    SETDIJ:  cpu time      1.2357: real time      1.2410
    TRIAL :  cpu time    278.2475: real time    280.5872
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1757: real time      0.1773
    --------------------------------------------
      LOOP:  cpu time    280.3850: real time    282.7375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1100337E-04  (-0.8830551E-05)
 number of electron      15.0000000 magnetization       0.0000142
 augmentation part       -0.0020211 magnetization       0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.39933343
  -exchange      EXHF   =        33.29334528
  -V(xc)+E(xc)   XCENC  =       -83.53559842
  PAW double counting   =    103116.69372174  -103015.74198841
  entropy T*S    EENTRO =        -0.00701093
  eigenvalues    EBANDS =       -35.39564418
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89368644 eV

  energy without entropy =      -13.88667550  energy(sigma->0) =      -13.89134946
  exchange ACFDT corr.  =        -0.00799757  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7284
    SETDIJ:  cpu time      1.2364: real time      1.2419
    TRIAL :  cpu time    278.4910: real time    280.8310
    CORREC:  cpu time      0.0030: real time      0.0030
    EDDIAG:  cpu time    278.3021: real time    280.6127
    CHARGE:  cpu time      0.1749: real time      0.1763
    --------------------------------------------
      LOOP:  cpu time    558.9309: real time    563.5942

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8695730E-05  (-0.7069943E-05)
 number of electron      15.0000000 magnetization       0.0000140
 augmentation part       -0.0020519 magnetization       0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.39945119
  -exchange      EXHF   =        33.29347149
  -V(xc)+E(xc)   XCENC  =       -83.53562121
  PAW double counting   =    103045.44458364  -102944.49286332
  entropy T*S    EENTRO =        -0.00700459
  eigenvalues    EBANDS =       -35.39557412
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89369513 eV

  energy without entropy =      -13.88669054  energy(sigma->0) =      -13.89136027
  exchange ACFDT corr.  =        -0.00799492  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   2.3206


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7642       2 -69.8045       3 -69.8955       4 -69.8049       5 -69.7646
 
 
 
 E-fermi :   3.2302     XC(G=0):  -5.1128     alpha+bet : -8.9779

 Fermi energy:         3.2302044749

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9355      1.00000
      2     -10.0317      1.00000
      3      -8.6266      1.00000
      4      -6.7187      1.00000
      5      -4.3054      1.00000
      6      -1.5575      1.00000
      7       1.6510      1.00000
      8       4.6766     -0.00000
      9       5.4129     -0.00000
     10       7.9347     -0.00000
     11       8.0128     -0.00000
     12      12.0240      0.00000
     13      12.0826      0.00000
     14      16.3671      0.00000
     15      16.4638      0.00000
     16      16.4840      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6350      1.00000
      2      -9.7310      1.00000
      3      -8.3245      1.00000
      4      -6.4141      1.00000
      5      -3.9937      1.00000
      6      -1.2531      1.00000
      7       1.9598      1.00000
      8       4.9396     -0.00000
      9       5.6640     -0.00000
     10       8.1759     -0.00000
     11       8.2494     -0.00000
     12      12.1425      0.00000
     13      12.2804      0.00000
     14      12.3959      0.00000
     15      13.1874      0.00000
     16      14.2523      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6350      1.00000
      2      -9.7310      1.00000
      3      -8.3245      1.00000
      4      -6.4141      1.00000
      5      -3.9937      1.00000
      6      -1.2531      1.00000
      7       1.9598      1.00000
      8       4.9396     -0.00000
      9       5.6640     -0.00000
     10       8.1758     -0.00000
     11       8.2496     -0.00000
     12      12.1737      0.00000
     13      12.2508      0.00000
     14      12.3995      0.00000
     15      13.2114      0.00000
     16      13.9810      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6350      1.00000
      2      -9.7310      1.00000
      3      -8.3245      1.00000
      4      -6.4141      1.00000
      5      -3.9937      1.00000
      6      -1.2531      1.00000
      7       1.9598      1.00000
      8       4.9396     -0.00000
      9       5.6640     -0.00000
     10       8.1757     -0.00000
     11       8.2496     -0.00000
     12      12.1663      0.00000
     13      12.2472      0.00000
     14      12.4011      0.00000
     15      13.1956      0.00000
     16      14.0550      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.7333      1.00000
      2      -8.8285      1.00000
      3      -7.4182      1.00000
      4      -5.5004      1.00000
      5      -3.0617      1.00000
      6      -0.3437      1.00000
      7       2.8511      1.01101
      8       5.6747     -0.00000
      9       6.4019     -0.00000
     10       7.9800     -0.00000
     11       8.7132     -0.00000
     12       9.2828      0.00000
     13       9.4226      0.00000
     14       9.5998      0.00000
     15      11.6680      0.00000
     16      12.8971      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7333      1.00000
      2      -8.8285      1.00000
      3      -7.4182      1.00000
      4      -5.5004      1.00000
      5      -3.0617      1.00000
      6      -0.3437      1.00000
      7       2.8511      1.01101
      8       5.6751     -0.00000
      9       6.4018     -0.00000
     10       7.9800     -0.00000
     11       8.7131     -0.00000
     12       9.2564      0.00000
     13       9.4060      0.00000
     14       9.6619      0.00000
     15      11.7780      0.00000
     16      12.5313      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7333      1.00000
      2      -8.8285      1.00000
      3      -7.4182      1.00000
      4      -5.5004      1.00000
      5      -3.0617      1.00000
      6      -0.3437      1.00000
      7       2.8511      1.01101
      8       5.6747     -0.00000
      9       6.4018     -0.00000
     10       7.9798     -0.00000
     11       8.7132     -0.00000
     12       9.3201      0.00000
     13       9.3774      0.00000
     14       9.6356      0.00000
     15      11.8457      0.00000
     16      12.6737      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.2283      1.00000
      2      -7.3224      1.00000
      3      -5.9063      1.00000
      4      -3.9805      1.00000
      5      -1.5294      1.00000
      6       1.1221      1.00000
      7       3.5365     -0.02627
      8       4.4068     -0.00000
      9       4.9931     -0.00000
     10       6.0461     -0.00000
     11       7.1336     -0.00000
     12       7.7201     -0.00000
     13       7.8154      0.00000
     14       9.8475      0.00000
     15      10.2094      0.00000
     16      10.2521      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2283      1.00000
      2      -7.3224      1.00000
      3      -5.9063      1.00000
      4      -3.9805      1.00000
      5      -1.5294      1.00000
      6       1.1221      1.00000
      7       3.5365     -0.02626
      8       4.4068     -0.00000
      9       4.9931     -0.00000
     10       6.0461     -0.00000
     11       7.1344     -0.00000
     12       7.7368     -0.00000
     13       7.8161      0.00000
     14       9.8659      0.00000
     15      10.0752      0.00000
     16      10.3721      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2283      1.00000
      2      -7.3224      1.00000
      3      -5.9063      1.00000
      4      -3.9805      1.00000
      5      -1.5294      1.00000
      6       1.1220      1.00000
      7       3.5365     -0.02627
      8       4.4068     -0.00000
      9       4.9931     -0.00000
     10       6.0461     -0.00000
     11       7.1354     -0.00000
     12       7.7488     -0.00000
     13       7.8154      0.00000
     14       9.9306      0.00000
     15      10.1180      0.00000
     16      10.2348      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1144      1.00000
      2      -5.2088      1.00000
      3      -3.7912      1.00000
      4      -1.8852      1.00000
      5      -0.1609      1.00000
      6       0.3280      1.00000
      7       1.1793      1.00000
      8       2.4304      1.00000
      9       3.3995     -0.00002
     10       4.2194     -0.00000
     11       6.2665     -0.00000
     12       6.6008     -0.00000
     13       9.0326      0.00000
     14       9.1153      0.00000
     15       9.1848      0.00000
     16      10.7369      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.1144      1.00000
      2      -5.2088      1.00000
      3      -3.7912      1.00000
      4      -1.8852      1.00000
      5      -0.1609      1.00000
      6       0.3280      1.00000
      7       1.1793      1.00000
      8       2.4303      1.00000
      9       3.3994      0.00009
     10       4.2194     -0.00000
     11       6.2657     -0.00000
     12       6.6006     -0.00000
     13       8.7610      0.00000
     14       9.1909      0.00000
     15       9.2420      0.00000
     16      11.1717      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.1144      1.00000
      2      -5.2088      1.00000
      3      -3.7912      1.00000
      4      -1.8852      1.00000
      5      -0.1609      1.00000
      6       0.3280      1.00000
      7       1.1793      1.00000
      8       2.4303      1.00000
      9       3.3995      0.00005
     10       4.2194     -0.00000
     11       6.2660     -0.00000
     12       6.6008     -0.00000
     13       8.9939      0.00000
     14       9.0360      0.00000
     15       9.2050      0.00000
     16      10.6726      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.4065      1.00000
      2      -3.3713      1.00000
      3      -2.5099      1.00000
      4      -2.4881      1.00000
      5      -1.3342      1.00000
      6      -0.9193      1.00000
      7       0.6641      1.00000
      8       1.3788      1.00000
      9       3.4185     -0.01820
     10       3.5231     -0.02916
     11       5.7101     -0.00000
     12       6.0410     -0.00000
     13       8.6535      0.00000
     14       8.7103      0.00000
     15      10.7075      0.00000
     16      11.4370      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4064      1.00000
      2      -3.3713      1.00000
      3      -2.5099      1.00000
      4      -2.4881      1.00000
      5      -1.3341      1.00000
      6      -0.9193      1.00000
      7       0.6641      1.00000
      8       1.3788      1.00000
      9       3.4185     -0.01821
     10       3.5231     -0.02917
     11       5.7100     -0.00000
     12       6.0410     -0.00000
     13       8.5784      0.00000
     14       8.8119      0.00000
     15      10.7016      0.00000
     16      11.0201      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4065      1.00000
      2      -3.3713      1.00000
      3      -2.5099      1.00000
      4      -2.4881      1.00000
      5      -1.3342      1.00000
      6      -0.9193      1.00000
      7       0.6642      1.00000
      8       1.3788      1.00000
      9       3.4185     -0.01814
     10       3.5232     -0.02914
     11       5.7100     -0.00000
     12       6.0410     -0.00000
     13       8.4871      0.00000
     14       8.9117      0.00000
     15      10.8701      0.00000
     16      11.2825      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0339      1.00000
      2      -9.1294      1.00000
      3      -7.7204      1.00000
      4      -5.8049      1.00000
      5      -3.3718      1.00000
      6      -0.6459      1.00000
      7       2.5618      1.00001
      8       5.4488     -0.00000
      9       6.1614     -0.00000
     10       8.6203     -0.00000
     11       8.6548     -0.00000
     12      10.4546      0.00000
     13      10.6162      0.00000
     14      11.0280      0.00000
     15      11.1240      0.00000
     16      12.0299      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0339      1.00000
      2      -9.1294      1.00000
      3      -7.7204      1.00000
      4      -5.8049      1.00000
      5      -3.3718      1.00000
      6      -0.6459      1.00000
      7       2.5618      1.00001
      8       5.4489     -0.00000
      9       6.1614     -0.00000
     10       8.6215     -0.00000
     11       8.6536     -0.00000
     12      10.4815      0.00000
     13      10.5848      0.00000
     14      10.9921      0.00000
     15      11.3671      0.00000
     16      12.3901      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0339      1.00000
      2      -9.1294      1.00000
      3      -7.7204      1.00000
      4      -5.8049      1.00000
      5      -3.3718      1.00000
      6      -0.6459      1.00000
      7       2.5618      1.00001
      8       5.4488     -0.00000
      9       6.1614     -0.00000
     10       8.6214     -0.00000
     11       8.6545     -0.00000
     12      10.4607      0.00000
     13      10.5189      0.00000
     14      10.9798      0.00000
     15      11.1458      0.00000
     16      12.1391      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8306      1.00000
      2      -7.9251      1.00000
      3      -6.5113      1.00000
      4      -4.5877      1.00000
      5      -2.1373      1.00000
      6       0.5527      1.00000
      7       3.6621     -0.00464
      8       5.8379     -0.00000
      9       6.7166     -0.00000
     10       7.0045     -0.00000
     11       7.2603     -0.00000
     12       8.4224     -0.00000
     13       8.7735      0.00000
     14       9.4655      0.00000
     15       9.6418      0.00000
     16       9.8371      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8306      1.00000
      2      -7.9251      1.00000
      3      -6.5113      1.00000
      4      -4.5877      1.00000
      5      -2.1373      1.00000
      6       0.5527      1.00000
      7       3.6621     -0.00464
      8       5.8377     -0.00000
      9       6.7156     -0.00000
     10       7.0043     -0.00000
     11       7.2532     -0.00000
     12       8.3992     -0.00000
     13       8.6736      0.00000
     14       9.5118      0.00000
     15       9.7610      0.00000
     16       9.7708      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8306      1.00000
      2      -7.9251      1.00000
      3      -6.5113      1.00000
      4      -4.5877      1.00000
      5      -2.1373      1.00000
      6       0.5527      1.00000
      7       3.6621     -0.00464
      8       5.8379     -0.00000
      9       6.7165     -0.00000
     10       7.0046     -0.00000
     11       7.2550     -0.00000
     12       8.3986     -0.00000
     13       8.7120      0.00000
     14       9.5370      0.00000
     15       9.6902      0.00000
     16       9.8191      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8306      1.00000
      2      -7.9251      1.00000
      3      -6.5113      1.00000
      4      -4.5877      1.00000
      5      -2.1373      1.00000
      6       0.5527      1.00000
      7       3.6621     -0.00464
      8       5.8378     -0.00000
      9       6.7158     -0.00000
     10       7.0044     -0.00000
     11       7.2525     -0.00000
     12       8.3949     -0.00000
     13       8.6945      0.00000
     14       9.4748      0.00000
     15       9.7025      0.00000
     16       9.8550      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8306      1.00000
      2      -7.9251      1.00000
      3      -6.5113      1.00000
      4      -4.5877      1.00000
      5      -2.1373      1.00000
      6       0.5527      1.00000
      7       3.6621     -0.00465
      8       5.8377     -0.00000
      9       6.7155     -0.00000
     10       7.0043     -0.00000
     11       7.2525     -0.00000
     12       8.3762     -0.00000
     13       8.5884      0.00000
     14       9.5048      0.00000
     15       9.7096      0.00000
     16       9.9061      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8306      1.00000
      2      -7.9251      1.00000
      3      -6.5113      1.00000
      4      -4.5877      1.00000
      5      -2.1373      1.00000
      6       0.5527      1.00000
      7       3.6621     -0.00464
      8       5.8378     -0.00000
      9       6.7169     -0.00000
     10       7.0046     -0.00000
     11       7.2591     -0.00000
     12       8.3882     -0.00000
     13       8.6501      0.00000
     14       9.4827      0.00000
     15       9.6813      0.00000
     16       9.8278      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.0207      1.00000
      2      -6.1146      1.00000
      3      -4.6965      1.00000
      4      -2.7719      1.00000
      5      -0.3533      1.00000
      6       1.7802      1.00000
      7       2.4342      1.00000
      8       3.1781      0.71309
      9       4.3912     -0.00000
     10       5.5217     -0.00000
     11       6.1357     -0.00000
     12       7.4583     -0.00000
     13       8.4034      0.00000
     14       8.4951      0.00000
     15       8.5223      0.00000
     16       8.8304      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0207      1.00000
      2      -6.1146      1.00000
      3      -4.6965      1.00000
      4      -2.7719      1.00000
      5      -0.3532      1.00000
      6       1.7803      1.00000
      7       2.4342      1.00000
      8       3.1780      0.71327
      9       4.3911     -0.00000
     10       5.5214     -0.00000
     11       6.1357     -0.00000
     12       7.4576     -0.00000
     13       8.4271      0.00000
     14       8.4467      0.00000
     15       8.6115      0.00000
     16       8.6937      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0207      1.00000
      2      -6.1146      1.00000
      3      -4.6965      1.00000
      4      -2.7719      1.00000
      5      -0.3533      1.00000
      6       1.7802      1.00000
      7       2.4342      1.00000
      8       3.1780      0.71328
      9       4.3912     -0.00000
     10       5.5213     -0.00000
     11       6.1357     -0.00000
     12       7.4585     -0.00000
     13       8.2869      0.00000
     14       8.4902      0.00000
     15       8.5157      0.00000
     16       9.5775      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.0207      1.00000
      2      -6.1146      1.00000
      3      -4.6965      1.00000
      4      -2.7719      1.00000
      5      -0.3533      1.00000
      6       1.7802      1.00000
      7       2.4342      1.00000
      8       3.1781      0.71306
      9       4.3912     -0.00000
     10       5.5213     -0.00000
     11       6.1357     -0.00000
     12       7.4579     -0.00000
     13       8.3333      0.00000
     14       8.4742      0.00000
     15       8.6470      0.00000
     16       8.7230      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0207      1.00000
      2      -6.1146      1.00000
      3      -4.6965      1.00000
      4      -2.7719      1.00000
      5      -0.3533      1.00000
      6       1.7802      1.00000
      7       2.4342      1.00000
      8       3.1780      0.71326
      9       4.3911     -0.00000
     10       5.5215     -0.00000
     11       6.1357     -0.00000
     12       7.4584     -0.00000
     13       8.3400      0.00000
     14       8.4220      0.00000
     15       8.6182      0.00000
     16       8.8057      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0207      1.00000
      2      -6.1146      1.00000
      3      -4.6965      1.00000
      4      -2.7719      1.00000
      5      -0.3532      1.00000
      6       1.7803      1.00000
      7       2.4342      1.00000
      8       3.1780      0.71334
      9       4.3911     -0.00000
     10       5.5212     -0.00000
     11       6.1357     -0.00000
     12       7.4579     -0.00000
     13       8.3302      0.00000
     14       8.3721      0.00000
     15       8.5859      0.00000
     16       9.5121      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5978      1.00000
      2      -3.6972      1.00000
      3      -2.2966      1.00000
      4      -1.5786      1.00000
      5      -0.8156      1.00000
      6      -0.3753      1.00000
      7       0.8606      1.00000
      8       2.3160      1.00000
      9       2.8499      1.01082
     10       4.7167     -0.00000
     11       5.1007     -0.00000
     12       6.8908     -0.00000
     13       7.5549      0.00000
     14       7.7340      0.00000
     15       8.5540      0.00000
     16       9.2039      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5978      1.00000
      2      -3.6972      1.00000
      3      -2.2966      1.00000
      4      -1.5786      1.00000
      5      -0.8156      1.00000
      6      -0.3752      1.00000
      7       0.8605      1.00000
      8       2.3159      1.00000
      9       2.8499      1.01083
     10       4.7165     -0.00000
     11       5.1007     -0.00000
     12       6.8908     -0.00000
     13       7.6546      0.00000
     14       7.7147      0.00000
     15       8.3741      0.00000
     16      10.1153      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5978      1.00000
      2      -3.6973      1.00000
      3      -2.2966      1.00000
      4      -1.5786      1.00000
      5      -0.8156      1.00000
      6      -0.3753      1.00000
      7       0.8606      1.00000
      8       2.3159      1.00000
      9       2.8500      1.01083
     10       4.7165     -0.00000
     11       5.1007     -0.00000
     12       6.8909     -0.00000
     13       7.6853      0.00000
     14       7.9794      0.00000
     15       8.2259      0.00000
     16       9.3731      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5978      1.00000
      2      -3.6973      1.00000
      3      -2.2966      1.00000
      4      -1.5786      1.00000
      5      -0.8156      1.00000
      6      -0.3753      1.00000
      7       0.8606      1.00000
      8       2.3159      1.00000
      9       2.8499      1.01083
     10       4.7165     -0.00000
     11       5.1007     -0.00000
     12       6.8909     -0.00000
     13       7.7426      0.00000
     14       7.7800      0.00000
     15       8.2709      0.00000
     16       9.7162      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5978      1.00000
      2      -3.6972      1.00000
      3      -2.2966      1.00000
      4      -1.5786      1.00000
      5      -0.8156      1.00000
      6      -0.3752      1.00000
      7       0.8606      1.00000
      8       2.3159      1.00000
      9       2.8500      1.01083
     10       4.7165     -0.00000
     11       5.1007     -0.00000
     12       6.8909     -0.00000
     13       7.6235      0.00000
     14       7.8568      0.00000
     15       8.2815      0.00000
     16       9.7741      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5978      1.00000
      2      -3.6972      1.00000
      3      -2.2966      1.00000
      4      -1.5786      1.00000
      5      -0.8156      1.00000
      6      -0.3752      1.00000
      7       0.8605      1.00000
      8       2.3158      1.00000
      9       2.8500      1.01083
     10       4.7165     -0.00000
     11       5.1007     -0.00000
     12       6.8907     -0.00000
     13       7.6804      0.00000
     14       7.6895      0.00000
     15       8.3880      0.00000
     16       9.3034      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3221      1.00000
      2      -6.4161      1.00000
      3      -4.9989      1.00000
      4      -3.0718      1.00000
      5      -0.6285      1.00000
      6       1.9701      1.00000
      7       4.2425     -0.00000
      8       4.6382     -0.00000
      9       5.2615     -0.00000
     10       5.5119     -0.00000
     11       6.0741     -0.00000
     12       6.5483     -0.00000
     13       7.6216      0.00000
     14       8.1993      0.00000
     15       8.2363      0.00000
     16       8.2422      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3221      1.00000
      2      -6.4161      1.00000
      3      -4.9989      1.00000
      4      -3.0718      1.00000
      5      -0.6285      1.00000
      6       1.9700      1.00000
      7       4.2425     -0.00000
      8       4.6382     -0.00000
      9       5.2615     -0.00000
     10       5.5118     -0.00000
     11       6.0744     -0.00000
     12       6.5483     -0.00000
     13       7.3158      0.00000
     14       7.9461      0.00000
     15       8.3343      0.00000
     16       8.8263      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3221      1.00000
      2      -6.4161      1.00000
      3      -4.9989      1.00000
      4      -3.0718      1.00000
      5      -0.6285      1.00000
      6       1.9700      1.00000
      7       4.2425     -0.00000
      8       4.6383     -0.00000
      9       5.2617     -0.00000
     10       5.5118     -0.00000
     11       6.0745     -0.00000
     12       6.5485     -0.00000
     13       7.3715      0.00000
     14       8.1227      0.00000
     15       8.1452      0.00000
     16       8.5198      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.2009      1.00000
      2      -4.2980      1.00000
      3      -2.8871      1.00000
      4      -0.9930      1.00000
      5       0.7359      1.00000
      6       1.1927      1.00000
      7       2.0255      1.00000
      8       3.1936      0.65116
      9       3.6733     -0.00375
     10       4.2460     -0.00000
     11       4.6786     -0.00000
     12       5.1498     -0.00000
     13       6.2305      0.00000
     14       7.3769      0.00000
     15       7.5726      0.00000
     16       8.9074      0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2009      1.00000
      2      -4.2980      1.00000
      3      -2.8871      1.00000
      4      -0.9930      1.00000
      5       0.7360      1.00000
      6       1.1927      1.00000
      7       2.0254      1.00000
      8       3.1935      0.65144
      9       3.6732     -0.00376
     10       4.2459     -0.00000
     11       4.6786     -0.00000
     12       5.1498     -0.00000
     13       6.5476      0.00000
     14       7.4340      0.00000
     15       7.4890      0.00000
     16       7.6310      0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.2009      1.00000
      2      -4.2980      1.00000
      3      -2.8871      1.00000
      4      -0.9930      1.00000
      5       0.7359      1.00000
      6       1.1927      1.00000
      7       2.0255      1.00000
      8       3.1936      0.65126
      9       3.6733     -0.00375
     10       4.2460     -0.00000
     11       4.6788     -0.00000
     12       5.1498     -0.00000
     13       6.5115      0.00000
     14       7.3648      0.00000
     15       7.3668      0.00000
     16       8.2358      0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.2009      1.00000
      2      -4.2980      1.00000
      3      -2.8871      1.00000
      4      -0.9930      1.00000
      5       0.7359      1.00000
      6       1.1927      1.00000
      7       2.0255      1.00000
      8       3.1936      0.65104
      9       3.6733     -0.00375
     10       4.2460     -0.00000
     11       4.6787     -0.00000
     12       5.1498     -0.00000
     13       6.4823      0.00000
     14       7.3303      0.00000
     15       7.5905      0.00000
     16       7.7250      0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2009      1.00000
      2      -4.2980      1.00000
      3      -2.8871      1.00000
      4      -0.9930      1.00000
      5       0.7359      1.00000
      6       1.1927      1.00000
      7       2.0255      1.00000
      8       3.1936      0.65130
      9       3.6733     -0.00375
     10       4.2459     -0.00000
     11       4.6787     -0.00000
     12       5.1498     -0.00000
     13       6.2516      0.00000
     14       7.3521      0.00000
     15       7.6369      0.00000
     16       7.8709      0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.2009      1.00000
      2      -4.2980      1.00000
      3      -2.8871      1.00000
      4      -0.9930      1.00000
      5       0.7360      1.00000
      6       1.1927      1.00000
      7       2.0255      1.00000
      8       3.1935      0.65150
      9       3.6732     -0.00376
     10       4.2459     -0.00000
     11       4.6787     -0.00000
     12       5.1498     -0.00000
     13       6.3385      0.00000
     14       7.3170      0.00000
     15       7.7998      0.00000
     16       7.8739      0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4896      1.00000
      2      -2.4505      1.00000
      3      -1.5912      1.00000
      4      -1.5872      1.00000
      5      -0.4514      1.00000
      6      -0.0367      1.00000
      7       1.5220      1.00000
      8       2.2116      1.00000
      9       3.3258      0.14302
     10       3.6619     -0.00467
     11       4.4229     -0.00000
     12       5.1103     -0.00000
     13       6.2079      0.00000
     14       6.6506      0.00000
     15       6.9376      0.00000
     16       7.5446      0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4896      1.00000
      2      -2.4506      1.00000
      3      -1.5912      1.00000
      4      -1.5871      1.00000
      5      -0.4513      1.00000
      6      -0.0367      1.00000
      7       1.5219      1.00000
      8       2.2115      1.00000
      9       3.3258      0.14330
     10       3.6618     -0.00468
     11       4.4227     -0.00000
     12       5.1103     -0.00000
     13       6.4772      0.00000
     14       6.6114      0.00000
     15       6.7505      0.00000
     16       7.5009      0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4896      1.00000
      2      -2.4505      1.00000
      3      -1.5911      1.00000
      4      -1.5872      1.00000
      5      -0.4514      1.00000
      6      -0.0367      1.00000
      7       1.5220      1.00000
      8       2.2116      1.00000
      9       3.3258      0.14309
     10       3.6618     -0.00467
     11       4.4228     -0.00000
     12       5.1102     -0.00000
     13       6.5655      0.00000
     14       6.6512      0.00000
     15       6.7397      0.00000
     16       7.4342      0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7668      1.00000
      2      -1.8810      1.00000
      3      -0.5256      1.00000
      4       0.2105      1.00000
      5       0.2634      1.00000
      6       0.8741      1.00000
      7       1.0453      1.00000
      8       1.3711      1.00000
      9       2.5170      1.00000
     10       2.5279      1.00001
     11       4.4430     -0.00000
     12       4.4524     -0.00000
     13       5.1308      0.00000
     14       6.4820      0.00000
     15       6.9792      0.00000
     16       7.8644      0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7668      1.00000
      2      -1.8810      1.00000
      3      -0.5256      1.00000
      4       0.2105      1.00000
      5       0.2634      1.00000
      6       0.8741      1.00000
      7       1.0453      1.00000
      8       1.3710      1.00000
      9       2.5170      1.00000
     10       2.5279      1.00001
     11       4.4429     -0.00000
     12       4.4524     -0.00000
     13       5.1153      0.00000
     14       6.6845      0.00000
     15       6.8542      0.00000
     16       6.9360      0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7668      1.00000
      2      -1.8811      1.00000
      3      -0.5256      1.00000
      4       0.2106      1.00000
      5       0.2633      1.00000
      6       0.8740      1.00000
      7       1.0453      1.00000
      8       1.3710      1.00000
      9       2.5173      1.00000
     10       2.5279      1.00001
     11       4.4429     -0.00000
     12       4.4523     -0.00000
     13       5.2389      0.00000
     14       6.4210      0.00000
     15       6.9388      0.00000
     16       6.9585      0.00000
 Fermi energy:         3.2302044749

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9354      1.00000
      2     -10.0317      1.00000
      3      -8.6265      1.00000
      4      -6.7187      1.00000
      5      -4.3054      1.00000
      6      -1.5575      1.00000
      7       1.6510      1.00000
      8       4.6766     -0.00000
      9       5.4129     -0.00000
     10       7.9346     -0.00000
     11       8.0130     -0.00000
     12      12.0228      0.00000
     13      12.0838      0.00000
     14      16.3056      0.00000
     15      16.4421      0.00000
     16      16.5064      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6350      1.00000
      2      -9.7310      1.00000
      3      -8.3245      1.00000
      4      -6.4141      1.00000
      5      -3.9937      1.00000
      6      -1.2531      1.00000
      7       1.9598      1.00000
      8       4.9396     -0.00000
      9       5.6640     -0.00000
     10       8.1758     -0.00000
     11       8.2495     -0.00000
     12      12.1470      0.00000
     13      12.2699      0.00000
     14      12.4146      0.00000
     15      13.1946      0.00000
     16      14.0855      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6350      1.00000
      2      -9.7310      1.00000
      3      -8.3245      1.00000
      4      -6.4141      1.00000
      5      -3.9937      1.00000
      6      -1.2531      1.00000
      7       1.9598      1.00000
      8       4.9396     -0.00000
      9       5.6640     -0.00000
     10       8.1756     -0.00000
     11       8.2496     -0.00000
     12      12.1607      0.00000
     13      12.2620      0.00000
     14      12.3783      0.00000
     15      13.2120      0.00000
     16      13.9690      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6350      1.00000
      2      -9.7310      1.00000
      3      -8.3245      1.00000
      4      -6.4141      1.00000
      5      -3.9937      1.00000
      6      -1.2531      1.00000
      7       1.9598      1.00000
      8       4.9396     -0.00000
      9       5.6640     -0.00000
     10       8.1756     -0.00000
     11       8.2496     -0.00000
     12      12.1529      0.00000
     13      12.2732      0.00000
     14      12.3700      0.00000
     15      13.2232      0.00000
     16      14.1433      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.7333      1.00000
      2      -8.8285      1.00000
      3      -7.4182      1.00000
      4      -5.5004      1.00000
      5      -3.0618      1.00000
      6      -0.3438      1.00000
      7       2.8511      1.01101
      8       5.6746     -0.00000
      9       6.4018     -0.00000
     10       7.9795     -0.00000
     11       8.7127     -0.00000
     12       9.2006      0.00000
     13       9.2934      0.00000
     14       9.8042      0.00000
     15      12.3958      0.00000
     16      12.6652      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7333      1.00000
      2      -8.8285      1.00000
      3      -7.4182      1.00000
      4      -5.5004      1.00000
      5      -3.0618      1.00000
      6      -0.3438      1.00000
      7       2.8511      1.01101
      8       5.6747     -0.00000
      9       6.4020     -0.00000
     10       7.9797     -0.00000
     11       8.7130     -0.00000
     12       9.1964      0.00000
     13       9.3505      0.00000
     14       9.7735      0.00000
     15      11.6354      0.00000
     16      12.6752      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7333      1.00000
      2      -8.8285      1.00000
      3      -7.4182      1.00000
      4      -5.5004      1.00000
      5      -3.0618      1.00000
      6      -0.3438      1.00000
      7       2.8511      1.01101
      8       5.6749     -0.00000
      9       6.4024     -0.00000
     10       7.9803     -0.00000
     11       8.7135     -0.00000
     12       9.2780      0.00000
     13       9.3713      0.00000
     14       9.7911      0.00000
     15      11.7806      0.00000
     16      12.4997      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.2283      1.00000
      2      -7.3223      1.00000
      3      -5.9063      1.00000
      4      -3.9805      1.00000
      5      -1.5295      1.00000
      6       1.1220      1.00000
      7       3.5365     -0.02626
      8       4.4068     -0.00000
      9       4.9933     -0.00000
     10       6.0461     -0.00000
     11       7.1333     -0.00000
     12       7.7905     -0.00000
     13       7.8175      0.00000
     14       9.9553      0.00000
     15      10.0008      0.00000
     16      10.2812      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2283      1.00000
      2      -7.3223      1.00000
      3      -5.9063      1.00000
      4      -3.9805      1.00000
      5      -1.5295      1.00000
      6       1.1220      1.00000
      7       3.5365     -0.02626
      8       4.4069     -0.00000
      9       4.9933     -0.00000
     10       6.0462     -0.00000
     11       7.1362     -0.00000
     12       7.8170     -0.00000
     13       7.9127      0.00000
     14       9.7493      0.00000
     15      10.1114      0.00000
     16      10.2575      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2283      1.00000
      2      -7.3223      1.00000
      3      -5.9063      1.00000
      4      -3.9805      1.00000
      5      -1.5294      1.00000
      6       1.1220      1.00000
      7       3.5365     -0.02625
      8       4.4068     -0.00000
      9       4.9931     -0.00000
     10       6.0461     -0.00000
     11       7.1341     -0.00000
     12       7.7258     -0.00000
     13       7.8139     -0.00000
     14      10.0580      0.00000
     15      10.0813      0.00000
     16      10.1903      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1144      1.00000
      2      -5.2088      1.00000
      3      -3.7912      1.00000
      4      -1.8852      1.00000
      5      -0.1609      1.00000
      6       0.3280      1.00000
      7       1.1792      1.00000
      8       2.4303      1.00000
      9       3.3994      0.00011
     10       4.2194     -0.00000
     11       6.2659     -0.00000
     12       6.6006     -0.00000
     13       8.8156      0.00000
     14       9.0115      0.00000
     15       9.3049      0.00000
     16      11.0266      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.1144      1.00000
      2      -5.2088      1.00000
      3      -3.7912      1.00000
      4      -1.8852      1.00000
      5      -0.1609      1.00000
      6       0.3280      1.00000
      7       1.1793      1.00000
      8       2.4304      1.00000
      9       3.3994      0.00017
     10       4.2194     -0.00000
     11       6.2658     -0.00000
     12       6.6005     -0.00000
     13       8.9824      0.00000
     14       8.9833      0.00000
     15       9.1769      0.00000
     16      10.8556      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.1144      1.00000
      2      -5.2088      1.00000
      3      -3.7912      1.00000
      4      -1.8852      1.00000
      5      -0.1608      1.00000
      6       0.3280      1.00000
      7       1.1793      1.00000
      8       2.4303      1.00000
      9       3.3994      0.00025
     10       4.2194     -0.00000
     11       6.2661     -0.00000
     12       6.6006     -0.00000
     13       8.8704      0.00000
     14       9.0829      0.00000
     15       9.2700      0.00000
     16      10.6616      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.4064      1.00000
      2      -3.3712      1.00000
      3      -2.5099      1.00000
      4      -2.4880      1.00000
      5      -1.3341      1.00000
      6      -0.9192      1.00000
      7       0.6641      1.00000
      8       1.3787      1.00000
      9       3.4184     -0.01804
     10       3.5231     -0.02918
     11       5.7100     -0.00000
     12       6.0410     -0.00000
     13       8.6128      0.00000
     14       8.7994      0.00000
     15      10.9412      0.00000
     16      11.3278      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4064      1.00000
      2      -3.3712      1.00000
      3      -2.5099      1.00000
      4      -2.4880      1.00000
      5      -1.3342      1.00000
      6      -0.9192      1.00000
      7       0.6642      1.00000
      8       1.3788      1.00000
      9       3.4184     -0.01804
     10       3.5231     -0.02916
     11       5.7099     -0.00000
     12       6.0410     -0.00000
     13       8.5430      0.00000
     14       9.0439      0.00000
     15      10.6818      0.00000
     16      11.0290      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4064      1.00000
      2      -3.3712      1.00000
      3      -2.5099      1.00000
      4      -2.4880      1.00000
      5      -1.3341      1.00000
      6      -0.9192      1.00000
      7       0.6642      1.00000
      8       1.3787      1.00000
      9       3.4185     -0.01813
     10       3.5231     -0.02918
     11       5.7099     -0.00000
     12       6.0410     -0.00000
     13       8.5051      0.00000
     14       8.8957      0.00000
     15      10.9763      0.00000
     16      11.2711      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0339      1.00000
      2      -9.1294      1.00000
      3      -7.7203      1.00000
      4      -5.8049      1.00000
      5      -3.3718      1.00000
      6      -0.6459      1.00000
      7       2.5618      1.00001
      8       5.4488     -0.00000
      9       6.1615     -0.00000
     10       8.6204     -0.00000
     11       8.6550     -0.00000
     12      10.4691      0.00000
     13      10.6285      0.00000
     14      10.9917      0.00000
     15      11.1641      0.00000
     16      11.9136      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0339      1.00000
      2      -9.1294      1.00000
      3      -7.7203      1.00000
      4      -5.8049      1.00000
      5      -3.3718      1.00000
      6      -0.6459      1.00000
      7       2.5618      1.00001
      8       5.4488     -0.00000
      9       6.1615     -0.00000
     10       8.6218     -0.00000
     11       8.6547     -0.00000
     12      10.4816      0.00000
     13      10.5990      0.00000
     14      11.1239      0.00000
     15      11.5034      0.00000
     16      12.0719      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0339      1.00000
      2      -9.1294      1.00000
      3      -7.7203      1.00000
      4      -5.8049      1.00000
      5      -3.3718      1.00000
      6      -0.6459      1.00000
      7       2.5618      1.00001
      8       5.4488     -0.00000
      9       6.1615     -0.00000
     10       8.6213     -0.00000
     11       8.6554     -0.00000
     12      10.4750      0.00000
     13      10.5579      0.00000
     14      10.9762      0.00000
     15      11.1116      0.00000
     16      12.3575      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8305      1.00000
      2      -7.9250      1.00000
      3      -6.5113      1.00000
      4      -4.5877      1.00000
      5      -2.1374      1.00000
      6       0.5526      1.00000
      7       3.6621     -0.00465
      8       5.8377     -0.00000
      9       6.7159     -0.00000
     10       7.0044     -0.00000
     11       7.2499     -0.00000
     12       8.3224     -0.00000
     13       8.7326      0.00000
     14       9.4349      0.00000
     15       9.7136      0.00000
     16       9.9224      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8305      1.00000
      2      -7.9250      1.00000
      3      -6.5113      1.00000
      4      -4.5877      1.00000
      5      -2.1374      1.00000
      6       0.5526      1.00000
      7       3.6621     -0.00464
      8       5.8379     -0.00000
      9       6.7162     -0.00000
     10       7.0045     -0.00000
     11       7.2516     -0.00000
     12       8.3233     -0.00000
     13       8.7360      0.00000
     14       9.5880      0.00000
     15       9.7177      0.00000
     16       9.8211      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8305      1.00000
      2      -7.9250      1.00000
      3      -6.5113      1.00000
      4      -4.5877      1.00000
      5      -2.1374      1.00000
      6       0.5526      1.00000
      7       3.6621     -0.00464
      8       5.8379     -0.00000
      9       6.7166     -0.00000
     10       7.0045     -0.00000
     11       7.2516     -0.00000
     12       8.3064     -0.00000
     13       8.7742      0.00000
     14       9.6780      0.00000
     15       9.6906      0.00000
     16       9.7398      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8305      1.00000
      2      -7.9250      1.00000
      3      -6.5113      1.00000
      4      -4.5877      1.00000
      5      -2.1374      1.00000
      6       0.5526      1.00000
      7       3.6621     -0.00464
      8       5.8378     -0.00000
      9       6.7158     -0.00000
     10       7.0043     -0.00000
     11       7.2435     -0.00000
     12       8.3063     -0.00000
     13       8.8377      0.00000
     14       9.3263      0.00000
     15       9.7817      0.00000
     16       9.9015      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8305      1.00000
      2      -7.9250      1.00000
      3      -6.5113      1.00000
      4      -4.5877      1.00000
      5      -2.1374      1.00000
      6       0.5526      1.00000
      7       3.6621     -0.00464
      8       5.8377     -0.00000
      9       6.7154     -0.00000
     10       7.0043     -0.00000
     11       7.2457     -0.00000
     12       8.3270     -0.00000
     13       8.7961      0.00000
     14       9.5271      0.00000
     15       9.6676      0.00000
     16       9.7868      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8305      1.00000
      2      -7.9250      1.00000
      3      -6.5113      1.00000
      4      -4.5877      1.00000
      5      -2.1374      1.00000
      6       0.5526      1.00000
      7       3.6621     -0.00465
      8       5.8378     -0.00000
      9       6.7155     -0.00000
     10       7.0043     -0.00000
     11       7.2455     -0.00000
     12       8.3150     -0.00000
     13       8.6933      0.00000
     14       9.6116      0.00000
     15       9.7101      0.00000
     16       9.8033      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.0207      1.00000
      2      -6.1146      1.00000
      3      -4.6965      1.00000
      4      -2.7719      1.00000
      5      -0.3533      1.00000
      6       1.7803      1.00000
      7       2.4342      1.00000
      8       3.1780      0.71351
      9       4.3912     -0.00000
     10       5.5215     -0.00000
     11       6.1357     -0.00000
     12       7.4576     -0.00000
     13       8.2164      0.00000
     14       8.5344      0.00000
     15       8.6174      0.00000
     16       8.7874      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0207      1.00000
      2      -6.1146      1.00000
      3      -4.6965      1.00000
      4      -2.7719      1.00000
      5      -0.3533      1.00000
      6       1.7803      1.00000
      7       2.4342      1.00000
      8       3.1780      0.71325
      9       4.3912     -0.00000
     10       5.5217     -0.00000
     11       6.1357     -0.00000
     12       7.4583     -0.00000
     13       8.3396      0.00000
     14       8.3488      0.00000
     15       8.6051      0.00000
     16       8.8881      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0207      1.00000
      2      -6.1146      1.00000
      3      -4.6965      1.00000
      4      -2.7719      1.00000
      5      -0.3533      1.00000
      6       1.7803      1.00000
      7       2.4342      1.00000
      8       3.1780      0.71325
      9       4.3912     -0.00000
     10       5.5215     -0.00000
     11       6.1357     -0.00000
     12       7.4584     -0.00000
     13       8.3285      0.00000
     14       8.4914      0.00000
     15       8.6124      0.00000
     16       8.8914      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.0207      1.00000
      2      -6.1146      1.00000
      3      -4.6965      1.00000
      4      -2.7719      1.00000
      5      -0.3533      1.00000
      6       1.7803      1.00000
      7       2.4342      1.00000
      8       3.1780      0.71354
      9       4.3912     -0.00000
     10       5.5213     -0.00000
     11       6.1357     -0.00000
     12       7.4577     -0.00000
     13       8.2503      0.00000
     14       8.5270      0.00000
     15       8.5353      0.00000
     16       8.8521      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0207      1.00000
      2      -6.1146      1.00000
      3      -4.6965      1.00000
      4      -2.7719      1.00000
      5      -0.3533      1.00000
      6       1.7803      1.00000
      7       2.4342      1.00000
      8       3.1780      0.71332
      9       4.3911     -0.00000
     10       5.5214     -0.00000
     11       6.1357     -0.00000
     12       7.4584     -0.00000
     13       8.2675      0.00000
     14       8.5076      0.00000
     15       8.5315      0.00000
     16       8.8500      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0207      1.00000
      2      -6.1146      1.00000
      3      -4.6965      1.00000
      4      -2.7719      1.00000
      5      -0.3533      1.00000
      6       1.7803      1.00000
      7       2.4342      1.00000
      8       3.1781      0.71321
      9       4.3912     -0.00000
     10       5.5213     -0.00000
     11       6.1357     -0.00000
     12       7.4574     -0.00000
     13       8.2648      0.00000
     14       8.4460      0.00000
     15       8.5957      0.00000
     16       9.7655      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5978      1.00000
      2      -3.6972      1.00000
      3      -2.2965      1.00000
      4      -1.5785      1.00000
      5      -0.8155      1.00000
      6      -0.3752      1.00000
      7       0.8606      1.00000
      8       2.3157      1.00000
      9       2.8500      1.01083
     10       4.7165     -0.00000
     11       5.1007     -0.00000
     12       6.8908     -0.00000
     13       7.6384      0.00000
     14       7.8117      0.00000
     15       8.5114      0.00000
     16       9.0958      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5978      1.00000
      2      -3.6972      1.00000
      3      -2.2965      1.00000
      4      -1.5785      1.00000
      5      -0.8156      1.00000
      6      -0.3752      1.00000
      7       0.8606      1.00000
      8       2.3159      1.00000
      9       2.8499      1.01082
     10       4.7166     -0.00000
     11       5.1006     -0.00000
     12       6.8910     -0.00000
     13       7.5402      0.00000
     14       7.7324      0.00000
     15       8.4259      0.00000
     16       9.5305      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5978      1.00000
      2      -3.6972      1.00000
      3      -2.2965      1.00000
      4      -1.5785      1.00000
      5      -0.8155      1.00000
      6      -0.3752      1.00000
      7       0.8606      1.00000
      8       2.3159      1.00000
      9       2.8499      1.01082
     10       4.7165     -0.00000
     11       5.1006     -0.00000
     12       6.8911     -0.00000
     13       7.7449      0.00000
     14       7.8226      0.00000
     15       8.9539      0.00000
     16       9.0832      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5978      1.00000
      2      -3.6972      1.00000
      3      -2.2965      1.00000
      4      -1.5785      1.00000
      5      -0.8155      1.00000
      6      -0.3752      1.00000
      7       0.8606      1.00000
      8       2.3158      1.00000
      9       2.8499      1.01082
     10       4.7164     -0.00000
     11       5.1006     -0.00000
     12       6.8909     -0.00000
     13       7.6061      0.00000
     14       7.9882      0.00000
     15       8.4335      0.00000
     16       8.9648      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5978      1.00000
      2      -3.6972      1.00000
      3      -2.2965      1.00000
      4      -1.5785      1.00000
      5      -0.8155      1.00000
      6      -0.3752      1.00000
      7       0.8606      1.00000
      8       2.3158      1.00000
      9       2.8499      1.01082
     10       4.7165     -0.00000
     11       5.1007     -0.00000
     12       6.8909     -0.00000
     13       7.5807      0.00000
     14       7.8631      0.00000
     15       8.3012      0.00000
     16       9.5148      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5978      1.00000
      2      -3.6972      1.00000
      3      -2.2965      1.00000
      4      -1.5785      1.00000
      5      -0.8156      1.00000
      6      -0.3752      1.00000
      7       0.8606      1.00000
      8       2.3159      1.00000
      9       2.8499      1.01082
     10       4.7165     -0.00000
     11       5.1007     -0.00000
     12       6.8910     -0.00000
     13       7.5660      0.00000
     14       7.7595      0.00000
     15       8.3663      0.00000
     16      10.3042      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3220      1.00000
      2      -6.4161      1.00000
      3      -4.9988      1.00000
      4      -3.0718      1.00000
      5      -0.6286      1.00000
      6       1.9700      1.00000
      7       4.2425     -0.00000
      8       4.6383     -0.00000
      9       5.2616     -0.00000
     10       5.5119     -0.00000
     11       6.0745     -0.00000
     12       6.5484     -0.00000
     13       7.6524      0.00000
     14       7.7688      0.00000
     15       8.0984      0.00000
     16       8.8799      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3220      1.00000
      2      -6.4161      1.00000
      3      -4.9989      1.00000
      4      -3.0718      1.00000
      5      -0.6285      1.00000
      6       1.9700      1.00000
      7       4.2425     -0.00000
      8       4.6383     -0.00000
      9       5.2615     -0.00000
     10       5.5119     -0.00000
     11       6.0743     -0.00000
     12       6.5484     -0.00000
     13       7.3079      0.00000
     14       8.1690      0.00000
     15       8.2826      0.00000
     16       8.4972      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3220      1.00000
      2      -6.4161      1.00000
      3      -4.9989      1.00000
      4      -3.0718      1.00000
      5      -0.6285      1.00000
      6       1.9700      1.00000
      7       4.2426     -0.00000
      8       4.6382     -0.00000
      9       5.2616     -0.00000
     10       5.5119     -0.00000
     11       6.0743     -0.00000
     12       6.5483     -0.00000
     13       7.6271      0.00000
     14       7.7655      0.00000
     15       8.0985      0.00000
     16       8.9127      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.2008      1.00000
      2      -4.2980      1.00000
      3      -2.8870      1.00000
      4      -0.9930      1.00000
      5       0.7360      1.00000
      6       1.1928      1.00000
      7       2.0254      1.00000
      8       3.1936      0.65130
      9       3.6733     -0.00375
     10       4.2459     -0.00000
     11       4.6788     -0.00000
     12       5.1498     -0.00000
     13       6.2440      0.00000
     14       7.5128      0.00000
     15       7.5800      0.00000
     16       7.7754      0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2008      1.00000
      2      -4.2980      1.00000
      3      -2.8871      1.00000
      4      -0.9930      1.00000
      5       0.7360      1.00000
      6       1.1928      1.00000
      7       2.0255      1.00000
      8       3.1937      0.65085
      9       3.6734     -0.00375
     10       4.2459     -0.00000
     11       4.6787     -0.00000
     12       5.1498     -0.00000
     13       6.3243      0.00000
     14       7.3134      0.00000
     15       7.7181      0.00000
     16       7.8359      0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.2008      1.00000
      2      -4.2980      1.00000
      3      -2.8871      1.00000
      4      -0.9930      1.00000
      5       0.7360      1.00000
      6       1.1927      1.00000
      7       2.0255      1.00000
      8       3.1936      0.65103
      9       3.6733     -0.00375
     10       4.2459     -0.00000
     11       4.6786     -0.00000
     12       5.1498     -0.00000
     13       6.6347      0.00000
     14       7.2953      0.00000
     15       7.3574      0.00000
     16       7.8291      0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.2008      1.00000
      2      -4.2980      1.00000
      3      -2.8871      1.00000
      4      -0.9930      1.00000
      5       0.7360      1.00000
      6       1.1928      1.00000
      7       2.0254      1.00000
      8       3.1935      0.65151
      9       3.6733     -0.00375
     10       4.2460     -0.00000
     11       4.6788     -0.00000
     12       5.1498     -0.00000
     13       6.3991      0.00000
     14       7.3667      0.00000
     15       7.4143      0.00000
     16       7.9518      0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2008      1.00000
      2      -4.2980      1.00000
      3      -2.8871      1.00000
      4      -0.9930      1.00000
      5       0.7360      1.00000
      6       1.1927      1.00000
      7       2.0255      1.00000
      8       3.1936      0.65120
      9       3.6733     -0.00375
     10       4.2460     -0.00000
     11       4.6787     -0.00000
     12       5.1498     -0.00000
     13       6.3226      0.00000
     14       7.5104      0.00000
     15       7.5388      0.00000
     16       7.7432      0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.2008      1.00000
      2      -4.2980      1.00000
      3      -2.8870      1.00000
      4      -0.9930      1.00000
      5       0.7360      1.00000
      6       1.1927      1.00000
      7       2.0255      1.00000
      8       3.1937      0.65091
      9       3.6734     -0.00375
     10       4.2460     -0.00000
     11       4.6787     -0.00000
     12       5.1498     -0.00000
     13       6.4126      0.00000
     14       7.4062      0.00000
     15       7.5236      0.00000
     16       7.8015      0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4896      1.00000
      2      -2.4505      1.00000
      3      -1.5911      1.00000
      4      -1.5871      1.00000
      5      -0.4513      1.00000
      6      -0.0366      1.00000
      7       1.5220      1.00000
      8       2.2114      1.00000
      9       3.3259      0.14272
     10       3.6618     -0.00468
     11       4.4230     -0.00000
     12       5.1101     -0.00000
     13       6.2712      0.00000
     14       6.7474      0.00000
     15       6.8274      0.00000
     16       7.4992      0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4896      1.00000
      2      -2.4504      1.00000
      3      -1.5910      1.00000
      4      -1.5872      1.00000
      5      -0.4514      1.00000
      6      -0.0366      1.00000
      7       1.5221      1.00000
      8       2.2115      1.00000
      9       3.3259      0.14271
     10       3.6619     -0.00467
     11       4.4232     -0.00000
     12       5.1100     -0.00000
     13       6.1080      0.00000
     14       6.7120      0.00000
     15       6.9224      0.00000
     16       8.3166      0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4896      1.00000
      2      -2.4505      1.00000
      3      -1.5911      1.00000
      4      -1.5871      1.00000
      5      -0.4513      1.00000
      6      -0.0366      1.00000
      7       1.5220      1.00000
      8       2.2115      1.00000
      9       3.3259      0.14280
     10       3.6619     -0.00466
     11       4.4231     -0.00000
     12       5.1100     -0.00000
     13       6.0824      0.00000
     14       6.7269      0.00000
     15       6.9641      0.00000
     16       7.5665      0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7667      1.00000
      2      -1.8810      1.00000
      3      -0.5255      1.00000
      4       0.2106      1.00000
      5       0.2634      1.00000
      6       0.8741      1.00000
      7       1.0454      1.00000
      8       1.3711      1.00000
      9       2.5172      1.00000
     10       2.5280      1.00001
     11       4.4428     -0.00000
     12       4.4524     -0.00000
     13       5.2764      0.00000
     14       6.6087      0.00000
     15       6.7653      0.00000
     16       6.9085      0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7667      1.00000
      2      -1.8810      1.00000
      3      -0.5255      1.00000
      4       0.2106      1.00000
      5       0.2634      1.00000
      6       0.8741      1.00000
      7       1.0454      1.00000
      8       1.3711      1.00000
      9       2.5171      1.00000
     10       2.5281      1.00001
     11       4.4428     -0.00000
     12       4.4523     -0.00000
     13       5.1987      0.00000
     14       6.5917      0.00000
     15       6.8517      0.00000
     16       6.9131      0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7667      1.00000
      2      -1.8810      1.00000
      3      -0.5255      1.00000
      4       0.2106      1.00000
      5       0.2635      1.00000
      6       0.8742      1.00000
      7       1.0453      1.00000
      8       1.3711      1.00000
      9       2.5170      1.00000
     10       2.5281      1.00001
     11       4.4428     -0.00000
     12       4.4524     -0.00000
     13       5.1293      0.00000
     14       6.7138      0.00000
     15       6.8465      0.00000
     16       6.8636      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
  8.062  13.763   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.763  23.487   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.760  -0.000   0.000
 -0.006  -0.010  -0.000   5.470  -0.000  -0.000  15.768  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.760
 pseudopotential strength for first ion, spin component:           2
  8.062  13.763  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.763  23.487  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.760   0.000   0.000
 -0.006  -0.010   0.000   5.470  -0.000   0.000  15.768  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.760
 total augmentation occupancy for first ion, spin component:           1
117.531 -62.766   0.000  -0.008   0.000  -0.000  -0.033  -0.000
-62.766  33.520  -0.000  -0.005  -0.000   0.000   0.019   0.000
  0.000  -0.000   2.102   0.000  -0.000  -0.326  -0.000   0.000
 -0.008  -0.005   0.000   1.645   0.000  -0.000  -0.253  -0.000
  0.000  -0.000  -0.000   0.000   2.102   0.000  -0.000  -0.326
 -0.000   0.000  -0.326  -0.000   0.000   0.051   0.000  -0.000
 -0.033   0.019  -0.000  -0.253  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.326  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.001   0.000   0.001   0.000   0.001  -0.000  -0.000  -0.000
  0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000
  0.001  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.001  -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


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    201.9364: real time    203.3724
    FORNL :  cpu time      0.4489: real time      0.4544
    FORCOR:  cpu time      1.9643: real time      1.9754
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.478E-03 0.418E-03 0.183E+03   0.436E-13 0.276E-13 -.182E+03   -.485E-03 -.426E-03 -.132E+01
   0.329E-03 -.255E-03 0.912E+02   -.299E-14 0.229E-14 -.913E+02   -.360E-03 0.273E-03 0.148E+00
   0.244E-03 -.374E-04 0.761E-03   -.135E-12 -.815E-13 0.581E-11   -.249E-03 -.214E-04 -.126E-02
   -.107E-03 0.181E-03 -.912E+02   0.132E-12 0.810E-13 0.913E+02   0.768E-04 -.224E-03 -.148E+00
   0.104E-03 -.473E-03 -.183E+03   -.476E-13 -.263E-13 0.182E+03   -.104E-03 0.539E-03 0.132E+01
 -----------------------------------------------------------------------------------------------
   0.111E-02 -.173E-03 0.207E-02   -.971E-14 0.313E-14 -.568E-13   -.112E-02 0.140E-03 -.289E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000013      0.000004     -0.141087
      0.00000      0.00000      2.33311        -0.000013      0.000019      0.039760
      1.42873      0.82488      4.66621         0.000008     -0.000053     -0.000259
      2.85746      1.64976      6.99932        -0.000021     -0.000034     -0.039332
      0.00000      0.00000      9.33242         0.000012      0.000064      0.140918
 -----------------------------------------------------------------------------------
    total drift:                               -0.000045     -0.000030     -0.000926


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89369513 eV

  energy  without entropy=      -13.88669054  energy(sigma->0) =      -13.89136027
 


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


    POTLOK:  cpu time      1.9550: real time      1.9666


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.103E-02   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      1.2241: real time      1.3006
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0695: real time      0.0698
    POTLOK:  cpu time      1.9621: real time      1.9743
    EDDIAG:  cpu time    277.2649: real time    279.6089
    CHARGE:  cpu time      0.2028: real time      0.2044
 writing wavefunctions
     LOOP+:  cpu time   8409.9082: real time   8480.3273


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


    POTLOK:  cpu time      0.7251: real time      0.7310
    SETDIJ:  cpu time      1.2348: real time      1.2405
    TRIAL :  cpu time    278.6575: real time    281.0226
    CORREC:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.2029: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time    280.8312: real time    283.2105

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2247516E-03  (-0.7723357E-03)
 number of electron      15.0000000 magnetization       0.0000113
 augmentation part       -0.0021107 magnetization       0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.55627816
  -Hartree energ DENC   =      -703.90571171
  -exchange      EXHF   =        33.28982034
  -V(xc)+E(xc)   XCENC  =       -83.53707442
  PAW double counting   =    102995.21937835  -102894.26725397
  entropy T*S    EENTRO =        -0.00742945
  eigenvalues    EBANDS =       -34.82285722
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89346169 eV

  energy without entropy =      -13.88603223  energy(sigma->0) =      -13.89098520
  exchange ACFDT corr.  =        -0.00832669  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7228: real time      0.7286
    SETDIJ:  cpu time      1.2379: real time      1.2437
    TRIAL :  cpu time    278.6495: real time    281.0183
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2028: real time      0.2045
    --------------------------------------------
      LOOP:  cpu time    280.8163: real time    283.1986

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5667240E-03  (-0.4869897E-03)
 number of electron      15.0000000 magnetization       0.0000102
 augmentation part       -0.0021154 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.55627816
  -Hartree energ DENC   =      -703.47123795
  -exchange      EXHF   =        33.28750470
  -V(xc)+E(xc)   XCENC  =       -83.53793826
  PAW double counting   =    102987.82011307  -102886.86798089
  entropy T*S    EENTRO =        -0.00746678
  eigenvalues    EBANDS =       -35.25472203
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89402841 eV

  energy without entropy =      -13.88656163  energy(sigma->0) =      -13.89153948
  exchange ACFDT corr.  =        -0.00831651  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7288
    SETDIJ:  cpu time      1.2443: real time      1.2498
    TRIAL :  cpu time    279.1059: real time    281.4889
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2032: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time    281.2791: real time    283.6756

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3248667E-03  (-0.2116003E-03)
 number of electron      15.0000000 magnetization       0.0000094
 augmentation part       -0.0021234 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.55627816
  -Hartree energ DENC   =      -703.24198325
  -exchange      EXHF   =        33.28560542
  -V(xc)+E(xc)   XCENC  =       -83.53864383
  PAW double counting   =    102975.55449100  -102874.60232642
  entropy T*S    EENTRO =        -0.00751067
  eigenvalues    EBANDS =       -35.48169181
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89435328 eV

  energy without entropy =      -13.88684261  energy(sigma->0) =      -13.89184972
  exchange ACFDT corr.  =        -0.00834094  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7284
    SETDIJ:  cpu time      1.2406: real time      1.2464
    TRIAL :  cpu time    278.7131: real time    281.0831
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2032: real time      0.2048
    --------------------------------------------
      LOOP:  cpu time    280.8827: real time    283.2661

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1287495E-03  (-0.9345371E-04)
 number of electron      15.0000000 magnetization       0.0000087
 augmentation part       -0.0021353 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.55627816
  -Hartree energ DENC   =      -703.29878268
  -exchange      EXHF   =        33.28507978
  -V(xc)+E(xc)   XCENC  =       -83.53885593
  PAW double counting   =    102960.97975075  -102860.02762656
  entropy T*S    EENTRO =        -0.00752123
  eigenvalues    EBANDS =       -35.42419911
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89448203 eV

  energy without entropy =      -13.88696080  energy(sigma->0) =      -13.89197495
  exchange ACFDT corr.  =        -0.00837718  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7282
    SETDIJ:  cpu time      1.2405: real time      1.2459
    TRIAL :  cpu time    278.8613: real time    281.2266
    CORREC:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.2033: real time      0.2050
    --------------------------------------------
      LOOP:  cpu time    281.0302: real time    283.4089

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6320857E-04  (-0.6807550E-04)
 number of electron      15.0000000 magnetization       0.0000081
 augmentation part       -0.0021478 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.55627816
  -Hartree energ DENC   =      -703.38085449
  -exchange      EXHF   =        33.28532838
  -V(xc)+E(xc)   XCENC  =       -83.53879851
  PAW double counting   =    102948.94721025  -102847.99514268
  entropy T*S    EENTRO =        -0.00750161
  eigenvalues    EBANDS =       -35.34242936
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89454523 eV

  energy without entropy =      -13.88704362  energy(sigma->0) =      -13.89204470
  exchange ACFDT corr.  =        -0.00838474  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7283
    SETDIJ:  cpu time      1.2449: real time      1.2509
    TRIAL :  cpu time    278.6674: real time    281.0242
    CORREC:  cpu time      0.0028: real time      0.0031
    CHARGE:  cpu time      0.2031: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time    280.8412: real time    283.2116

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4993510E-04  (-0.3483193E-04)
 number of electron      15.0000000 magnetization       0.0000075
 augmentation part       -0.0021573 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.55627816
  -Hartree energ DENC   =      -703.37752503
  -exchange      EXHF   =        33.28570180
  -V(xc)+E(xc)   XCENC  =       -83.53869847
  PAW double counting   =    102941.41435867  -102840.46237360
  entropy T*S    EENTRO =        -0.00748138
  eigenvalues    EBANDS =       -35.34621933
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89459517 eV

  energy without entropy =      -13.88711379  energy(sigma->0) =      -13.89210138
  exchange ACFDT corr.  =        -0.00836458  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7217: real time      0.7275
    SETDIJ:  cpu time      1.2445: real time      1.2500
    TRIAL :  cpu time    279.2426: real time    281.5912
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2029: real time      0.2048
    --------------------------------------------
      LOOP:  cpu time    281.4151: real time    283.7770

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2254073E-04  (-0.1552744E-04)
 number of electron      15.0000000 magnetization       0.0000071
 augmentation part       -0.0021624 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.55627816
  -Hartree energ DENC   =      -703.36384463
  -exchange      EXHF   =        33.28603907
  -V(xc)+E(xc)   XCENC  =       -83.53859994
  PAW double counting   =    102936.44474649  -102835.49280391
  entropy T*S    EENTRO =        -0.00747643
  eigenvalues    EBANDS =       -35.36033582
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89461771 eV

  energy without entropy =      -13.88714128  energy(sigma->0) =      -13.89212557
  exchange ACFDT corr.  =        -0.00834591  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7279
    SETDIJ:  cpu time      1.2390: real time      1.2447
    TRIAL :  cpu time    279.1420: real time    281.5109
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2032: real time      0.2048
    --------------------------------------------
      LOOP:  cpu time    281.3098: real time    283.6917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1142107E-04  (-0.1043801E-04)
 number of electron      15.0000000 magnetization       0.0000066
 augmentation part       -0.0021640 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.55627816
  -Hartree energ DENC   =      -703.39053466
  -exchange      EXHF   =        33.28631390
  -V(xc)+E(xc)   XCENC  =       -83.53850992
  PAW double counting   =    102932.99702768  -102832.04509321
  entropy T*S    EENTRO =        -0.00748086
  eigenvalues    EBANDS =       -35.33401890
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89462913 eV

  energy without entropy =      -13.88714827  energy(sigma->0) =      -13.89213551
  exchange ACFDT corr.  =        -0.00834389  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7283
    SETDIJ:  cpu time      1.2361: real time      1.2417
    TRIAL :  cpu time    278.0942: real time    280.4543
    CORREC:  cpu time      0.0028: real time      0.0028
    EDDIAG:  cpu time    278.9380: real time    281.2786
    CHARGE:  cpu time      0.2030: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time    559.1973: real time    563.9111

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7671115E-05  (-0.6357782E-05)
 number of electron      15.0000000 magnetization       0.0000062
 augmentation part       -0.0021641 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.55627816
  -Hartree energ DENC   =      -703.42010643
  -exchange      EXHF   =        33.28635376
  -V(xc)+E(xc)   XCENC  =       -83.53847254
  PAW double counting   =    102931.06194483  -102830.11000194
  entropy T*S    EENTRO =        -0.00748472
  eigenvalues    EBANDS =       -35.30460430
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89463680 eV

  energy without entropy =      -13.88715208  energy(sigma->0) =      -13.89214190
  exchange ACFDT corr.  =        -0.00835103  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9798


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7628       2 -69.8017       3 -69.8901       4 -69.7964       5 -69.7616
 
 
 
 E-fermi :   3.2369     XC(G=0):  -5.1139     alpha+bet : -8.9779

 Fermi energy:         3.2368612537

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9286      1.00000
      2     -10.0181      1.00000
      3      -8.6176      1.00000
      4      -6.7195      1.00000
      5      -4.3060      1.00000
      6      -1.5560      1.00000
      7       1.6508      1.00000
      8       4.6693     -0.00000
      9       5.4066     -0.00000
     10       7.9308     -0.00000
     11       8.0074     -0.00000
     12      11.8984      0.00000
     13      12.2010      0.00000
     14      16.0576      0.00000
     15      16.3548      0.00000
     16      16.8148      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6281      1.00000
      2      -9.7174      1.00000
      3      -8.3156      1.00000
      4      -6.4149      1.00000
      5      -3.9943      1.00000
      6      -1.2517      1.00000
      7       1.9595      1.00000
      8       4.9324     -0.00000
      9       5.6578     -0.00000
     10       8.1715     -0.00000
     11       8.2439     -0.00000
     12      12.0201      0.00000
     13      12.2959      0.00000
     14      12.4596      0.00000
     15      13.2208      0.00000
     16      14.1170      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6281      1.00000
      2      -9.7174      1.00000
      3      -8.3156      1.00000
      4      -6.4149      1.00000
      5      -3.9943      1.00000
      6      -1.2517      1.00000
      7       1.9595      1.00000
      8       4.9324     -0.00000
      9       5.6578     -0.00000
     10       8.1715     -0.00000
     11       8.2439     -0.00000
     12      12.0202      0.00000
     13      12.2968      0.00000
     14      12.4592      0.00000
     15      13.2327      0.00000
     16      13.9980      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6281      1.00000
      2      -9.7174      1.00000
      3      -8.3156      1.00000
      4      -6.4149      1.00000
      5      -3.9943      1.00000
      6      -1.2517      1.00000
      7       1.9595      1.00000
      8       4.9324     -0.00000
      9       5.6578     -0.00000
     10       8.1715     -0.00000
     11       8.2439     -0.00000
     12      12.0198      0.00000
     13      12.2966      0.00000
     14      12.4589      0.00000
     15      13.2253      0.00000
     16      14.0687      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.7265      1.00000
      2      -8.8148      1.00000
      3      -7.4092      1.00000
      4      -5.5013      1.00000
      5      -3.0624      1.00000
      6      -0.3424      1.00000
      7       2.8508      1.00982
      8       5.6675     -0.00000
      9       6.3945     -0.00000
     10       7.9788     -0.00000
     11       8.7211      0.00000
     12       8.9236      0.00000
     13       9.3333      0.00000
     14      10.0463      0.00000
     15      11.6348      0.00000
     16      12.8650      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7265      1.00000
      2      -8.8148      1.00000
      3      -7.4092      1.00000
      4      -5.5013      1.00000
      5      -3.0624      1.00000
      6      -0.3424      1.00000
      7       2.8508      1.00982
      8       5.6675     -0.00000
      9       6.3945     -0.00000
     10       7.9788     -0.00000
     11       8.7211      0.00000
     12       8.9238      0.00000
     13       9.3322      0.00000
     14      10.0460      0.00000
     15      11.5934      0.00000
     16      12.7172      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7265      1.00000
      2      -8.8148      1.00000
      3      -7.4092      1.00000
      4      -5.5013      1.00000
      5      -3.0624      1.00000
      6      -0.3424      1.00000
      7       2.8508      1.00982
      8       5.6675     -0.00000
      9       6.3945     -0.00000
     10       7.9788     -0.00000
     11       8.7211      0.00000
     12       8.9237      0.00000
     13       9.3325      0.00000
     14      10.0460      0.00000
     15      11.6280      0.00000
     16      12.8141      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.2215      1.00000
      2      -7.3086      1.00000
      3      -5.8972      1.00000
      4      -3.9813      1.00000
      5      -1.5301      1.00000
      6       1.1234      1.00000
      7       3.5410     -0.02711
      8       4.4132     -0.00000
      9       5.0021     -0.00000
     10       6.0544     -0.00000
     11       7.1246     -0.00000
     12       7.6832     -0.00000
     13       7.8399     -0.00000
     14       9.7832      0.00000
     15      10.1336      0.00000
     16      10.3902      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2215      1.00000
      2      -7.3086      1.00000
      3      -5.8972      1.00000
      4      -3.9813      1.00000
      5      -1.5301      1.00000
      6       1.1234      1.00000
      7       3.5410     -0.02711
      8       4.4132     -0.00000
      9       5.0021     -0.00000
     10       6.0543     -0.00000
     11       7.1246     -0.00000
     12       7.6832     -0.00000
     13       7.8398     -0.00000
     14       9.7836      0.00000
     15      10.1352      0.00000
     16      10.3967      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2215      1.00000
      2      -7.3086      1.00000
      3      -5.8972      1.00000
      4      -3.9813      1.00000
      5      -1.5301      1.00000
      6       1.1234      1.00000
      7       3.5410     -0.02711
      8       4.4132     -0.00000
      9       5.0021     -0.00000
     10       6.0544     -0.00000
     11       7.1246     -0.00000
     12       7.6832     -0.00000
     13       7.8399     -0.00000
     14       9.7839      0.00000
     15      10.1338      0.00000
     16      10.3908      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1077      1.00000
      2      -5.1948      1.00000
      3      -3.7819      1.00000
      4      -1.8857      1.00000
      5      -0.1554      1.00000
      6       0.3350      1.00000
      7       1.1868      1.00000
      8       2.4384      1.00000
      9       3.4012      0.00582
     10       4.2188     -0.00000
     11       6.2639     -0.00000
     12       6.5998     -0.00000
     13       8.6284     -0.00000
     14       9.0471      0.00000
     15       9.4161      0.00000
     16      10.8755      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.1077      1.00000
      2      -5.1948      1.00000
      3      -3.7819      1.00000
      4      -1.8857      1.00000
      5      -0.1554      1.00000
      6       0.3350      1.00000
      7       1.1868      1.00000
      8       2.4384      1.00000
      9       3.4012      0.00586
     10       4.2188     -0.00000
     11       6.2639     -0.00000
     12       6.5998     -0.00000
     13       8.6284     -0.00000
     14       9.0528      0.00000
     15       9.4160      0.00000
     16      11.0339      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.1077      1.00000
      2      -5.1948      1.00000
      3      -3.7819      1.00000
      4      -1.8857      1.00000
      5      -0.1554      1.00000
      6       0.3350      1.00000
      7       1.1868      1.00000
      8       2.4384      1.00000
      9       3.4012      0.00583
     10       4.2188     -0.00000
     11       6.2639     -0.00000
     12       6.5998     -0.00000
     13       8.6352     -0.00000
     14       9.0477      0.00000
     15       9.4157      0.00000
     16      10.7262      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3994      1.00000
      2      -3.3648      1.00000
      3      -2.4945      1.00000
      4      -2.4751      1.00000
      5      -1.3240      1.00000
      6      -0.9111      1.00000
      7       0.6632      1.00000
      8       1.3779      1.00000
      9       3.4172     -0.01104
     10       3.5231     -0.03079
     11       5.7102     -0.00000
     12       6.0422     -0.00000
     13       8.4249     -0.00000
     14       8.8900      0.00000
     15      10.6390      0.00000
     16      11.4439      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3994      1.00000
      2      -3.3648      1.00000
      3      -2.4945      1.00000
      4      -2.4751      1.00000
      5      -1.3240      1.00000
      6      -0.9111      1.00000
      7       0.6632      1.00000
      8       1.3779      1.00000
      9       3.4172     -0.01104
     10       3.5231     -0.03080
     11       5.7102     -0.00000
     12       6.0422     -0.00000
     13       8.4244     -0.00000
     14       8.8884      0.00000
     15      10.3634      0.00000
     16      11.2638      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3994      1.00000
      2      -3.3648      1.00000
      3      -2.4945      1.00000
      4      -2.4751      1.00000
      5      -1.3240      1.00000
      6      -0.9111      1.00000
      7       0.6632      1.00000
      8       1.3779      1.00000
      9       3.4172     -0.01102
     10       3.5231     -0.03079
     11       5.7102     -0.00000
     12       6.0422     -0.00000
     13       8.4256     -0.00000
     14       8.8877      0.00000
     15      10.6594      0.00000
     16      11.2372      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0271      1.00000
      2      -9.1157      1.00000
      3      -7.7114      1.00000
      4      -5.8058      1.00000
      5      -3.3725      1.00000
      6      -0.6445      1.00000
      7       2.5614      1.00001
      8       5.4419     -0.00000
      9       6.1552     -0.00000
     10       8.6162     -0.00000
     11       8.6482     -0.00000
     12      10.4554      0.00000
     13      10.5100      0.00000
     14      10.9999      0.00000
     15      11.1755      0.00000
     16      12.0500      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0271      1.00000
      2      -9.1157      1.00000
      3      -7.7114      1.00000
      4      -5.8058      1.00000
      5      -3.3725      1.00000
      6      -0.6445      1.00000
      7       2.5614      1.00001
      8       5.4419     -0.00000
      9       6.1552     -0.00000
     10       8.6162     -0.00000
     11       8.6482     -0.00000
     12      10.4603      0.00000
     13      10.5096      0.00000
     14      11.0272      0.00000
     15      11.2511      0.00000
     16      12.3036      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0271      1.00000
      2      -9.1157      1.00000
      3      -7.7114      1.00000
      4      -5.8058      1.00000
      5      -3.3725      1.00000
      6      -0.6445      1.00000
      7       2.5614      1.00001
      8       5.4419     -0.00000
      9       6.1552     -0.00000
     10       8.6162     -0.00000
     11       8.6482     -0.00000
     12      10.4556      0.00000
     13      10.5059      0.00000
     14      10.9859      0.00000
     15      11.1596      0.00000
     16      12.0971      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8237      1.00000
      2      -7.9113      1.00000
      3      -6.5023      1.00000
      4      -4.5886      1.00000
      5      -2.1381      1.00000
      6       0.5540      1.00000
      7       3.6619     -0.00530
      8       5.8407     -0.00000
      9       6.7122     -0.00000
     10       7.0141     -0.00000
     11       7.2231     -0.00000
     12       8.1950     -0.00000
     13       8.7766      0.00000
     14       9.3960      0.00000
     15       9.8147      0.00000
     16       9.9853      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8237      1.00000
      2      -7.9113      1.00000
      3      -6.5023      1.00000
      4      -4.5886      1.00000
      5      -2.1381      1.00000
      6       0.5540      1.00000
      7       3.6619     -0.00530
      8       5.8407     -0.00000
      9       6.7122     -0.00000
     10       7.0141     -0.00000
     11       7.2231     -0.00000
     12       8.1949     -0.00000
     13       8.7760      0.00000
     14       9.3849      0.00000
     15       9.8074      0.00000
     16       9.9789      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8237      1.00000
      2      -7.9113      1.00000
      3      -6.5023      1.00000
      4      -4.5886      1.00000
      5      -2.1381      1.00000
      6       0.5540      1.00000
      7       3.6619     -0.00530
      8       5.8407     -0.00000
      9       6.7122     -0.00000
     10       7.0141     -0.00000
     11       7.2232     -0.00000
     12       8.1957     -0.00000
     13       8.7816      0.00000
     14       9.4231      0.00000
     15       9.8165      0.00000
     16       9.9552      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8237      1.00000
      2      -7.9113      1.00000
      3      -6.5023      1.00000
      4      -4.5886      1.00000
      5      -2.1381      1.00000
      6       0.5540      1.00000
      7       3.6619     -0.00530
      8       5.8407     -0.00000
      9       6.7122     -0.00000
     10       7.0141     -0.00000
     11       7.2231     -0.00000
     12       8.1953     -0.00000
     13       8.7789      0.00000
     14       9.3758      0.00000
     15       9.8107      0.00000
     16       9.9817      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8237      1.00000
      2      -7.9113      1.00000
      3      -6.5023      1.00000
      4      -4.5886      1.00000
      5      -2.1381      1.00000
      6       0.5540      1.00000
      7       3.6619     -0.00530
      8       5.8407     -0.00000
      9       6.7122     -0.00000
     10       7.0141     -0.00000
     11       7.2231     -0.00000
     12       8.1952     -0.00000
     13       8.7762      0.00000
     14       9.3659      0.00000
     15       9.8189      0.00000
     16       9.9577      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8237      1.00000
      2      -7.9113      1.00000
      3      -6.5023      1.00000
      4      -4.5886      1.00000
      5      -2.1381      1.00000
      6       0.5540      1.00000
      7       3.6619     -0.00530
      8       5.8407     -0.00000
      9       6.7122     -0.00000
     10       7.0141     -0.00000
     11       7.2232     -0.00000
     12       8.1961     -0.00000
     13       8.7789      0.00000
     14       9.3661      0.00000
     15       9.8126      0.00000
     16       9.9149      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.0139      1.00000
      2      -6.1007      1.00000
      3      -4.6873      1.00000
      4      -2.7726      1.00000
      5      -0.3537      1.00000
      6       1.7855      1.00000
      7       2.4388      1.00000
      8       3.1894      0.70195
      9       4.4002     -0.00000
     10       5.5208     -0.00000
     11       6.1349     -0.00000
     12       7.4579     -0.00000
     13       8.0974     -0.00000
     14       8.4195     -0.00000
     15       8.7248      0.00000
     16       8.9260      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0139      1.00000
      2      -6.1007      1.00000
      3      -4.6873      1.00000
      4      -2.7726      1.00000
      5      -0.3537      1.00000
      6       1.7855      1.00000
      7       2.4388      1.00000
      8       3.1893      0.70216
      9       4.4002     -0.00000
     10       5.5208     -0.00000
     11       6.1349     -0.00000
     12       7.4579     -0.00000
     13       8.0961     -0.00000
     14       8.4262     -0.00000
     15       8.7219      0.00000
     16       8.9085      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0139      1.00000
      2      -6.1007      1.00000
      3      -4.6873      1.00000
      4      -2.7726      1.00000
      5      -0.3537      1.00000
      6       1.7855      1.00000
      7       2.4388      1.00000
      8       3.1893      0.70204
      9       4.4002     -0.00000
     10       5.5208     -0.00000
     11       6.1349     -0.00000
     12       7.4579     -0.00000
     13       8.1008     -0.00000
     14       8.4180     -0.00000
     15       8.7265      0.00000
     16       9.4933      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.0139      1.00000
      2      -6.1007      1.00000
      3      -4.6873      1.00000
      4      -2.7726      1.00000
      5      -0.3537      1.00000
      6       1.7855      1.00000
      7       2.4388      1.00000
      8       3.1894      0.70193
      9       4.4002     -0.00000
     10       5.5208     -0.00000
     11       6.1349     -0.00000
     12       7.4579     -0.00000
     13       8.0930     -0.00000
     14       8.4177     -0.00000
     15       8.7183      0.00000
     16       8.9146      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0139      1.00000
      2      -6.1007      1.00000
      3      -4.6873      1.00000
      4      -2.7726      1.00000
      5      -0.3537      1.00000
      6       1.7855      1.00000
      7       2.4388      1.00000
      8       3.1893      0.70205
      9       4.4002     -0.00000
     10       5.5208     -0.00000
     11       6.1349     -0.00000
     12       7.4579     -0.00000
     13       8.0938     -0.00000
     14       8.4205     -0.00000
     15       8.7177      0.00000
     16       8.9172      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0139      1.00000
      2      -6.1007      1.00000
      3      -4.6873      1.00000
      4      -2.7726      1.00000
      5      -0.3537      1.00000
      6       1.7855      1.00000
      7       2.4388      1.00000
      8       3.1893      0.70218
      9       4.4002     -0.00000
     10       5.5208     -0.00000
     11       6.1349     -0.00000
     12       7.4579     -0.00000
     13       8.0972     -0.00000
     14       8.4200     -0.00000
     15       8.7257      0.00000
     16       8.9940      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5911      1.00000
      2      -3.6831      1.00000
      3      -2.2872      1.00000
      4      -1.5719      1.00000
      5      -0.8047      1.00000
      6      -0.3712      1.00000
      7       0.8673      1.00000
      8       2.3152      1.00000
      9       2.8498      1.00959
     10       4.7184     -0.00000
     11       5.0994     -0.00000
     12       6.8947     -0.00000
     13       7.4652     -0.00000
     14       7.7791     -0.00000
     15       8.4067     -0.00000
     16       9.3652      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5911      1.00000
      2      -3.6831      1.00000
      3      -2.2872      1.00000
      4      -1.5719      1.00000
      5      -0.8047      1.00000
      6      -0.3712      1.00000
      7       0.8673      1.00000
      8       2.3151      1.00000
      9       2.8498      1.00959
     10       4.7184     -0.00000
     11       5.0994     -0.00000
     12       6.8947     -0.00000
     13       7.4661     -0.00000
     14       7.7845     -0.00000
     15       8.4203     -0.00000
     16       9.7364      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5911      1.00000
      2      -3.6831      1.00000
      3      -2.2872      1.00000
      4      -1.5719      1.00000
      5      -0.8047      1.00000
      6      -0.3712      1.00000
      7       0.8673      1.00000
      8       2.3152      1.00000
      9       2.8498      1.00959
     10       4.7184     -0.00000
     11       5.0994     -0.00000
     12       6.8947     -0.00000
     13       7.4659     -0.00000
     14       7.7796     -0.00000
     15       8.4409     -0.00000
     16       9.4528      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5911      1.00000
      2      -3.6831      1.00000
      3      -2.2872      1.00000
      4      -1.5719      1.00000
      5      -0.8047      1.00000
      6      -0.3712      1.00000
      7       0.8673      1.00000
      8       2.3152      1.00000
      9       2.8498      1.00959
     10       4.7184     -0.00000
     11       5.0995     -0.00000
     12       6.8947     -0.00000
     13       7.4669     -0.00000
     14       7.7797     -0.00000
     15       8.4236     -0.00000
     16       9.6783      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5911      1.00000
      2      -3.6831      1.00000
      3      -2.2872      1.00000
      4      -1.5719      1.00000
      5      -0.8047      1.00000
      6      -0.3712      1.00000
      7       0.8673      1.00000
      8       2.3152      1.00000
      9       2.8498      1.00959
     10       4.7184     -0.00000
     11       5.0994     -0.00000
     12       6.8947     -0.00000
     13       7.4654     -0.00000
     14       7.7773     -0.00000
     15       8.4084     -0.00000
     16       9.7332      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5911      1.00000
      2      -3.6831      1.00000
      3      -2.2872      1.00000
      4      -1.5719      1.00000
      5      -0.8047      1.00000
      6      -0.3712      1.00000
      7       0.8673      1.00000
      8       2.3151      1.00000
      9       2.8498      1.00959
     10       4.7184     -0.00000
     11       5.0994     -0.00000
     12       6.8947     -0.00000
     13       7.4646     -0.00000
     14       7.7783     -0.00000
     15       8.4104     -0.00000
     16       9.3223      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3153      1.00000
      2      -6.4023      1.00000
      3      -4.9898      1.00000
      4      -3.0726      1.00000
      5      -0.6292      1.00000
      6       1.9715      1.00000
      7       4.2463     -0.00000
      8       4.6440     -0.00000
      9       5.2705     -0.00000
     10       5.5242     -0.00000
     11       6.0814     -0.00000
     12       6.5580     -0.00000
     13       7.1021     -0.00000
     14       7.8778     -0.00000
     15       8.4325     -0.00000
     16       8.8264      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3153      1.00000
      2      -6.4023      1.00000
      3      -4.9898      1.00000
      4      -3.0726      1.00000
      5      -0.6292      1.00000
      6       1.9715      1.00000
      7       4.2463     -0.00000
      8       4.6440     -0.00000
      9       5.2705     -0.00000
     10       5.5242     -0.00000
     11       6.0814     -0.00000
     12       6.5580     -0.00000
     13       7.1025     -0.00000
     14       7.9100     -0.00000
     15       8.4314     -0.00000
     16       8.9159      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3153      1.00000
      2      -6.4023      1.00000
      3      -4.9898      1.00000
      4      -3.0726      1.00000
      5      -0.6292      1.00000
      6       1.9715      1.00000
      7       4.2463     -0.00000
      8       4.6440     -0.00000
      9       5.2705     -0.00000
     10       5.5242     -0.00000
     11       6.0814     -0.00000
     12       6.5580     -0.00000
     13       7.1028     -0.00000
     14       7.8697     -0.00000
     15       8.4369     -0.00000
     16       8.7237      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1943      1.00000
      2      -4.2840      1.00000
      3      -2.8778      1.00000
      4      -0.9934      1.00000
      5       0.7409      1.00000
      6       1.1996      1.00000
      7       2.0333      1.00000
      8       3.2010      0.65436
      9       3.6800     -0.00388
     10       4.2509     -0.00000
     11       4.6840     -0.00000
     12       5.1542     -0.00000
     13       6.2121     -0.00000
     14       7.2922     -0.00000
     15       7.6405     -0.00000
     16       8.5493      0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1943      1.00000
      2      -4.2840      1.00000
      3      -2.8778      1.00000
      4      -0.9934      1.00000
      5       0.7409      1.00000
      6       1.1996      1.00000
      7       2.0333      1.00000
      8       3.2009      0.65458
      9       3.6800     -0.00388
     10       4.2509     -0.00000
     11       4.6840     -0.00000
     12       5.1542     -0.00000
     13       6.2118     -0.00000
     14       7.2887     -0.00000
     15       7.6188     -0.00000
     16       7.9804     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1943      1.00000
      2      -4.2840      1.00000
      3      -2.8778      1.00000
      4      -0.9934      1.00000
      5       0.7409      1.00000
      6       1.1996      1.00000
      7       2.0333      1.00000
      8       3.2010      0.65439
      9       3.6800     -0.00388
     10       4.2509     -0.00000
     11       4.6841     -0.00000
     12       5.1542     -0.00000
     13       6.2122     -0.00000
     14       7.2960     -0.00000
     15       7.6216     -0.00000
     16       8.0180     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1943      1.00000
      2      -4.2840      1.00000
      3      -2.8778      1.00000
      4      -0.9934      1.00000
      5       0.7409      1.00000
      6       1.1996      1.00000
      7       2.0333      1.00000
      8       3.2010      0.65429
      9       3.6800     -0.00388
     10       4.2509     -0.00000
     11       4.6841     -0.00000
     12       5.1542     -0.00000
     13       6.2119     -0.00000
     14       7.2891     -0.00000
     15       7.6228     -0.00000
     16       7.9802     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1943      1.00000
      2      -4.2840      1.00000
      3      -2.8778      1.00000
      4      -0.9934      1.00000
      5       0.7409      1.00000
      6       1.1996      1.00000
      7       2.0333      1.00000
      8       3.2010      0.65443
      9       3.6800     -0.00388
     10       4.2509     -0.00000
     11       4.6840     -0.00000
     12       5.1542     -0.00000
     13       6.2123     -0.00000
     14       7.2903     -0.00000
     15       7.6177     -0.00000
     16       7.9807     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1943      1.00000
      2      -4.2840      1.00000
      3      -2.8778      1.00000
      4      -0.9934      1.00000
      5       0.7409      1.00000
      6       1.1996      1.00000
      7       2.0333      1.00000
      8       3.2009      0.65459
      9       3.6800     -0.00388
     10       4.2509     -0.00000
     11       4.6841     -0.00000
     12       5.1542     -0.00000
     13       6.2118     -0.00000
     14       7.2989     -0.00000
     15       7.6344     -0.00000
     16       7.9858     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4829      1.00000
      2      -2.4443      1.00000
      3      -1.5785      1.00000
      4      -1.5718      1.00000
      5      -0.4411      1.00000
      6      -0.0287      1.00000
      7       1.5212      1.00000
      8       2.2116      1.00000
      9       3.3293      0.15659
     10       3.6690     -0.00473
     11       4.4253     -0.00000
     12       5.1137     -0.00000
     13       6.0583     -0.00000
     14       6.6810     -0.00000
     15       6.9380     -0.00000
     16       7.6686     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4829      1.00000
      2      -2.4443      1.00000
      3      -1.5785      1.00000
      4      -1.5718      1.00000
      5      -0.4411      1.00000
      6      -0.0287      1.00000
      7       1.5212      1.00000
      8       2.2115      1.00000
      9       3.3293      0.15672
     10       3.6690     -0.00473
     11       4.4253     -0.00000
     12       5.1137     -0.00000
     13       6.0584     -0.00000
     14       6.6809     -0.00000
     15       6.9380     -0.00000
     16       7.6681     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4829      1.00000
      2      -2.4443      1.00000
      3      -1.5785      1.00000
      4      -1.5718      1.00000
      5      -0.4411      1.00000
      6      -0.0287      1.00000
      7       1.5212      1.00000
      8       2.2115      1.00000
      9       3.3293      0.15661
     10       3.6690     -0.00473
     11       4.4253     -0.00000
     12       5.1137     -0.00000
     13       6.0587     -0.00000
     14       6.6812     -0.00000
     15       6.9384     -0.00000
     16       7.6738     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7604      1.00000
      2      -1.8670      1.00000
      3      -0.5162      1.00000
      4       0.2170      1.00000
      5       0.2692      1.00000
      6       0.8819      1.00000
      7       1.0603      1.00000
      8       1.3775      1.00000
      9       2.5235      1.00000
     10       2.5343      1.00000
     11       4.4428     -0.00000
     12       4.4517     -0.00000
     13       5.0749     -0.00000
     14       6.4735     -0.00000
     15       7.0112     -0.00000
     16       7.1233     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7604      1.00000
      2      -1.8670      1.00000
      3      -0.5162      1.00000
      4       0.2170      1.00000
      5       0.2692      1.00000
      6       0.8819      1.00000
      7       1.0603      1.00000
      8       1.3775      1.00000
      9       2.5235      1.00000
     10       2.5343      1.00000
     11       4.4428     -0.00000
     12       4.4517     -0.00000
     13       5.0746     -0.00000
     14       6.4652     -0.00000
     15       6.9981     -0.00000
     16       7.0163     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7604      1.00000
      2      -1.8670      1.00000
      3      -0.5162      1.00000
      4       0.2170      1.00000
      5       0.2692      1.00000
      6       0.8819      1.00000
      7       1.0603      1.00000
      8       1.3775      1.00000
      9       2.5235      1.00000
     10       2.5343      1.00000
     11       4.4428     -0.00000
     12       4.4517     -0.00000
     13       5.0746     -0.00000
     14       6.4651     -0.00000
     15       6.9924     -0.00000
     16       7.0194     -0.00000
 Fermi energy:         3.2368612537

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9286      1.00000
      2     -10.0181      1.00000
      3      -8.6176      1.00000
      4      -6.7195      1.00000
      5      -4.3060      1.00000
      6      -1.5560      1.00000
      7       1.6507      1.00000
      8       4.6693     -0.00000
      9       5.4066     -0.00000
     10       7.9308     -0.00000
     11       8.0074     -0.00000
     12      11.8987      0.00000
     13      12.2008      0.00000
     14      16.0499      0.00000
     15      16.2238      0.00000
     16      16.9473      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6281      1.00000
      2      -9.7174      1.00000
      3      -8.3156      1.00000
      4      -6.4149      1.00000
      5      -3.9943      1.00000
      6      -1.2517      1.00000
      7       1.9595      1.00000
      8       4.9324     -0.00000
      9       5.6577     -0.00000
     10       8.1715     -0.00000
     11       8.2439     -0.00000
     12      12.0197      0.00000
     13      12.2963      0.00000
     14      12.4585      0.00000
     15      13.2222      0.00000
     16      14.1309      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6281      1.00000
      2      -9.7174      1.00000
      3      -8.3156      1.00000
      4      -6.4149      1.00000
      5      -3.9943      1.00000
      6      -1.2517      1.00000
      7       1.9595      1.00000
      8       4.9324     -0.00000
      9       5.6577     -0.00000
     10       8.1715     -0.00000
     11       8.2439     -0.00000
     12      12.0199      0.00000
     13      12.2955      0.00000
     14      12.4584      0.00000
     15      13.2207      0.00000
     16      13.9957      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6281      1.00000
      2      -9.7174      1.00000
      3      -8.3156      1.00000
      4      -6.4149      1.00000
      5      -3.9943      1.00000
      6      -1.2517      1.00000
      7       1.9595      1.00000
      8       4.9324     -0.00000
      9       5.6577     -0.00000
     10       8.1715     -0.00000
     11       8.2439     -0.00000
     12      12.0199      0.00000
     13      12.2958      0.00000
     14      12.4588      0.00000
     15      13.2301      0.00000
     16      14.1465      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.7264      1.00000
      2      -8.8148      1.00000
      3      -7.4092      1.00000
      4      -5.5013      1.00000
      5      -3.0624      1.00000
      6      -0.3424      1.00000
      7       2.8507      1.00982
      8       5.6675     -0.00000
      9       6.3945     -0.00000
     10       7.9788     -0.00000
     11       8.7211      0.00000
     12       8.9235      0.00000
     13       9.3325      0.00000
     14      10.0455      0.00000
     15      12.1957      0.00000
     16      12.6822      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7264      1.00000
      2      -8.8148      1.00000
      3      -7.4092      1.00000
      4      -5.5013      1.00000
      5      -3.0624      1.00000
      6      -0.3424      1.00000
      7       2.8507      1.00982
      8       5.6675     -0.00000
      9       6.3945     -0.00000
     10       7.9788     -0.00000
     11       8.7211      0.00000
     12       8.9234      0.00000
     13       9.3320      0.00000
     14      10.0458      0.00000
     15      11.5907      0.00000
     16      12.7392      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7264      1.00000
      2      -8.8148      1.00000
      3      -7.4092      1.00000
      4      -5.5013      1.00000
      5      -3.0624      1.00000
      6      -0.3424      1.00000
      7       2.8507      1.00982
      8       5.6675     -0.00000
      9       6.3945     -0.00000
     10       7.9788     -0.00000
     11       8.7211      0.00000
     12       8.9250      0.00000
     13       9.3343      0.00000
     14      10.0480      0.00000
     15      11.6163      0.00000
     16      12.6496      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.2215      1.00000
      2      -7.3086      1.00000
      3      -5.8972      1.00000
      4      -3.9813      1.00000
      5      -1.5301      1.00000
      6       1.1234      1.00000
      7       3.5410     -0.02711
      8       4.4132     -0.00000
      9       5.0021     -0.00000
     10       6.0544     -0.00000
     11       7.1246     -0.00000
     12       7.6832     -0.00000
     13       7.8398     -0.00000
     14       9.7835      0.00000
     15      10.1336      0.00000
     16      10.3900      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2215      1.00000
      2      -7.3086      1.00000
      3      -5.8972      1.00000
      4      -3.9813      1.00000
      5      -1.5301      1.00000
      6       1.1234      1.00000
      7       3.5410     -0.02711
      8       4.4132     -0.00000
      9       5.0021     -0.00000
     10       6.0544     -0.00000
     11       7.1246     -0.00000
     12       7.6832     -0.00000
     13       7.8399     -0.00000
     14       9.7833      0.00000
     15      10.1337      0.00000
     16      10.3908      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2215      1.00000
      2      -7.3086      1.00000
      3      -5.8972      1.00000
      4      -3.9813      1.00000
      5      -1.5301      1.00000
      6       1.1234      1.00000
      7       3.5410     -0.02710
      8       4.4132     -0.00000
      9       5.0021     -0.00000
     10       6.0544     -0.00000
     11       7.1246     -0.00000
     12       7.6832     -0.00000
     13       7.8399     -0.00000
     14       9.7857      0.00000
     15      10.1348      0.00000
     16      10.3950      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1076      1.00000
      2      -5.1948      1.00000
      3      -3.7819      1.00000
      4      -1.8857      1.00000
      5      -0.1554      1.00000
      6       0.3350      1.00000
      7       1.1868      1.00000
      8       2.4384      1.00000
      9       3.4012      0.00587
     10       4.2188     -0.00000
     11       6.2638     -0.00000
     12       6.5998     -0.00000
     13       8.6285     -0.00000
     14       9.0491      0.00000
     15       9.4165      0.00000
     16      10.8780      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.1076      1.00000
      2      -5.1948      1.00000
      3      -3.7819      1.00000
      4      -1.8857      1.00000
      5      -0.1554      1.00000
      6       0.3350      1.00000
      7       1.1868      1.00000
      8       2.4384      1.00000
      9       3.4012      0.00589
     10       4.2188     -0.00000
     11       6.2639     -0.00000
     12       6.5998     -0.00000
     13       8.6294     -0.00000
     14       9.0484      0.00000
     15       9.4164      0.00000
     16      10.8318      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.1076      1.00000
      2      -5.1948      1.00000
      3      -3.7819      1.00000
      4      -1.8857      1.00000
      5      -0.1554      1.00000
      6       0.3350      1.00000
      7       1.1868      1.00000
      8       2.4384      1.00000
      9       3.4012      0.00590
     10       4.2188     -0.00000
     11       6.2639     -0.00000
     12       6.5998     -0.00000
     13       8.6291     -0.00000
     14       9.0465      0.00000
     15       9.4152      0.00000
     16      10.7142      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3993      1.00000
      2      -3.3648      1.00000
      3      -2.4945      1.00000
      4      -2.4751      1.00000
      5      -1.3240      1.00000
      6      -0.9111      1.00000
      7       0.6632      1.00000
      8       1.3779      1.00000
      9       3.4171     -0.01099
     10       3.5231     -0.03079
     11       5.7102     -0.00000
     12       6.0421     -0.00000
     13       8.4251     -0.00000
     14       8.8909      0.00000
     15      10.6091      0.00000
     16      11.4992      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3994      1.00000
      2      -3.3648      1.00000
      3      -2.4945      1.00000
      4      -2.4751      1.00000
      5      -1.3240      1.00000
      6      -0.9111      1.00000
      7       0.6632      1.00000
      8       1.3779      1.00000
      9       3.4171     -0.01099
     10       3.5232     -0.03079
     11       5.7102     -0.00000
     12       6.0422     -0.00000
     13       8.4260     -0.00000
     14       8.8977      0.00000
     15      10.5583      0.00000
     16      11.2012      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3993      1.00000
      2      -3.3648      1.00000
      3      -2.4945      1.00000
      4      -2.4751      1.00000
      5      -1.3239      1.00000
      6      -0.9111      1.00000
      7       0.6632      1.00000
      8       1.3779      1.00000
      9       3.4172     -0.01102
     10       3.5231     -0.03080
     11       5.7102     -0.00000
     12       6.0421     -0.00000
     13       8.4250     -0.00000
     14       8.8880      0.00000
     15      10.6879      0.00000
     16      11.2960      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0271      1.00000
      2      -9.1157      1.00000
      3      -7.7114      1.00000
      4      -5.8058      1.00000
      5      -3.3725      1.00000
      6      -0.6445      1.00000
      7       2.5614      1.00001
      8       5.4419     -0.00000
      9       6.1552     -0.00000
     10       8.6163     -0.00000
     11       8.6482     -0.00000
     12      10.4562      0.00000
     13      10.5072      0.00000
     14      10.9888      0.00000
     15      11.1467      0.00000
     16      12.0711      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0271      1.00000
      2      -9.1157      1.00000
      3      -7.7114      1.00000
      4      -5.8058      1.00000
      5      -3.3725      1.00000
      6      -0.6445      1.00000
      7       2.5614      1.00001
      8       5.4419     -0.00000
      9       6.1552     -0.00000
     10       8.6163     -0.00000
     11       8.6482     -0.00000
     12      10.4683      0.00000
     13      10.5089      0.00000
     14      11.0547      0.00000
     15      11.1384      0.00000
     16      12.2729      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0271      1.00000
      2      -9.1157      1.00000
      3      -7.7114      1.00000
      4      -5.8058      1.00000
      5      -3.3725      1.00000
      6      -0.6445      1.00000
      7       2.5614      1.00001
      8       5.4419     -0.00000
      9       6.1552     -0.00000
     10       8.6163     -0.00000
     11       8.6482     -0.00000
     12      10.4577      0.00000
     13      10.5063      0.00000
     14      10.9890      0.00000
     15      11.1439      0.00000
     16      12.2990      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8237      1.00000
      2      -7.9113      1.00000
      3      -6.5022      1.00000
      4      -4.5886      1.00000
      5      -2.1381      1.00000
      6       0.5539      1.00000
      7       3.6619     -0.00530
      8       5.8407     -0.00000
      9       6.7122     -0.00000
     10       7.0141     -0.00000
     11       7.2231     -0.00000
     12       8.1950     -0.00000
     13       8.7769      0.00000
     14       9.3745      0.00000
     15       9.8178      0.00000
     16       9.9764      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8237      1.00000
      2      -7.9113      1.00000
      3      -6.5022      1.00000
      4      -4.5886      1.00000
      5      -2.1381      1.00000
      6       0.5539      1.00000
      7       3.6619     -0.00530
      8       5.8407     -0.00000
      9       6.7122     -0.00000
     10       7.0141     -0.00000
     11       7.2231     -0.00000
     12       8.1958     -0.00000
     13       8.7806      0.00000
     14       9.4164      0.00000
     15       9.8147      0.00000
     16       9.9752      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8237      1.00000
      2      -7.9113      1.00000
      3      -6.5022      1.00000
      4      -4.5886      1.00000
      5      -2.1381      1.00000
      6       0.5539      1.00000
      7       3.6619     -0.00530
      8       5.8407     -0.00000
      9       6.7122     -0.00000
     10       7.0141     -0.00000
     11       7.2231     -0.00000
     12       8.1948     -0.00000
     13       8.7743      0.00000
     14       9.4235      0.00000
     15       9.8154      0.00000
     16       9.9755      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8237      1.00000
      2      -7.9113      1.00000
      3      -6.5022      1.00000
      4      -4.5886      1.00000
      5      -2.1381      1.00000
      6       0.5539      1.00000
      7       3.6619     -0.00530
      8       5.8407     -0.00000
      9       6.7122     -0.00000
     10       7.0141     -0.00000
     11       7.2232     -0.00000
     12       8.1956     -0.00000
     13       8.7886      0.00000
     14       9.3840      0.00000
     15       9.8138      0.00000
     16       9.9816      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8237      1.00000
      2      -7.9113      1.00000
      3      -6.5022      1.00000
      4      -4.5886      1.00000
      5      -2.1381      1.00000
      6       0.5539      1.00000
      7       3.6619     -0.00530
      8       5.8407     -0.00000
      9       6.7122     -0.00000
     10       7.0141     -0.00000
     11       7.2231     -0.00000
     12       8.1948     -0.00000
     13       8.7759      0.00000
     14       9.3663      0.00000
     15       9.8080      0.00000
     16       9.9785      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8237      1.00000
      2      -7.9113      1.00000
      3      -6.5022      1.00000
      4      -4.5886      1.00000
      5      -2.1381      1.00000
      6       0.5539      1.00000
      7       3.6619     -0.00530
      8       5.8407     -0.00000
      9       6.7122     -0.00000
     10       7.0141     -0.00000
     11       7.2231     -0.00000
     12       8.1949     -0.00000
     13       8.7768      0.00000
     14       9.3879      0.00000
     15       9.8207      0.00000
     16       9.9703      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.0139      1.00000
      2      -6.1007      1.00000
      3      -4.6873      1.00000
      4      -2.7726      1.00000
      5      -0.3537      1.00000
      6       1.7855      1.00000
      7       2.4388      1.00000
      8       3.1893      0.70223
      9       4.4002     -0.00000
     10       5.5208     -0.00000
     11       6.1349     -0.00000
     12       7.4579     -0.00000
     13       8.0937     -0.00000
     14       8.4164     -0.00000
     15       8.7232      0.00000
     16       8.9076      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0139      1.00000
      2      -6.1007      1.00000
      3      -4.6873      1.00000
      4      -2.7726      1.00000
      5      -0.3537      1.00000
      6       1.7855      1.00000
      7       2.4388      1.00000
      8       3.1893      0.70202
      9       4.4002     -0.00000
     10       5.5208     -0.00000
     11       6.1350     -0.00000
     12       7.4579     -0.00000
     13       8.0929     -0.00000
     14       8.4148     -0.00000
     15       8.7229      0.00000
     16       8.9205      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0139      1.00000
      2      -6.1007      1.00000
      3      -4.6873      1.00000
      4      -2.7726      1.00000
      5      -0.3537      1.00000
      6       1.7855      1.00000
      7       2.4388      1.00000
      8       3.1893      0.70211
      9       4.4002     -0.00000
     10       5.5208     -0.00000
     11       6.1349     -0.00000
     12       7.4579     -0.00000
     13       8.0945     -0.00000
     14       8.4299     -0.00000
     15       8.7220      0.00000
     16       8.9452      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.0139      1.00000
      2      -6.1007      1.00000
      3      -4.6873      1.00000
      4      -2.7726      1.00000
      5      -0.3537      1.00000
      6       1.7855      1.00000
      7       2.4388      1.00000
      8       3.1893      0.70224
      9       4.4002     -0.00000
     10       5.5208     -0.00000
     11       6.1349     -0.00000
     12       7.4579     -0.00000
     13       8.0939     -0.00000
     14       8.4187     -0.00000
     15       8.7193      0.00000
     16       8.9148      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0139      1.00000
      2      -6.1007      1.00000
      3      -4.6873      1.00000
      4      -2.7726      1.00000
      5      -0.3537      1.00000
      6       1.7855      1.00000
      7       2.4388      1.00000
      8       3.1893      0.70212
      9       4.4002     -0.00000
     10       5.5208     -0.00000
     11       6.1349     -0.00000
     12       7.4579     -0.00000
     13       8.0993     -0.00000
     14       8.4173     -0.00000
     15       8.7167      0.00000
     16       8.9086      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0139      1.00000
      2      -6.1007      1.00000
      3      -4.6873      1.00000
      4      -2.7726      1.00000
      5      -0.3537      1.00000
      6       1.7855      1.00000
      7       2.4388      1.00000
      8       3.1893      0.70202
      9       4.4002     -0.00000
     10       5.5208     -0.00000
     11       6.1350     -0.00000
     12       7.4579     -0.00000
     13       8.1010     -0.00000
     14       8.4222     -0.00000
     15       8.7287      0.00000
     16       9.4890      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5911      1.00000
      2      -3.6831      1.00000
      3      -2.2872      1.00000
      4      -1.5719      1.00000
      5      -0.8047      1.00000
      6      -0.3712      1.00000
      7       0.8673      1.00000
      8       2.3151      1.00000
      9       2.8498      1.00959
     10       4.7184     -0.00000
     11       5.0994     -0.00000
     12       6.8947     -0.00000
     13       7.4647     -0.00000
     14       7.7784     -0.00000
     15       8.4071     -0.00000
     16       9.3752      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5911      1.00000
      2      -3.6831      1.00000
      3      -2.2872      1.00000
      4      -1.5719      1.00000
      5      -0.8047      1.00000
      6      -0.3712      1.00000
      7       0.8673      1.00000
      8       2.3152      1.00000
      9       2.8498      1.00959
     10       4.7184     -0.00000
     11       5.0995     -0.00000
     12       6.8948     -0.00000
     13       7.4653     -0.00000
     14       7.7780     -0.00000
     15       8.4110     -0.00000
     16       9.4776      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5911      1.00000
      2      -3.6831      1.00000
      3      -2.2872      1.00000
      4      -1.5719      1.00000
      5      -0.8047      1.00000
      6      -0.3712      1.00000
      7       0.8673      1.00000
      8       2.3151      1.00000
      9       2.8498      1.00959
     10       4.7183     -0.00000
     11       5.0994     -0.00000
     12       6.8947     -0.00000
     13       7.4644     -0.00000
     14       7.7774     -0.00000
     15       8.4117     -0.00000
     16       9.5943      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5911      1.00000
      2      -3.6831      1.00000
      3      -2.2872      1.00000
      4      -1.5719      1.00000
      5      -0.8047      1.00000
      6      -0.3712      1.00000
      7       0.8673      1.00000
      8       2.3151      1.00000
      9       2.8498      1.00959
     10       4.7183     -0.00000
     11       5.0994     -0.00000
     12       6.8947     -0.00000
     13       7.4647     -0.00000
     14       7.7773     -0.00000
     15       8.4081     -0.00000
     16       9.3202      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5911      1.00000
      2      -3.6831      1.00000
      3      -2.2872      1.00000
      4      -1.5719      1.00000
      5      -0.8047      1.00000
      6      -0.3712      1.00000
      7       0.8673      1.00000
      8       2.3151      1.00000
      9       2.8498      1.00959
     10       4.7183     -0.00000
     11       5.0994     -0.00000
     12       6.8947     -0.00000
     13       7.4651     -0.00000
     14       7.7776     -0.00000
     15       8.4131     -0.00000
     16       9.3461      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5911      1.00000
      2      -3.6831      1.00000
      3      -2.2872      1.00000
      4      -1.5719      1.00000
      5      -0.8047      1.00000
      6      -0.3712      1.00000
      7       0.8673      1.00000
      8       2.3152      1.00000
      9       2.8498      1.00959
     10       4.7184     -0.00000
     11       5.0995     -0.00000
     12       6.8948     -0.00000
     13       7.4646     -0.00000
     14       7.7781     -0.00000
     15       8.4245     -0.00000
     16       9.9868      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3153      1.00000
      2      -6.4023      1.00000
      3      -4.9897      1.00000
      4      -3.0726      1.00000
      5      -0.6292      1.00000
      6       1.9715      1.00000
      7       4.2464     -0.00000
      8       4.6440     -0.00000
      9       5.2705     -0.00000
     10       5.5242     -0.00000
     11       6.0814     -0.00000
     12       6.5580     -0.00000
     13       7.1020     -0.00000
     14       7.8958     -0.00000
     15       8.4339     -0.00000
     16       8.9219      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3153      1.00000
      2      -6.4023      1.00000
      3      -4.9897      1.00000
      4      -3.0726      1.00000
      5      -0.6292      1.00000
      6       1.9715      1.00000
      7       4.2464     -0.00000
      8       4.6440     -0.00000
      9       5.2705     -0.00000
     10       5.5242     -0.00000
     11       6.0814     -0.00000
     12       6.5580     -0.00000
     13       7.1025     -0.00000
     14       7.8817     -0.00000
     15       8.4326     -0.00000
     16       8.7962      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3153      1.00000
      2      -6.4023      1.00000
      3      -4.9898      1.00000
      4      -3.0726      1.00000
      5      -0.6292      1.00000
      6       1.9715      1.00000
      7       4.2464     -0.00000
      8       4.6440     -0.00000
      9       5.2705     -0.00000
     10       5.5242     -0.00000
     11       6.0814     -0.00000
     12       6.5580     -0.00000
     13       7.1040     -0.00000
     14       7.8863     -0.00000
     15       8.4309     -0.00000
     16       8.9409      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1942      1.00000
      2      -4.2840      1.00000
      3      -2.8778      1.00000
      4      -0.9934      1.00000
      5       0.7409      1.00000
      6       1.1996      1.00000
      7       2.0333      1.00000
      8       3.2010      0.65448
      9       3.6800     -0.00388
     10       4.2509     -0.00000
     11       4.6841     -0.00000
     12       5.1542     -0.00000
     13       6.2117     -0.00000
     14       7.2905     -0.00000
     15       7.6192     -0.00000
     16       7.9810     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1942      1.00000
      2      -4.2840      1.00000
      3      -2.8778      1.00000
      4      -0.9934      1.00000
      5       0.7409      1.00000
      6       1.1996      1.00000
      7       2.0333      1.00000
      8       3.2010      0.65423
      9       3.6800     -0.00388
     10       4.2509     -0.00000
     11       4.6841     -0.00000
     12       5.1542     -0.00000
     13       6.2116     -0.00000
     14       7.2896     -0.00000
     15       7.6267     -0.00000
     16       7.9849     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1942      1.00000
      2      -4.2840      1.00000
      3      -2.8778      1.00000
      4      -0.9933      1.00000
      5       0.7409      1.00000
      6       1.1996      1.00000
      7       2.0333      1.00000
      8       3.2010      0.65438
      9       3.6800     -0.00388
     10       4.2509     -0.00000
     11       4.6840     -0.00000
     12       5.1542     -0.00000
     13       6.2117     -0.00000
     14       7.2889     -0.00000
     15       7.6189     -0.00000
     16       7.9817     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1942      1.00000
      2      -4.2840      1.00000
      3      -2.8778      1.00000
      4      -0.9934      1.00000
      5       0.7409      1.00000
      6       1.1996      1.00000
      7       2.0333      1.00000
      8       3.2010      0.65453
      9       3.6800     -0.00388
     10       4.2509     -0.00000
     11       4.6840     -0.00000
     12       5.1542     -0.00000
     13       6.2117     -0.00000
     14       7.2903     -0.00000
     15       7.6182     -0.00000
     16       7.9830     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1942      1.00000
      2      -4.2840      1.00000
      3      -2.8778      1.00000
      4      -0.9933      1.00000
      5       0.7409      1.00000
      6       1.1996      1.00000
      7       2.0333      1.00000
      8       3.2010      0.65437
      9       3.6800     -0.00388
     10       4.2509     -0.00000
     11       4.6841     -0.00000
     12       5.1542     -0.00000
     13       6.2117     -0.00000
     14       7.2889     -0.00000
     15       7.6185     -0.00000
     16       7.9821     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1942      1.00000
      2      -4.2840      1.00000
      3      -2.8778      1.00000
      4      -0.9934      1.00000
      5       0.7409      1.00000
      6       1.1996      1.00000
      7       2.0333      1.00000
      8       3.2010      0.65425
      9       3.6800     -0.00387
     10       4.2509     -0.00000
     11       4.6840     -0.00000
     12       5.1542     -0.00000
     13       6.2117     -0.00000
     14       7.2907     -0.00000
     15       7.6192     -0.00000
     16       7.9835     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4829      1.00000
      2      -2.4443      1.00000
      3      -1.5785      1.00000
      4      -1.5718      1.00000
      5      -0.4411      1.00000
      6      -0.0287      1.00000
      7       1.5212      1.00000
      8       2.2115      1.00000
      9       3.3294      0.15647
     10       3.6690     -0.00473
     11       4.4253     -0.00000
     12       5.1137     -0.00000
     13       6.0583     -0.00000
     14       6.6809     -0.00000
     15       6.9380     -0.00000
     16       7.6700     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4829      1.00000
      2      -2.4442      1.00000
      3      -1.5784      1.00000
      4      -1.5718      1.00000
      5      -0.4411      1.00000
      6      -0.0286      1.00000
      7       1.5212      1.00000
      8       2.2116      1.00000
      9       3.3294      0.15642
     10       3.6690     -0.00472
     11       4.4253     -0.00000
     12       5.1137     -0.00000
     13       6.0583     -0.00000
     14       6.6823     -0.00000
     15       6.9438     -0.00000
     16       7.7490     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4829      1.00000
      2      -2.4443      1.00000
      3      -1.5784      1.00000
      4      -1.5718      1.00000
      5      -0.4411      1.00000
      6      -0.0287      1.00000
      7       1.5212      1.00000
      8       2.2115      1.00000
      9       3.3294      0.15649
     10       3.6690     -0.00472
     11       4.4253     -0.00000
     12       5.1137     -0.00000
     13       6.0586     -0.00000
     14       6.6809     -0.00000
     15       6.9379     -0.00000
     16       7.6681     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7604      1.00000
      2      -1.8670      1.00000
      3      -0.5162      1.00000
      4       0.2170      1.00000
      5       0.2692      1.00000
      6       0.8819      1.00000
      7       1.0603      1.00000
      8       1.3775      1.00000
      9       2.5235      1.00000
     10       2.5344      1.00000
     11       4.4427     -0.00000
     12       4.4517     -0.00000
     13       5.0747     -0.00000
     14       6.4652     -0.00000
     15       6.9928     -0.00000
     16       7.0196     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7604      1.00000
      2      -1.8670      1.00000
      3      -0.5162      1.00000
      4       0.2170      1.00000
      5       0.2692      1.00000
      6       0.8819      1.00000
      7       1.0603      1.00000
      8       1.3775      1.00000
      9       2.5235      1.00000
     10       2.5344      1.00000
     11       4.4428     -0.00000
     12       4.4517     -0.00000
     13       5.0746     -0.00000
     14       6.4651     -0.00000
     15       6.9924     -0.00000
     16       7.0195     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7604      1.00000
      2      -1.8670      1.00000
      3      -0.5162      1.00000
      4       0.2170      1.00000
      5       0.2693      1.00000
      6       0.8819      1.00000
      7       1.0603      1.00000
      8       1.3775      1.00000
      9       2.5235      1.00000
     10       2.5344      1.00000
     11       4.4427     -0.00000
     12       4.4517     -0.00000
     13       5.0746     -0.00000
     14       6.4650     -0.00000
     15       6.9922     -0.00000
     16       7.0192     -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
  8.062  13.763   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.763  23.487   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000  -0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.760  -0.000   0.000
 -0.006  -0.010  -0.000   5.470  -0.000  -0.000  15.768  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.760
 pseudopotential strength for first ion, spin component:           2
  8.062  13.763  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.763  23.487  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.760  -0.000   0.000
 -0.006  -0.010  -0.000   5.470  -0.000  -0.000  15.768  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.760
 total augmentation occupancy for first ion, spin component:           1
117.542 -62.771  -0.000  -0.016  -0.000   0.000  -0.032   0.000
-62.771  33.522   0.000  -0.001   0.000  -0.000   0.019  -0.000
 -0.000   0.000   2.102   0.000  -0.000  -0.326  -0.000   0.000
 -0.016  -0.001   0.000   1.644   0.000  -0.000  -0.253  -0.000
 -0.000   0.000  -0.000   0.000   2.102   0.000  -0.000  -0.326
  0.000  -0.000  -0.326  -0.000   0.000   0.051   0.000  -0.000
 -0.032   0.019  -0.000  -0.253  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.326  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    201.8054: real time    203.2691
    FORNL :  cpu time      0.4500: real time      0.4552
    FORCOR:  cpu time      1.9673: real time      1.9791
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.110E-04 0.724E-05 0.183E+03   0.438E-13 0.278E-13 -.182E+03   -.110E-04 -.904E-05 -.132E+01
   0.169E-04 -.145E-04 0.912E+02   0.504E-15 0.264E-14 -.913E+02   -.165E-04 0.163E-04 0.151E+00
   -.630E-05 -.125E-04 -.624E-01   -.138E-12 -.768E-13 0.632E-01   0.739E-05 0.120E-04 -.747E-02
   -.737E-05 0.326E-05 -.914E+02   0.129E-12 0.781E-13 0.915E+02   0.942E-05 -.238E-05 -.101E+00
   -.226E-04 -.256E-04 -.183E+03   -.447E-13 -.286E-13 0.181E+03   0.226E-04 0.314E-04 0.128E+01
 -----------------------------------------------------------------------------------------------
   -.749E-05 -.437E-04 -.111E-01   -.971E-14 0.313E-14 0.000E+00   0.119E-04 0.482E-04 0.552E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000003     -0.136411
      0.00000      0.00000      2.33311         0.000000      0.000001      0.045719
      1.42873      0.82488      4.66620         0.000000     -0.000002     -0.005319
      2.85746      1.64976      6.99742         0.000001      0.000000     -0.010385
      0.00000      0.00000      9.33922        -0.000001      0.000005      0.106396
 -----------------------------------------------------------------------------------
    total drift:                                0.000005      0.000006     -0.005645


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89463680 eV

  energy  without entropy=      -13.88715208  energy(sigma->0) =      -13.89214190
 
 d Force = 0.8878559E-03[ 0.743E-03, 0.103E-02]  d Energy = 0.9416696E-03-0.538E-04
 d Force = 0.1061166E+01[ 0.106E+01, 0.106E+01]  d Ewald  = 0.1061167E+01-0.299E-06


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


    POTLOK:  cpu time      1.9633: real time      1.9751


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.553E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.9203
 eigenvalue spectrum of G is  2.9203


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


    WAVPRE:  cpu time      0.0060: real time      0.0475
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0692: real time      0.0695
    POTLOK:  cpu time      1.9629: real time      1.9750
    EDDIAG:  cpu time    278.6749: real time    281.0116
    CHARGE:  cpu time      0.2026: real time      0.2046
 writing wavefunctions
     LOOP+:  cpu time   3295.3635: real time   3323.0328


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


    POTLOK:  cpu time      0.7244: real time      0.7303
    SETDIJ:  cpu time      1.2370: real time      1.2423
    TRIAL :  cpu time    277.6395: real time    279.9832
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2033: real time      0.2050
    --------------------------------------------
      LOOP:  cpu time    279.8131: real time    282.1734

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3628478E-02  (-0.3011147E-02)
 number of electron      15.0000000 magnetization       0.0000040
 augmentation part       -0.0022791 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.97598541
  -Hartree energ DENC   =      -701.83827631
  -exchange      EXHF   =        33.27660972
  -V(xc)+E(xc)   XCENC  =       -83.54175307
  PAW double counting   =    102785.90550469  -102684.95231638
  entropy T*S    EENTRO =        -0.00832246
  eigenvalues    EBANDS =       -34.28985121
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89100065 eV

  energy without entropy =      -13.88267819  energy(sigma->0) =      -13.88822650
  exchange ACFDT corr.  =        -0.00896894  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7289
    SETDIJ:  cpu time      1.2413: real time      1.2467
    TRIAL :  cpu time    277.8644: real time    280.2032
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2027: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    280.0351: real time    282.3866

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2290541E-02  (-0.2049086E-02)
 number of electron      15.0000000 magnetization       0.0000031
 augmentation part       -0.0022737 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.97598541
  -Hartree energ DENC   =      -701.09791913
  -exchange      EXHF   =        33.27221852
  -V(xc)+E(xc)   XCENC  =       -83.54336676
  PAW double counting   =    102776.66671318  -102675.71344646
  entropy T*S    EENTRO =        -0.00840881
  eigenvalues    EBANDS =       -35.02653775
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89329119 eV

  energy without entropy =      -13.88488238  energy(sigma->0) =      -13.89048826
  exchange ACFDT corr.  =        -0.00926367  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7226: real time      0.7284
    SETDIJ:  cpu time      1.2368: real time      1.2421
    TRIAL :  cpu time    278.0769: real time    280.4041
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2035: real time      0.2054
    --------------------------------------------
      LOOP:  cpu time    280.2432: real time    282.5834

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1390227E-02  (-0.8658019E-03)
 number of electron      15.0000000 magnetization       0.0000024
 augmentation part       -0.0022746 magnetization      -0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.97598541
  -Hartree energ DENC   =      -700.68001274
  -exchange      EXHF   =        33.26845980
  -V(xc)+E(xc)   XCENC  =       -83.54472835
  PAW double counting   =    102764.10507010  -102663.15176391
  entropy T*S    EENTRO =        -0.00848951
  eigenvalues    EBANDS =       -35.44066718
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89468142 eV

  energy without entropy =      -13.88619191  energy(sigma->0) =      -13.89185159
  exchange ACFDT corr.  =        -0.00903977  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7290
    SETDIJ:  cpu time      1.2384: real time      1.2443
    TRIAL :  cpu time    278.6175: real time    280.9720
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2030: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time    280.7857: real time    283.1532

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5492122E-03  (-0.4228416E-03)
 number of electron      15.0000000 magnetization       0.0000020
 augmentation part       -0.0022841 magnetization      -0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.97598541
  -Hartree energ DENC   =      -700.74186722
  -exchange      EXHF   =        33.26725815
  -V(xc)+E(xc)   XCENC  =       -83.54517920
  PAW double counting   =    102753.14326630  -102652.19001168
  entropy T*S    EENTRO =        -0.00850638
  eigenvalues    EBANDS =       -35.37757714
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89523063 eV

  energy without entropy =      -13.88672426  energy(sigma->0) =      -13.89239517
  exchange ACFDT corr.  =        -0.00910508  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7285
    SETDIJ:  cpu time      1.2395: real time      1.2449
    TRIAL :  cpu time    278.2713: real time    280.6182
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2024: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time    280.4389: real time    282.7995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3017002E-03  (-0.2918769E-03)
 number of electron      15.0000000 magnetization       0.0000016
 augmentation part       -0.0022953 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.97598541
  -Hartree energ DENC   =      -700.87229471
  -exchange      EXHF   =        33.26763540
  -V(xc)+E(xc)   XCENC  =       -83.54508638
  PAW double counting   =    102750.92986981  -102649.97677738
  entropy T*S    EENTRO =        -0.00847434
  eigenvalues    EBANDS =       -35.24774235
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89553233 eV

  energy without entropy =      -13.88705799  energy(sigma->0) =      -13.89270755
  exchange ACFDT corr.  =        -0.00911337  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7280
    SETDIJ:  cpu time      1.2403: real time      1.2460
    TRIAL :  cpu time    278.0692: real time    280.4387
    CORREC:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.2027: real time      0.2044
    --------------------------------------------
      LOOP:  cpu time    280.2377: real time    282.6204

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2148088E-03  (-0.1455502E-03)
 number of electron      15.0000000 magnetization       0.0000013
 augmentation part       -0.0023014 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.97598541
  -Hartree energ DENC   =      -700.88488919
  -exchange      EXHF   =        33.26837705
  -V(xc)+E(xc)   XCENC  =       -83.54487120
  PAW double counting   =    102758.76013516  -102657.80716055
  entropy T*S    EENTRO =        -0.00844241
  eigenvalues    EBANDS =       -35.23623373
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89574714 eV

  energy without entropy =      -13.88730473  energy(sigma->0) =      -13.89293300
  exchange ACFDT corr.  =        -0.00907540  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7290
    SETDIJ:  cpu time      1.2378: real time      1.2432
    TRIAL :  cpu time    278.5715: real time    280.9180
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2027: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    280.7382: real time    283.0980

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9815168E-04  (-0.6762273E-04)
 number of electron      15.0000000 magnetization       0.0000010
 augmentation part       -0.0023005 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.97598541
  -Hartree energ DENC   =      -700.88195910
  -exchange      EXHF   =        33.26906785
  -V(xc)+E(xc)   XCENC  =       -83.54465425
  PAW double counting   =    102771.59710527  -102670.64423715
  entropy T*S    EENTRO =        -0.00843505
  eigenvalues    EBANDS =       -35.24009515
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89584529 eV

  energy without entropy =      -13.88741024  energy(sigma->0) =      -13.89303361
  exchange ACFDT corr.  =        -0.00904159  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7283
    SETDIJ:  cpu time      1.2456: real time      1.2510
    TRIAL :  cpu time    278.2843: real time    280.6245
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2027: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    280.4587: real time    282.8116

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5043838E-04  (-0.4428171E-04)
 number of electron      15.0000000 magnetization       0.0000006
 augmentation part       -0.0022948 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.97598541
  -Hartree energ DENC   =      -700.93252611
  -exchange      EXHF   =        33.26958256
  -V(xc)+E(xc)   XCENC  =       -83.54447930
  PAW double counting   =    102785.36335220  -102684.41051268
  entropy T*S    EENTRO =        -0.00844372
  eigenvalues    EBANDS =       -35.19024702
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89589573 eV

  energy without entropy =      -13.88745201  energy(sigma->0) =      -13.89308116
  exchange ACFDT corr.  =        -0.00903730  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7279
    SETDIJ:  cpu time      1.2439: real time      1.2494
    TRIAL :  cpu time    278.3341: real time    280.6843
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2033: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time    280.5070: real time    282.8699

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3371420E-04  (-0.2758081E-04)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0022873 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.97598541
  -Hartree energ DENC   =      -700.97737887
  -exchange      EXHF   =        33.26974783
  -V(xc)+E(xc)   XCENC  =       -83.54441979
  PAW double counting   =    102798.87473442  -102697.92187348
  entropy T*S    EENTRO =        -0.00845294
  eigenvalues    EBANDS =       -35.14566550
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89592945 eV

  energy without entropy =      -13.88747651  energy(sigma->0) =      -13.89311180
  exchange ACFDT corr.  =        -0.00904979  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7282
    SETDIJ:  cpu time      1.2447: real time      1.2501
    TRIAL :  cpu time    279.0381: real time    281.3906
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2032: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time    281.2119: real time    283.5772

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2122203E-04  (-0.1544265E-04)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0022800 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.97598541
  -Hartree energ DENC   =      -700.96498748
  -exchange      EXHF   =        33.26958916
  -V(xc)+E(xc)   XCENC  =       -83.54447441
  PAW double counting   =    102812.31771518  -102711.36483974
  entropy T*S    EENTRO =        -0.00845843
  eigenvalues    EBANDS =       -35.15787009
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89595067 eV

  energy without entropy =      -13.88749224  energy(sigma->0) =      -13.89313119
  exchange ACFDT corr.  =        -0.00906049  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7283
    SETDIJ:  cpu time      1.2462: real time      1.2518
    TRIAL :  cpu time    279.2723: real time    281.6364
    CORREC:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.2030: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time    281.4475: real time    283.8245

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1138847E-04  (-0.7429513E-05)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0022740 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.97598541
  -Hartree energ DENC   =      -700.92631653
  -exchange      EXHF   =        33.26935472
  -V(xc)+E(xc)   XCENC  =       -83.54455726
  PAW double counting   =    102824.82349801  -102723.87058917
  entropy T*S    EENTRO =        -0.00846314
  eigenvalues    EBANDS =       -35.19626305
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89596206 eV

  energy without entropy =      -13.88749891  energy(sigma->0) =      -13.89314101
  exchange ACFDT corr.  =        -0.00906554  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7282
    SETDIJ:  cpu time      1.2457: real time      1.2513
    TRIAL :  cpu time    278.4786: real time    280.8170
    CORREC:  cpu time      0.0028: real time      0.0028
    EDDIAG:  cpu time    278.6496: real time    280.9688
    CHARGE:  cpu time      0.2025: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    559.3023: real time    563.9728

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5532114E-05  (-0.4030593E-05)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0022693 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.97598541
  -Hartree energ DENC   =      -700.91055576
  -exchange      EXHF   =        33.26927623
  -V(xc)+E(xc)   XCENC  =       -83.54459587
  PAW double counting   =    102835.21386500  -102734.26093138
  entropy T*S    EENTRO =        -0.00846795
  eigenvalues    EBANDS =       -35.21190564
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89596759 eV

  energy without entropy =      -13.88749964  energy(sigma->0) =      -13.89314494
  exchange ACFDT corr.  =        -0.00906935  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9501


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7612       2 -69.8036       3 -69.8867       4 -69.7993       5 -69.7605
 
 
 
 E-fermi :   3.2499     XC(G=0):  -5.1165     alpha+bet : -8.9779

 Fermi energy:         3.2498988659

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9215      1.00000
      2      -9.9997      1.00000
      3      -8.6050      1.00000
      4      -6.7248      1.00000
      5      -4.3125      1.00000
      6      -1.5576      1.00000
      7       1.6448      1.00000
      8       4.6546     -0.00000
      9       5.4022     -0.00000
     10       7.9277     -0.00000
     11       8.0001     -0.00000
     12      11.8951      0.00000
     13      12.1955      0.00000
     14      16.0515      0.00000
     15      16.3103      0.00000
     16      16.6928      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6211      1.00000
      2      -9.6989      1.00000
      3      -8.3029      1.00000
      4      -6.4201      1.00000
      5      -4.0009      1.00000
      6      -1.2533      1.00000
      7       1.9535      1.00000
      8       4.9179     -0.00000
      9       5.6534     -0.00000
     10       8.1685     -0.00000
     11       8.2368     -0.00000
     12      12.0202      0.00000
     13      12.2905      0.00000
     14      12.4644      0.00000
     15      13.2319      0.00000
     16      14.0634      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6211      1.00000
      2      -9.6989      1.00000
      3      -8.3029      1.00000
      4      -6.4201      1.00000
      5      -4.0009      1.00000
      6      -1.2533      1.00000
      7       1.9535      1.00000
      8       4.9179     -0.00000
      9       5.6534     -0.00000
     10       8.1685     -0.00000
     11       8.2368     -0.00000
     12      12.0202      0.00000
     13      12.2907      0.00000
     14      12.4642      0.00000
     15      13.2354      0.00000
     16      13.9971      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6211      1.00000
      2      -9.6989      1.00000
      3      -8.3029      1.00000
      4      -6.4201      1.00000
      5      -4.0009      1.00000
      6      -1.2533      1.00000
      7       1.9535      1.00000
      8       4.9179     -0.00000
      9       5.6534     -0.00000
     10       8.1685     -0.00000
     11       8.2368     -0.00000
     12      12.0201      0.00000
     13      12.2907      0.00000
     14      12.4641      0.00000
     15      13.2331      0.00000
     16      14.0691      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.7194      1.00000
      2      -8.7963      1.00000
      3      -7.3964      1.00000
      4      -5.5066      1.00000
      5      -3.0692      1.00000
      6      -0.3442      1.00000
      7       2.8449      1.00747
      8       5.6547     -0.00000
      9       6.3902     -0.00000
     10       7.9829     -0.00000
     11       8.7352      0.00000
     12       8.9189      0.00000
     13       9.3304      0.00000
     14      10.0578      0.00000
     15      11.6034      0.00000
     16      12.7646      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7194      1.00000
      2      -8.7963      1.00000
      3      -7.3964      1.00000
      4      -5.5066      1.00000
      5      -3.0692      1.00000
      6      -0.3442      1.00000
      7       2.8448      1.00747
      8       5.6547     -0.00000
      9       6.3902     -0.00000
     10       7.9829     -0.00000
     11       8.7352      0.00000
     12       8.9189      0.00000
     13       9.3302      0.00000
     14      10.0578      0.00000
     15      11.5873      0.00000
     16      12.6966      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7194      1.00000
      2      -8.7963      1.00000
      3      -7.3964      1.00000
      4      -5.5066      1.00000
      5      -3.0692      1.00000
      6      -0.3442      1.00000
      7       2.8449      1.00747
      8       5.6547     -0.00000
      9       6.3902     -0.00000
     10       7.9829     -0.00000
     11       8.7352      0.00000
     12       8.9189      0.00000
     13       9.3302      0.00000
     14      10.0578      0.00000
     15      11.5945      0.00000
     16      12.7899      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.2146      1.00000
      2      -7.2898      1.00000
      3      -5.8843      1.00000
      4      -3.9867      1.00000
      5      -1.5370      1.00000
      6       1.1215      1.00000
      7       3.5441     -0.02850
      8       4.4199     -0.00000
      9       5.0122     -0.00000
     10       6.0657     -0.00000
     11       7.1115     -0.00000
     12       7.6783     -0.00000
     13       7.8354     -0.00000
     14       9.7760      0.00000
     15      10.1314      0.00000
     16      10.3826      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2146      1.00000
      2      -7.2898      1.00000
      3      -5.8843      1.00000
      4      -3.9867      1.00000
      5      -1.5370      1.00000
      6       1.1215      1.00000
      7       3.5441     -0.02850
      8       4.4199     -0.00000
      9       5.0122     -0.00000
     10       6.0657     -0.00000
     11       7.1115     -0.00000
     12       7.6783     -0.00000
     13       7.8354     -0.00000
     14       9.7762      0.00000
     15      10.1317      0.00000
     16      10.3847      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2146      1.00000
      2      -7.2898      1.00000
      3      -5.8843      1.00000
      4      -3.9867      1.00000
      5      -1.5370      1.00000
      6       1.1215      1.00000
      7       3.5441     -0.02850
      8       4.4199     -0.00000
      9       5.0122     -0.00000
     10       6.0657     -0.00000
     11       7.1115     -0.00000
     12       7.6783     -0.00000
     13       7.8354     -0.00000
     14       9.7763      0.00000
     15      10.1313      0.00000
     16      10.3829      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1008      1.00000
      2      -5.1757      1.00000
      3      -3.7687      1.00000
      4      -1.8905      1.00000
      5      -0.1511      1.00000
      6       0.3416      1.00000
      7       1.1956      1.00000
      8       2.4499      1.00000
      9       3.3997      0.02251
     10       4.2137     -0.00000
     11       6.2571     -0.00000
     12       6.5928     -0.00000
     13       8.6201     -0.00000
     14       9.0388      0.00000
     15       9.4112      0.00000
     16      10.7951      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.1008      1.00000
      2      -5.1757      1.00000
      3      -3.7687      1.00000
      4      -1.8905      1.00000
      5      -0.1511      1.00000
      6       0.3416      1.00000
      7       1.1956      1.00000
      8       2.4499      1.00000
      9       3.3997      0.02252
     10       4.2137     -0.00000
     11       6.2570     -0.00000
     12       6.5928     -0.00000
     13       8.6201     -0.00000
     14       9.0405      0.00000
     15       9.4112      0.00000
     16      10.8939      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.1008      1.00000
      2      -5.1757      1.00000
      3      -3.7687      1.00000
      4      -1.8905      1.00000
      5      -0.1511      1.00000
      6       0.3416      1.00000
      7       1.1956      1.00000
      8       2.4499      1.00000
      9       3.3997      0.02251
     10       4.2137     -0.00000
     11       6.2571     -0.00000
     12       6.5928     -0.00000
     13       8.6214     -0.00000
     14       9.0390      0.00000
     15       9.4110      0.00000
     16      10.6733      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3920      1.00000
      2      -3.3585      1.00000
      3      -2.4726      1.00000
      4      -2.4580      1.00000
      5      -1.3092      1.00000
      6      -0.8995      1.00000
      7       0.6582      1.00000
      8       1.3723      1.00000
      9       3.4098      0.00879
     10       3.5167     -0.03364
     11       5.7072     -0.00000
     12       6.0396     -0.00000
     13       8.4172     -0.00000
     14       8.8822      0.00000
     15      10.5662      0.00000
     16      11.4026      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3920      1.00000
      2      -3.3585      1.00000
      3      -2.4726      1.00000
      4      -2.4581      1.00000
      5      -1.3092      1.00000
      6      -0.8995      1.00000
      7       0.6582      1.00000
      8       1.3723      1.00000
      9       3.4098      0.00880
     10       3.5167     -0.03365
     11       5.7072     -0.00000
     12       6.0396     -0.00000
     13       8.4171     -0.00000
     14       8.8814      0.00000
     15      10.3102      0.00000
     16      11.0010      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3920      1.00000
      2      -3.3585      1.00000
      3      -2.4726      1.00000
      4      -2.4580      1.00000
      5      -1.3092      1.00000
      6      -0.8995      1.00000
      7       0.6582      1.00000
      8       1.3723      1.00000
      9       3.4098      0.00879
     10       3.5167     -0.03365
     11       5.7072     -0.00000
     12       6.0396     -0.00000
     13       8.4172     -0.00000
     14       8.8813      0.00000
     15      10.5774      0.00000
     16      10.9726      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0201      1.00000
      2      -9.0972      1.00000
      3      -7.6987      1.00000
      4      -5.8110      1.00000
      5      -3.3791      1.00000
      6      -0.6463      1.00000
      7       2.5555      1.00001
      8       5.4281     -0.00000
      9       6.1509     -0.00000
     10       8.6141     -0.00000
     11       8.6424     -0.00000
     12      10.4588      0.00000
     13      10.5116      0.00000
     14      11.0009      0.00000
     15      11.1777      0.00000
     16      12.0462      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0201      1.00000
      2      -9.0972      1.00000
      3      -7.6987      1.00000
      4      -5.8110      1.00000
      5      -3.3791      1.00000
      6      -0.6463      1.00000
      7       2.5555      1.00001
      8       5.4281     -0.00000
      9       6.1509     -0.00000
     10       8.6141     -0.00000
     11       8.6424     -0.00000
     12      10.4594      0.00000
     13      10.5121      0.00000
     14      11.0204      0.00000
     15      11.1667      0.00000
     16      12.1983      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0201      1.00000
      2      -9.0972      1.00000
      3      -7.6987      1.00000
      4      -5.8110      1.00000
      5      -3.3791      1.00000
      6      -0.6463      1.00000
      7       2.5555      1.00001
      8       5.4281     -0.00000
      9       6.1509     -0.00000
     10       8.6141     -0.00000
     11       8.6424     -0.00000
     12      10.4588      0.00000
     13      10.5104      0.00000
     14      10.9998      0.00000
     15      11.1679      0.00000
     16      12.0617      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8168      1.00000
      2      -7.8927      1.00000
      3      -6.4894      1.00000
      4      -4.5939      1.00000
      5      -2.1449      1.00000
      6       0.5520      1.00000
      7       3.6565     -0.00706
      8       5.8425     -0.00000
      9       6.7081     -0.00000
     10       7.0274     -0.00000
     11       7.2191     -0.00000
     12       8.2061     -0.00000
     13       8.7802      0.00000
     14       9.3929      0.00000
     15       9.8088      0.00000
     16       9.9770      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8168      1.00000
      2      -7.8927      1.00000
      3      -6.4894      1.00000
      4      -4.5939      1.00000
      5      -2.1449      1.00000
      6       0.5520      1.00000
      7       3.6565     -0.00706
      8       5.8425     -0.00000
      9       6.7081     -0.00000
     10       7.0274     -0.00000
     11       7.2191     -0.00000
     12       8.2061     -0.00000
     13       8.7801      0.00000
     14       9.3856      0.00000
     15       9.8009      0.00000
     16       9.9733      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8168      1.00000
      2      -7.8927      1.00000
      3      -6.4894      1.00000
      4      -4.5939      1.00000
      5      -2.1449      1.00000
      6       0.5520      1.00000
      7       3.6565     -0.00706
      8       5.8425     -0.00000
      9       6.7081     -0.00000
     10       7.0274     -0.00000
     11       7.2191     -0.00000
     12       8.2064     -0.00000
     13       8.7843      0.00000
     14       9.4116      0.00000
     15       9.8090      0.00000
     16       9.9522      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8168      1.00000
      2      -7.8927      1.00000
      3      -6.4894      1.00000
      4      -4.5939      1.00000
      5      -2.1449      1.00000
      6       0.5520      1.00000
      7       3.6565     -0.00706
      8       5.8425     -0.00000
      9       6.7081     -0.00000
     10       7.0274     -0.00000
     11       7.2191     -0.00000
     12       8.2061     -0.00000
     13       8.7810      0.00000
     14       9.3793      0.00000
     15       9.8048      0.00000
     16       9.9765      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8168      1.00000
      2      -7.8927      1.00000
      3      -6.4894      1.00000
      4      -4.5939      1.00000
      5      -2.1449      1.00000
      6       0.5520      1.00000
      7       3.6565     -0.00706
      8       5.8425     -0.00000
      9       6.7081     -0.00000
     10       7.0274     -0.00000
     11       7.2191     -0.00000
     12       8.2062     -0.00000
     13       8.7802      0.00000
     14       9.3726      0.00000
     15       9.8117      0.00000
     16       9.9546      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8168      1.00000
      2      -7.8927      1.00000
      3      -6.4894      1.00000
      4      -4.5939      1.00000
      5      -2.1449      1.00000
      6       0.5520      1.00000
      7       3.6565     -0.00706
      8       5.8425     -0.00000
      9       6.7081     -0.00000
     10       7.0274     -0.00000
     11       7.2191     -0.00000
     12       8.2064     -0.00000
     13       8.7812      0.00000
     14       9.3735      0.00000
     15       9.8064      0.00000
     16       9.9149      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.0071      1.00000
      2      -6.0818      1.00000
      3      -4.6742      1.00000
      4      -2.7779      1.00000
      5      -0.3601      1.00000
      6       1.7899      1.00000
      7       2.4426      1.00000
      8       3.2043      0.68169
      9       4.4130     -0.00000
     10       5.5156     -0.00000
     11       6.1297     -0.00000
     12       7.4593     -0.00000
     13       8.0960     -0.00000
     14       8.4058     -0.00000
     15       8.7178      0.00000
     16       8.9156      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0071      1.00000
      2      -6.0818      1.00000
      3      -4.6742      1.00000
      4      -2.7779      1.00000
      5      -0.3601      1.00000
      6       1.7899      1.00000
      7       2.4426      1.00000
      8       3.2042      0.68180
      9       4.4130     -0.00000
     10       5.5156     -0.00000
     11       6.1297     -0.00000
     12       7.4593     -0.00000
     13       8.0959     -0.00000
     14       8.4085     -0.00000
     15       8.7168      0.00000
     16       8.9136      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0071      1.00000
      2      -6.0818      1.00000
      3      -4.6742      1.00000
      4      -2.7779      1.00000
      5      -0.3601      1.00000
      6       1.7899      1.00000
      7       2.4426      1.00000
      8       3.2042      0.68170
      9       4.4130     -0.00000
     10       5.5156     -0.00000
     11       6.1297     -0.00000
     12       7.4593     -0.00000
     13       8.0987     -0.00000
     14       8.4065     -0.00000
     15       8.7211      0.00000
     16       9.3168      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.0071      1.00000
      2      -6.0818      1.00000
      3      -4.6742      1.00000
      4      -2.7779      1.00000
      5      -0.3601      1.00000
      6       1.7899      1.00000
      7       2.4426      1.00000
      8       3.2043      0.68169
      9       4.4130     -0.00000
     10       5.5156     -0.00000
     11       6.1297     -0.00000
     12       7.4593     -0.00000
     13       8.0951     -0.00000
     14       8.4056     -0.00000
     15       8.7148      0.00000
     16       8.9138      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0071      1.00000
      2      -6.0818      1.00000
      3      -4.6742      1.00000
      4      -2.7779      1.00000
      5      -0.3601      1.00000
      6       1.7899      1.00000
      7       2.4426      1.00000
      8       3.2042      0.68172
      9       4.4130     -0.00000
     10       5.5156     -0.00000
     11       6.1297     -0.00000
     12       7.4593     -0.00000
     13       8.0953     -0.00000
     14       8.4059     -0.00000
     15       8.7147      0.00000
     16       8.9142      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0071      1.00000
      2      -6.0818      1.00000
      3      -4.6742      1.00000
      4      -2.7779      1.00000
      5      -0.3601      1.00000
      6       1.7899      1.00000
      7       2.4426      1.00000
      8       3.2042      0.68181
      9       4.4130     -0.00000
     10       5.5156     -0.00000
     11       6.1297     -0.00000
     12       7.4593     -0.00000
     13       8.0961     -0.00000
     14       8.4064     -0.00000
     15       8.7152      0.00000
     16       8.9219      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5844      1.00000
      2      -3.6638      1.00000
      3      -2.2737      1.00000
      4      -1.5653      1.00000
      5      -0.7914      1.00000
      6      -0.3677      1.00000
      7       0.8763      1.00000
      8       2.3097      1.00000
      9       2.8445      1.00749
     10       4.7176     -0.00000
     11       5.0917     -0.00000
     12       6.8971     -0.00000
     13       7.4649     -0.00000
     14       7.7773     -0.00000
     15       8.4137     -0.00000
     16       9.3472      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5844      1.00000
      2      -3.6638      1.00000
      3      -2.2737      1.00000
      4      -1.5653      1.00000
      5      -0.7914      1.00000
      6      -0.3677      1.00000
      7       0.8762      1.00000
      8       2.3097      1.00000
      9       2.8445      1.00749
     10       4.7176     -0.00000
     11       5.0917     -0.00000
     12       6.8971     -0.00000
     13       7.4651     -0.00000
     14       7.7782     -0.00000
     15       8.4150     -0.00000
     16       9.4050      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5844      1.00000
      2      -3.6638      1.00000
      3      -2.2737      1.00000
      4      -1.5653      1.00000
      5      -0.7914      1.00000
      6      -0.3677      1.00000
      7       0.8763      1.00000
      8       2.3097      1.00000
      9       2.8445      1.00749
     10       4.7176     -0.00000
     11       5.0917     -0.00000
     12       6.8971     -0.00000
     13       7.4649     -0.00000
     14       7.7774     -0.00000
     15       8.4267     -0.00000
     16       9.3942      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5844      1.00000
      2      -3.6638      1.00000
      3      -2.2737      1.00000
      4      -1.5653      1.00000
      5      -0.7914      1.00000
      6      -0.3677      1.00000
      7       0.8763      1.00000
      8       2.3097      1.00000
      9       2.8445      1.00749
     10       4.7176     -0.00000
     11       5.0917     -0.00000
     12       6.8971     -0.00000
     13       7.4653     -0.00000
     14       7.7776     -0.00000
     15       8.4160     -0.00000
     16       9.5707      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5844      1.00000
      2      -3.6638      1.00000
      3      -2.2737      1.00000
      4      -1.5653      1.00000
      5      -0.7914      1.00000
      6      -0.3677      1.00000
      7       0.8763      1.00000
      8       2.3097      1.00000
      9       2.8445      1.00749
     10       4.7176     -0.00000
     11       5.0917     -0.00000
     12       6.8971     -0.00000
     13       7.4650     -0.00000
     14       7.7771     -0.00000
     15       8.4141     -0.00000
     16       9.6016      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5844      1.00000
      2      -3.6638      1.00000
      3      -2.2737      1.00000
      4      -1.5653      1.00000
      5      -0.7914      1.00000
      6      -0.3677      1.00000
      7       0.8763      1.00000
      8       2.3097      1.00000
      9       2.8445      1.00749
     10       4.7176     -0.00000
     11       5.0917     -0.00000
     12       6.8971     -0.00000
     13       7.4648     -0.00000
     14       7.7772     -0.00000
     15       8.4147     -0.00000
     16       9.3206      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3085      1.00000
      2      -6.3835      1.00000
      3      -4.9767      1.00000
      4      -3.0779      1.00000
      5      -0.6359      1.00000
      6       1.9699      1.00000
      7       4.2483     -0.00000
      8       4.6497     -0.00000
      9       5.2820     -0.00000
     10       5.5400     -0.00000
     11       6.0895     -0.00000
     12       6.5721     -0.00000
     13       7.1097     -0.00000
     14       7.8605     -0.00000
     15       8.4269     -0.00000
     16       8.7755      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3085      1.00000
      2      -6.3835      1.00000
      3      -4.9767      1.00000
      4      -3.0779      1.00000
      5      -0.6359      1.00000
      6       1.9699      1.00000
      7       4.2483     -0.00000
      8       4.6497     -0.00000
      9       5.2820     -0.00000
     10       5.5400     -0.00000
     11       6.0895     -0.00000
     12       6.5721     -0.00000
     13       7.1098     -0.00000
     14       7.8789     -0.00000
     15       8.4260     -0.00000
     16       8.8799      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3085      1.00000
      2      -6.3835      1.00000
      3      -4.9767      1.00000
      4      -3.0779      1.00000
      5      -0.6359      1.00000
      6       1.9699      1.00000
      7       4.2483     -0.00000
      8       4.6497     -0.00000
      9       5.2820     -0.00000
     10       5.5400     -0.00000
     11       6.0895     -0.00000
     12       6.5721     -0.00000
     13       7.1097     -0.00000
     14       7.8565     -0.00000
     15       8.4302     -0.00000
     16       8.7067      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1876      1.00000
      2      -4.2649      1.00000
      3      -2.8645      1.00000
      4      -0.9979      1.00000
      5       0.7442      1.00000
      6       1.2060      1.00000
      7       2.0424      1.00000
      8       3.2110      0.65624
      9       3.6871     -0.00404
     10       4.2554     -0.00000
     11       4.6885     -0.00000
     12       5.1581     -0.00000
     13       6.2202     -0.00000
     14       7.2832     -0.00000
     15       7.6185     -0.00000
     16       8.1342     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1876      1.00000
      2      -4.2649      1.00000
      3      -2.8645      1.00000
      4      -0.9979      1.00000
      5       0.7442      1.00000
      6       1.2060      1.00000
      7       2.0424      1.00000
      8       3.2110      0.65632
      9       3.6871     -0.00404
     10       4.2553     -0.00000
     11       4.6885     -0.00000
     12       5.1581     -0.00000
     13       6.2202     -0.00000
     14       7.2821     -0.00000
     15       7.6109     -0.00000
     16       7.9736     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1876      1.00000
      2      -4.2649      1.00000
      3      -2.8645      1.00000
      4      -0.9979      1.00000
      5       0.7442      1.00000
      6       1.2060      1.00000
      7       2.0424      1.00000
      8       3.2110      0.65624
      9       3.6871     -0.00404
     10       4.2554     -0.00000
     11       4.6885     -0.00000
     12       5.1582     -0.00000
     13       6.2202     -0.00000
     14       7.2825     -0.00000
     15       7.6109     -0.00000
     16       7.9754     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1876      1.00000
      2      -4.2649      1.00000
      3      -2.8645      1.00000
      4      -0.9979      1.00000
      5       0.7442      1.00000
      6       1.2060      1.00000
      7       2.0424      1.00000
      8       3.2110      0.65621
      9       3.6871     -0.00404
     10       4.2554     -0.00000
     11       4.6885     -0.00000
     12       5.1582     -0.00000
     13       6.2202     -0.00000
     14       7.2822     -0.00000
     15       7.6119     -0.00000
     16       7.9735     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1876      1.00000
      2      -4.2649      1.00000
      3      -2.8645      1.00000
      4      -0.9979      1.00000
      5       0.7442      1.00000
      6       1.2060      1.00000
      7       2.0424      1.00000
      8       3.2110      0.65625
      9       3.6871     -0.00404
     10       4.2554     -0.00000
     11       4.6885     -0.00000
     12       5.1581     -0.00000
     13       6.2203     -0.00000
     14       7.2824     -0.00000
     15       7.6107     -0.00000
     16       7.9735     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1876      1.00000
      2      -4.2649      1.00000
      3      -2.8645      1.00000
      4      -0.9979      1.00000
      5       0.7442      1.00000
      6       1.2060      1.00000
      7       2.0424      1.00000
      8       3.2110      0.65631
      9       3.6871     -0.00404
     10       4.2553     -0.00000
     11       4.6885     -0.00000
     12       5.1581     -0.00000
     13       6.2202     -0.00000
     14       7.2824     -0.00000
     15       7.6138     -0.00000
     16       7.9741     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4762      1.00000
      2      -2.4384      1.00000
      3      -1.5620      1.00000
      4      -1.5501      1.00000
      5      -0.4261      1.00000
      6      -0.0173      1.00000
      7       1.5164      1.00000
      8       2.2076      1.00000
      9       3.3301      0.18046
     10       3.6762     -0.00498
     11       4.4244     -0.00000
     12       5.1163     -0.00000
     13       6.0680     -0.00000
     14       6.6774     -0.00000
     15       6.9363     -0.00000
     16       7.6623     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4762      1.00000
      2      -2.4384      1.00000
      3      -1.5620      1.00000
      4      -1.5501      1.00000
      5      -0.4261      1.00000
      6      -0.0173      1.00000
      7       1.5164      1.00000
      8       2.2076      1.00000
      9       3.3301      0.18049
     10       3.6762     -0.00498
     11       4.4244     -0.00000
     12       5.1163     -0.00000
     13       6.0680     -0.00000
     14       6.6774     -0.00000
     15       6.9363     -0.00000
     16       7.6621     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4762      1.00000
      2      -2.4384      1.00000
      3      -1.5620      1.00000
      4      -1.5501      1.00000
      5      -0.4261      1.00000
      6      -0.0173      1.00000
      7       1.5164      1.00000
      8       2.2076      1.00000
      9       3.3301      0.18046
     10       3.6762     -0.00498
     11       4.4244     -0.00000
     12       5.1163     -0.00000
     13       6.0680     -0.00000
     14       6.6775     -0.00000
     15       6.9364     -0.00000
     16       7.6625     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7543      1.00000
      2      -1.8480      1.00000
      3      -0.5026      1.00000
      4       0.2232      1.00000
      5       0.2743      1.00000
      6       0.8902      1.00000
      7       1.0811      1.00000
      8       1.3852      1.00000
      9       2.5313      1.00000
     10       2.5440      1.00000
     11       4.4378     -0.00000
     12       4.4474     -0.00000
     13       5.0682     -0.00000
     14       6.4650     -0.00000
     15       6.9975     -0.00000
     16       6.9998     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7543      1.00000
      2      -1.8480      1.00000
      3      -0.5026      1.00000
      4       0.2232      1.00000
      5       0.2743      1.00000
      6       0.8902      1.00000
      7       1.0811      1.00000
      8       1.3852      1.00000
      9       2.5313      1.00000
     10       2.5439      1.00000
     11       4.4378     -0.00000
     12       4.4474     -0.00000
     13       5.0682     -0.00000
     14       6.4646     -0.00000
     15       6.9861     -0.00000
     16       7.0099     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7543      1.00000
      2      -1.8480      1.00000
      3      -0.5026      1.00000
      4       0.2232      1.00000
      5       0.2743      1.00000
      6       0.8902      1.00000
      7       1.0811      1.00000
      8       1.3852      1.00000
      9       2.5313      1.00000
     10       2.5440      1.00000
     11       4.4378     -0.00000
     12       4.4474     -0.00000
     13       5.0682     -0.00000
     14       6.4646     -0.00000
     15       6.9858     -0.00000
     16       7.0098     -0.00000
 Fermi energy:         3.2498988659

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9215      1.00000
      2      -9.9997      1.00000
      3      -8.6050      1.00000
      4      -6.7248      1.00000
      5      -4.3125      1.00000
      6      -1.5576      1.00000
      7       1.6448      1.00000
      8       4.6546     -0.00000
      9       5.4022     -0.00000
     10       7.9277     -0.00000
     11       8.0001     -0.00000
     12      11.8952      0.00000
     13      12.1954      0.00000
     14      16.0480      0.00000
     15      16.2004      0.00000
     16      16.9183      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6211      1.00000
      2      -9.6989      1.00000
      3      -8.3029      1.00000
      4      -6.4201      1.00000
      5      -4.0009      1.00000
      6      -1.2533      1.00000
      7       1.9535      1.00000
      8       4.9179     -0.00000
      9       5.6534     -0.00000
     10       8.1685     -0.00000
     11       8.2368     -0.00000
     12      12.0200      0.00000
     13      12.2905      0.00000
     14      12.4641      0.00000
     15      13.2325      0.00000
     16      14.1411      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6211      1.00000
      2      -9.6989      1.00000
      3      -8.3029      1.00000
      4      -6.4201      1.00000
      5      -4.0009      1.00000
      6      -1.2533      1.00000
      7       1.9535      1.00000
      8       4.9179     -0.00000
      9       5.6534     -0.00000
     10       8.1685     -0.00000
     11       8.2368     -0.00000
     12      12.0201      0.00000
     13      12.2904      0.00000
     14      12.4640      0.00000
     15      13.2314      0.00000
     16      13.9950      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6211      1.00000
      2      -9.6989      1.00000
      3      -8.3029      1.00000
      4      -6.4201      1.00000
      5      -4.0009      1.00000
      6      -1.2533      1.00000
      7       1.9535      1.00000
      8       4.9179     -0.00000
      9       5.6534     -0.00000
     10       8.1685     -0.00000
     11       8.2368     -0.00000
     12      12.0201      0.00000
     13      12.2905      0.00000
     14      12.4641      0.00000
     15      13.2353      0.00000
     16      14.1361      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.7194      1.00000
      2      -8.7963      1.00000
      3      -7.3964      1.00000
      4      -5.5066      1.00000
      5      -3.0692      1.00000
      6      -0.3442      1.00000
      7       2.8448      1.00747
      8       5.6547     -0.00000
      9       6.3902     -0.00000
     10       7.9829     -0.00000
     11       8.7352      0.00000
     12       8.9189      0.00000
     13       9.3302      0.00000
     14      10.0577      0.00000
     15      12.0190      0.00000
     16      12.6510      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7194      1.00000
      2      -8.7963      1.00000
      3      -7.3964      1.00000
      4      -5.5066      1.00000
      5      -3.0692      1.00000
      6      -0.3442      1.00000
      7       2.8448      1.00747
      8       5.6547     -0.00000
      9       6.3902     -0.00000
     10       7.9829     -0.00000
     11       8.7352      0.00000
     12       8.9189      0.00000
     13       9.3301      0.00000
     14      10.0577      0.00000
     15      11.5859      0.00000
     16      12.7300      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7194      1.00000
      2      -8.7963      1.00000
      3      -7.3964      1.00000
      4      -5.5066      1.00000
      5      -3.0692      1.00000
      6      -0.3442      1.00000
      7       2.8448      1.00747
      8       5.6547     -0.00000
      9       6.3902     -0.00000
     10       7.9829     -0.00000
     11       8.7352      0.00000
     12       8.9191      0.00000
     13       9.3304      0.00000
     14      10.0580      0.00000
     15      11.5945      0.00000
     16      12.5083      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.2145      1.00000
      2      -7.2898      1.00000
      3      -5.8843      1.00000
      4      -3.9867      1.00000
      5      -1.5370      1.00000
      6       1.1215      1.00000
      7       3.5441     -0.02850
      8       4.4199     -0.00000
      9       5.0122     -0.00000
     10       6.0657     -0.00000
     11       7.1115     -0.00000
     12       7.6783     -0.00000
     13       7.8354     -0.00000
     14       9.7761      0.00000
     15      10.1314      0.00000
     16      10.3826      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2145      1.00000
      2      -7.2898      1.00000
      3      -5.8843      1.00000
      4      -3.9867      1.00000
      5      -1.5370      1.00000
      6       1.1215      1.00000
      7       3.5441     -0.02850
      8       4.4199     -0.00000
      9       5.0122     -0.00000
     10       6.0657     -0.00000
     11       7.1115     -0.00000
     12       7.6783     -0.00000
     13       7.8354     -0.00000
     14       9.7761      0.00000
     15      10.1314      0.00000
     16      10.3825      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2145      1.00000
      2      -7.2898      1.00000
      3      -5.8843      1.00000
      4      -3.9867      1.00000
      5      -1.5370      1.00000
      6       1.1215      1.00000
      7       3.5441     -0.02850
      8       4.4199     -0.00000
      9       5.0122     -0.00000
     10       6.0657     -0.00000
     11       7.1115     -0.00000
     12       7.6783     -0.00000
     13       7.8354     -0.00000
     14       9.7765      0.00000
     15      10.1318      0.00000
     16      10.3842      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1008      1.00000
      2      -5.1757      1.00000
      3      -3.7687      1.00000
      4      -1.8905      1.00000
      5      -0.1511      1.00000
      6       0.3416      1.00000
      7       1.1956      1.00000
      8       2.4499      1.00000
      9       3.3997      0.02253
     10       4.2137     -0.00000
     11       6.2570     -0.00000
     12       6.5928     -0.00000
     13       8.6201     -0.00000
     14       9.0393      0.00000
     15       9.4113      0.00000
     16      10.7434      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.1008      1.00000
      2      -5.1757      1.00000
      3      -3.7687      1.00000
      4      -1.8905      1.00000
      5      -0.1511      1.00000
      6       0.3416      1.00000
      7       1.1956      1.00000
      8       2.4499      1.00000
      9       3.3997      0.02253
     10       4.2137     -0.00000
     11       6.2571     -0.00000
     12       6.5928     -0.00000
     13       8.6203     -0.00000
     14       9.0392      0.00000
     15       9.4111      0.00000
     16      10.7721      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.1008      1.00000
      2      -5.1757      1.00000
      3      -3.7687      1.00000
      4      -1.8905      1.00000
      5      -0.1511      1.00000
      6       0.3416      1.00000
      7       1.1956      1.00000
      8       2.4499      1.00000
      9       3.3997      0.02253
     10       4.2137     -0.00000
     11       6.2570     -0.00000
     12       6.5928     -0.00000
     13       8.6202     -0.00000
     14       9.0387      0.00000
     15       9.4108      0.00000
     16      10.6475      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3920      1.00000
      2      -3.3585      1.00000
      3      -2.4726      1.00000
      4      -2.4581      1.00000
      5      -1.3092      1.00000
      6      -0.8995      1.00000
      7       0.6582      1.00000
      8       1.3723      1.00000
      9       3.4098      0.00880
     10       3.5167     -0.03365
     11       5.7072     -0.00000
     12       6.0396     -0.00000
     13       8.4173     -0.00000
     14       8.8821      0.00000
     15      10.5292      0.00000
     16      11.4541      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3920      1.00000
      2      -3.3585      1.00000
      3      -2.4726      1.00000
      4      -2.4580      1.00000
      5      -1.3092      1.00000
      6      -0.8994      1.00000
      7       0.6582      1.00000
      8       1.3723      1.00000
      9       3.4098      0.00880
     10       3.5168     -0.03364
     11       5.7072     -0.00000
     12       6.0396     -0.00000
     13       8.4174     -0.00000
     14       8.8841      0.00000
     15      10.5102      0.00000
     16      10.6327      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3920      1.00000
      2      -3.3585      1.00000
      3      -2.4726      1.00000
      4      -2.4580      1.00000
      5      -1.3092      1.00000
      6      -0.8995      1.00000
      7       0.6582      1.00000
      8       1.3723      1.00000
      9       3.4098      0.00879
     10       3.5167     -0.03365
     11       5.7072     -0.00000
     12       6.0396     -0.00000
     13       8.4172     -0.00000
     14       8.8813      0.00000
     15      10.5655      0.00000
     16      11.1297      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0201      1.00000
      2      -9.0972      1.00000
      3      -7.6987      1.00000
      4      -5.8110      1.00000
      5      -3.3791      1.00000
      6      -0.6463      1.00000
      7       2.5555      1.00001
      8       5.4281     -0.00000
      9       6.1509     -0.00000
     10       8.6141     -0.00000
     11       8.6424     -0.00000
     12      10.4589      0.00000
     13      10.5108      0.00000
     14      11.0010      0.00000
     15      11.1619      0.00000
     16      12.0693      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0201      1.00000
      2      -9.0972      1.00000
      3      -7.6987      1.00000
      4      -5.8110      1.00000
      5      -3.3791      1.00000
      6      -0.6463      1.00000
      7       2.5555      1.00001
      8       5.4281     -0.00000
      9       6.1509     -0.00000
     10       8.6141     -0.00000
     11       8.6424     -0.00000
     12      10.4628      0.00000
     13      10.5097      0.00000
     14      11.0064      0.00000
     15      11.1665      0.00000
     16      12.1463      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0201      1.00000
      2      -9.0972      1.00000
      3      -7.6987      1.00000
      4      -5.8110      1.00000
      5      -3.3791      1.00000
      6      -0.6463      1.00000
      7       2.5555      1.00001
      8       5.4281     -0.00000
      9       6.1509     -0.00000
     10       8.6141     -0.00000
     11       8.6424     -0.00000
     12      10.4595      0.00000
     13      10.5103      0.00000
     14      11.0008      0.00000
     15      11.1598      0.00000
     16      12.2043      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8168      1.00000
      2      -7.8927      1.00000
      3      -6.4894      1.00000
      4      -4.5939      1.00000
      5      -2.1449      1.00000
      6       0.5520      1.00000
      7       3.6565     -0.00706
      8       5.8425     -0.00000
      9       6.7081     -0.00000
     10       7.0274     -0.00000
     11       7.2191     -0.00000
     12       8.2061     -0.00000
     13       8.7803      0.00000
     14       9.3754      0.00000
     15       9.8093      0.00000
     16       9.9705      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8168      1.00000
      2      -7.8927      1.00000
      3      -6.4894      1.00000
      4      -4.5939      1.00000
      5      -2.1449      1.00000
      6       0.5520      1.00000
      7       3.6565     -0.00706
      8       5.8425     -0.00000
      9       6.7081     -0.00000
     10       7.0274     -0.00000
     11       7.2191     -0.00000
     12       8.2064     -0.00000
     13       8.7818      0.00000
     14       9.3939      0.00000
     15       9.8092      0.00000
     16       9.9706      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8168      1.00000
      2      -7.8927      1.00000
      3      -6.4894      1.00000
      4      -4.5939      1.00000
      5      -2.1449      1.00000
      6       0.5520      1.00000
      7       3.6565     -0.00706
      8       5.8425     -0.00000
      9       6.7081     -0.00000
     10       7.0274     -0.00000
     11       7.2191     -0.00000
     12       8.2061     -0.00000
     13       8.7793      0.00000
     14       9.4083      0.00000
     15       9.8096      0.00000
     16       9.9693      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8168      1.00000
      2      -7.8927      1.00000
      3      -6.4894      1.00000
      4      -4.5939      1.00000
      5      -2.1449      1.00000
      6       0.5520      1.00000
      7       3.6565     -0.00706
      8       5.8425     -0.00000
      9       6.7081     -0.00000
     10       7.0274     -0.00000
     11       7.2191     -0.00000
     12       8.2063     -0.00000
     13       8.7875      0.00000
     14       9.3852      0.00000
     15       9.8078      0.00000
     16       9.9757      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8168      1.00000
      2      -7.8927      1.00000
      3      -6.4894      1.00000
      4      -4.5939      1.00000
      5      -2.1449      1.00000
      6       0.5520      1.00000
      7       3.6565     -0.00706
      8       5.8425     -0.00000
      9       6.7081     -0.00000
     10       7.0274     -0.00000
     11       7.2191     -0.00000
     12       8.2061     -0.00000
     13       8.7800      0.00000
     14       9.3733      0.00000
     15       9.8009      0.00000
     16       9.9722      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8168      1.00000
      2      -7.8927      1.00000
      3      -6.4894      1.00000
      4      -4.5939      1.00000
      5      -2.1449      1.00000
      6       0.5520      1.00000
      7       3.6565     -0.00706
      8       5.8425     -0.00000
      9       6.7081     -0.00000
     10       7.0274     -0.00000
     11       7.2191     -0.00000
     12       8.2061     -0.00000
     13       8.7803      0.00000
     14       9.3878      0.00000
     15       9.8159      0.00000
     16       9.9652      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.0071      1.00000
      2      -6.0818      1.00000
      3      -4.6742      1.00000
      4      -2.7779      1.00000
      5      -0.3601      1.00000
      6       1.7899      1.00000
      7       2.4426      1.00000
      8       3.2042      0.68182
      9       4.4130     -0.00000
     10       5.5156     -0.00000
     11       6.1297     -0.00000
     12       7.4593     -0.00000
     13       8.0952     -0.00000
     14       8.4054     -0.00000
     15       8.7167      0.00000
     16       8.9126      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0071      1.00000
      2      -6.0818      1.00000
      3      -4.6742      1.00000
      4      -2.7779      1.00000
      5      -0.3601      1.00000
      6       1.7899      1.00000
      7       2.4426      1.00000
      8       3.2042      0.68172
      9       4.4130     -0.00000
     10       5.5156     -0.00000
     11       6.1297     -0.00000
     12       7.4593     -0.00000
     13       8.0951     -0.00000
     14       8.4048     -0.00000
     15       8.7172      0.00000
     16       8.9149      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0071      1.00000
      2      -6.0818      1.00000
      3      -4.6742      1.00000
      4      -2.7779      1.00000
      5      -0.3601      1.00000
      6       1.7899      1.00000
      7       2.4426      1.00000
      8       3.2042      0.68178
      9       4.4130     -0.00000
     10       5.5156     -0.00000
     11       6.1297     -0.00000
     12       7.4593     -0.00000
     13       8.0954     -0.00000
     14       8.4089     -0.00000
     15       8.7161      0.00000
     16       8.9189      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.0071      1.00000
      2      -6.0818      1.00000
      3      -4.6742      1.00000
      4      -2.7779      1.00000
      5      -0.3601      1.00000
      6       1.7899      1.00000
      7       2.4426      1.00000
      8       3.2042      0.68182
      9       4.4130     -0.00000
     10       5.5156     -0.00000
     11       6.1297     -0.00000
     12       7.4593     -0.00000
     13       8.0953     -0.00000
     14       8.4061     -0.00000
     15       8.7154      0.00000
     16       8.9162      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0071      1.00000
      2      -6.0818      1.00000
      3      -4.6742      1.00000
      4      -2.7779      1.00000
      5      -0.3601      1.00000
      6       1.7899      1.00000
      7       2.4426      1.00000
      8       3.2042      0.68178
      9       4.4130     -0.00000
     10       5.5156     -0.00000
     11       6.1297     -0.00000
     12       7.4593     -0.00000
     13       8.0968     -0.00000
     14       8.4056     -0.00000
     15       8.7143      0.00000
     16       8.9134      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0071      1.00000
      2      -6.0818      1.00000
      3      -4.6742      1.00000
      4      -2.7779      1.00000
      5      -0.3601      1.00000
      6       1.7899      1.00000
      7       2.4426      1.00000
      8       3.2042      0.68174
      9       4.4130     -0.00000
     10       5.5156     -0.00000
     11       6.1297     -0.00000
     12       7.4593     -0.00000
     13       8.0980     -0.00000
     14       8.4077     -0.00000
     15       8.7222      0.00000
     16       8.9909      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5844      1.00000
      2      -3.6638      1.00000
      3      -2.2737      1.00000
      4      -1.5653      1.00000
      5      -0.7914      1.00000
      6      -0.3677      1.00000
      7       0.8763      1.00000
      8       2.3097      1.00000
      9       2.8445      1.00749
     10       4.7176     -0.00000
     11       5.0917     -0.00000
     12       6.8971     -0.00000
     13       7.4649     -0.00000
     14       7.7772     -0.00000
     15       8.4142     -0.00000
     16       9.3523      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5844      1.00000
      2      -3.6638      1.00000
      3      -2.2737      1.00000
      4      -1.5653      1.00000
      5      -0.7914      1.00000
      6      -0.3677      1.00000
      7       0.8763      1.00000
      8       2.3097      1.00000
      9       2.8445      1.00749
     10       4.7176     -0.00000
     11       5.0917     -0.00000
     12       6.8971     -0.00000
     13       7.4650     -0.00000
     14       7.7772     -0.00000
     15       8.4142     -0.00000
     16       9.4140      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5844      1.00000
      2      -3.6638      1.00000
      3      -2.2737      1.00000
      4      -1.5653      1.00000
      5      -0.7914      1.00000
      6      -0.3677      1.00000
      7       0.8763      1.00000
      8       2.3097      1.00000
      9       2.8445      1.00749
     10       4.7176     -0.00000
     11       5.0917     -0.00000
     12       6.8971     -0.00000
     13       7.4649     -0.00000
     14       7.7771     -0.00000
     15       8.4152     -0.00000
     16       9.4134      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5844      1.00000
      2      -3.6638      1.00000
      3      -2.2737      1.00000
      4      -1.5653      1.00000
      5      -0.7914      1.00000
      6      -0.3677      1.00000
      7       0.8763      1.00000
      8       2.3097      1.00000
      9       2.8445      1.00749
     10       4.7176     -0.00000
     11       5.0917     -0.00000
     12       6.8971     -0.00000
     13       7.4649     -0.00000
     14       7.7771     -0.00000
     15       8.4146     -0.00000
     16       9.3188      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5844      1.00000
      2      -3.6638      1.00000
      3      -2.2737      1.00000
      4      -1.5653      1.00000
      5      -0.7914      1.00000
      6      -0.3677      1.00000
      7       0.8763      1.00000
      8       2.3097      1.00000
      9       2.8445      1.00749
     10       4.7176     -0.00000
     11       5.0917     -0.00000
     12       6.8971     -0.00000
     13       7.4649     -0.00000
     14       7.7771     -0.00000
     15       8.4150     -0.00000
     16       9.3159      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5844      1.00000
      2      -3.6638      1.00000
      3      -2.2737      1.00000
      4      -1.5653      1.00000
      5      -0.7914      1.00000
      6      -0.3677      1.00000
      7       0.8763      1.00000
      8       2.3097      1.00000
      9       2.8445      1.00749
     10       4.7176     -0.00000
     11       5.0917     -0.00000
     12       6.8971     -0.00000
     13       7.4649     -0.00000
     14       7.7772     -0.00000
     15       8.4199     -0.00000
     16       9.4170      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3085      1.00000
      2      -6.3835      1.00000
      3      -4.9767      1.00000
      4      -3.0779      1.00000
      5      -0.6359      1.00000
      6       1.9699      1.00000
      7       4.2483     -0.00000
      8       4.6497     -0.00000
      9       5.2820     -0.00000
     10       5.5400     -0.00000
     11       6.0895     -0.00000
     12       6.5721     -0.00000
     13       7.1097     -0.00000
     14       7.8703     -0.00000
     15       8.4282     -0.00000
     16       8.8879      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3085      1.00000
      2      -6.3835      1.00000
      3      -4.9767      1.00000
      4      -3.0779      1.00000
      5      -0.6359      1.00000
      6       1.9699      1.00000
      7       4.2483     -0.00000
      8       4.6497     -0.00000
      9       5.2820     -0.00000
     10       5.5400     -0.00000
     11       6.0895     -0.00000
     12       6.5721     -0.00000
     13       7.1098     -0.00000
     14       7.8624     -0.00000
     15       8.4268     -0.00000
     16       8.7681      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3085      1.00000
      2      -6.3835      1.00000
      3      -4.9767      1.00000
      4      -3.0779      1.00000
      5      -0.6359      1.00000
      6       1.9699      1.00000
      7       4.2483     -0.00000
      8       4.6497     -0.00000
      9       5.2820     -0.00000
     10       5.5400     -0.00000
     11       6.0895     -0.00000
     12       6.5721     -0.00000
     13       7.1098     -0.00000
     14       7.8660     -0.00000
     15       8.4256     -0.00000
     16       8.9129      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1876      1.00000
      2      -4.2649      1.00000
      3      -2.8645      1.00000
      4      -0.9979      1.00000
      5       0.7442      1.00000
      6       1.2060      1.00000
      7       2.0424      1.00000
      8       3.2110      0.65629
      9       3.6871     -0.00404
     10       4.2553     -0.00000
     11       4.6885     -0.00000
     12       5.1581     -0.00000
     13       6.2202     -0.00000
     14       7.2824     -0.00000
     15       7.6110     -0.00000
     16       7.9737     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1876      1.00000
      2      -4.2649      1.00000
      3      -2.8645      1.00000
      4      -0.9979      1.00000
      5       0.7442      1.00000
      6       1.2060      1.00000
      7       2.0424      1.00000
      8       3.2110      0.65619
      9       3.6871     -0.00404
     10       4.2554     -0.00000
     11       4.6885     -0.00000
     12       5.1581     -0.00000
     13       6.2202     -0.00000
     14       7.2822     -0.00000
     15       7.6124     -0.00000
     16       7.9750     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1876      1.00000
      2      -4.2650      1.00000
      3      -2.8645      1.00000
      4      -0.9979      1.00000
      5       0.7442      1.00000
      6       1.2060      1.00000
      7       2.0424      1.00000
      8       3.2110      0.65625
      9       3.6871     -0.00404
     10       4.2554     -0.00000
     11       4.6885     -0.00000
     12       5.1581     -0.00000
     13       6.2202     -0.00000
     14       7.2822     -0.00000
     15       7.6110     -0.00000
     16       7.9737     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1876      1.00000
      2      -4.2650      1.00000
      3      -2.8645      1.00000
      4      -0.9979      1.00000
      5       0.7442      1.00000
      6       1.2060      1.00000
      7       2.0424      1.00000
      8       3.2110      0.65628
      9       3.6871     -0.00404
     10       4.2553     -0.00000
     11       4.6885     -0.00000
     12       5.1581     -0.00000
     13       6.2202     -0.00000
     14       7.2824     -0.00000
     15       7.6108     -0.00000
     16       7.9742     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1876      1.00000
      2      -4.2649      1.00000
      3      -2.8645      1.00000
      4      -0.9979      1.00000
      5       0.7442      1.00000
      6       1.2060      1.00000
      7       2.0424      1.00000
      8       3.2110      0.65624
      9       3.6871     -0.00404
     10       4.2554     -0.00000
     11       4.6885     -0.00000
     12       5.1582     -0.00000
     13       6.2202     -0.00000
     14       7.2822     -0.00000
     15       7.6108     -0.00000
     16       7.9736     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1876      1.00000
      2      -4.2649      1.00000
      3      -2.8645      1.00000
      4      -0.9979      1.00000
      5       0.7442      1.00000
      6       1.2060      1.00000
      7       2.0424      1.00000
      8       3.2110      0.65622
      9       3.6871     -0.00404
     10       4.2554     -0.00000
     11       4.6885     -0.00000
     12       5.1581     -0.00000
     13       6.2202     -0.00000
     14       7.2825     -0.00000
     15       7.6108     -0.00000
     16       7.9743     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4762      1.00000
      2      -2.4384      1.00000
      3      -1.5620      1.00000
      4      -1.5501      1.00000
      5      -0.4261      1.00000
      6      -0.0173      1.00000
      7       1.5164      1.00000
      8       2.2076      1.00000
      9       3.3301      0.18042
     10       3.6762     -0.00498
     11       4.4244     -0.00000
     12       5.1163     -0.00000
     13       6.0680     -0.00000
     14       6.6774     -0.00000
     15       6.9363     -0.00000
     16       7.6628     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4762      1.00000
      2      -2.4384      1.00000
      3      -1.5620      1.00000
      4      -1.5501      1.00000
      5      -0.4261      1.00000
      6      -0.0173      1.00000
      7       1.5164      1.00000
      8       2.2076      1.00000
      9       3.3301      0.18041
     10       3.6762     -0.00498
     11       4.4244     -0.00000
     12       5.1163     -0.00000
     13       6.0680     -0.00000
     14       6.6775     -0.00000
     15       6.9365     -0.00000
     16       7.6643     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4762      1.00000
      2      -2.4384      1.00000
      3      -1.5620      1.00000
      4      -1.5501      1.00000
      5      -0.4261      1.00000
      6      -0.0173      1.00000
      7       1.5164      1.00000
      8       2.2076      1.00000
      9       3.3301      0.18042
     10       3.6762     -0.00498
     11       4.4244     -0.00000
     12       5.1163     -0.00000
     13       6.0680     -0.00000
     14       6.6774     -0.00000
     15       6.9363     -0.00000
     16       7.6622     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7543      1.00000
      2      -1.8480      1.00000
      3      -0.5026      1.00000
      4       0.2232      1.00000
      5       0.2743      1.00000
      6       0.8902      1.00000
      7       1.0811      1.00000
      8       1.3852      1.00000
      9       2.5313      1.00000
     10       2.5440      1.00000
     11       4.4378     -0.00000
     12       4.4474     -0.00000
     13       5.0682     -0.00000
     14       6.4646     -0.00000
     15       6.9859     -0.00000
     16       7.0098     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7543      1.00000
      2      -1.8480      1.00000
      3      -0.5026      1.00000
      4       0.2232      1.00000
      5       0.2743      1.00000
      6       0.8902      1.00000
      7       1.0811      1.00000
      8       1.3852      1.00000
      9       2.5313      1.00000
     10       2.5440      1.00000
     11       4.4378     -0.00000
     12       4.4474     -0.00000
     13       5.0682     -0.00000
     14       6.4646     -0.00000
     15       6.9858     -0.00000
     16       7.0098     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7543      1.00000
      2      -1.8480      1.00000
      3      -0.5026      1.00000
      4       0.2232      1.00000
      5       0.2743      1.00000
      6       0.8902      1.00000
      7       1.0811      1.00000
      8       1.3852      1.00000
      9       2.5313      1.00000
     10       2.5440      1.00000
     11       4.4378     -0.00000
     12       4.4474     -0.00000
     13       5.0682     -0.00000
     14       6.4646     -0.00000
     15       6.9858     -0.00000
     16       7.0098     -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
  8.062  13.763   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.763  23.487   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.760  -0.000   0.000
 -0.006  -0.010  -0.000   5.470  -0.000  -0.000  15.768  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.760
 pseudopotential strength for first ion, spin component:           2
  8.062  13.763   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.763  23.487   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.760  -0.000   0.000
 -0.006  -0.010  -0.000   5.470  -0.000  -0.000  15.768  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.760
 total augmentation occupancy for first ion, spin component:           1
117.550 -62.776  -0.000  -0.024  -0.000   0.000  -0.031   0.000
-62.776  33.525   0.000   0.004   0.000  -0.000   0.018  -0.000
 -0.000   0.000   2.102   0.000  -0.000  -0.326  -0.000   0.000
 -0.024   0.004   0.000   1.643   0.000  -0.000  -0.253  -0.000
 -0.000   0.000  -0.000   0.000   2.102   0.000  -0.000  -0.326
  0.000  -0.000  -0.326  -0.000   0.000   0.051   0.000  -0.000
 -0.031   0.018  -0.000  -0.253  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.326  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    201.8373: real time    203.2754
    FORNL :  cpu time      0.4498: real time      0.4554
    FORCOR:  cpu time      1.9669: real time      1.9779
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.769E-05 -.110E-04 0.183E+03   0.440E-13 0.278E-13 -.182E+03   0.752E-05 0.118E-04 -.131E+01
   -.398E-05 -.215E-05 0.910E+02   -.544E-15 0.137E-14 -.911E+02   0.372E-05 0.244E-05 0.152E+00
   -.860E-05 -.111E-04 -.256E+00   -.142E-12 -.805E-13 0.260E+00   0.946E-05 0.134E-04 -.471E-02
   -.782E-07 -.180E-05 -.916E+02   0.134E-12 0.808E-13 0.917E+02   0.307E-05 0.310E-05 -.217E-01
   -.253E-04 0.138E-04 -.182E+03   -.456E-13 -.264E-13 0.181E+03   0.245E-04 -.145E-04 0.119E+01
 -----------------------------------------------------------------------------------------------
   -.475E-04 -.127E-04 -.704E-02   -.971E-14 0.313E-14 0.000E+00   0.483E-04 0.163E-04 0.452E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000000     -0.136153
      0.00000      0.00000      2.33311        -0.000001     -0.000001      0.043109
      1.42873      0.82488      4.66545         0.000000      0.000001     -0.000297
      2.85746      1.64976      6.99596         0.000003      0.000001      0.030487
      0.00000      0.00000      9.35421        -0.000001     -0.000001      0.062854
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000004     -0.002467


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89596759 eV

  energy  without entropy=      -13.88749964  energy(sigma->0) =      -13.89314494
 
 d Force = 0.1255856E-02[ 0.898E-03, 0.161E-02]  d Energy = 0.1330787E-02-0.749E-04
 d Force = 0.2580292E+01[ 0.257E+01, 0.259E+01]  d Ewald  = 0.2580293E+01-0.946E-06


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


    POTLOK:  cpu time      1.9634: real time      1.9746


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.235E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.1336
 eigenvalue spectrum of G is  4.1336


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


    WAVPRE:  cpu time      0.0061: real time      0.0498
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0697: real time      0.0700
    POTLOK:  cpu time      1.9669: real time      1.9789
    EDDIAG:  cpu time    279.1863: real time    281.5212
    CHARGE:  cpu time      0.2028: real time      0.2044
 writing wavefunctions
     LOOP+:  cpu time   4133.5268: real time   4168.0767


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


    POTLOK:  cpu time      0.7237: real time      0.7290
    SETDIJ:  cpu time      1.2386: real time      1.2443
    TRIAL :  cpu time    277.9397: real time    280.3115
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2032: real time      0.2048
    --------------------------------------------
      LOOP:  cpu time    280.1164: real time    282.5018

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9781576E-03  (-0.9697261E-03)
 number of electron      15.0000000 magnetization      -0.0000010
 augmentation part       -0.0023267 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.30747570
  -Hartree energ DENC   =      -699.90944650
  -exchange      EXHF   =        33.26418775
  -V(xc)+E(xc)   XCENC  =       -83.54626112
  PAW double counting   =    102792.37833775  -102691.42472937
  entropy T*S    EENTRO =        -0.00876397
  eigenvalues    EBANDS =       -34.53716609
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89498390 eV

  energy without entropy =      -13.88621993  energy(sigma->0) =      -13.89206258
  exchange ACFDT corr.  =        -0.00929280  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7286
    SETDIJ:  cpu time      1.2353: real time      1.2406
    TRIAL :  cpu time    277.7980: real time    280.1518
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2039: real time      0.2055
    --------------------------------------------
      LOOP:  cpu time    279.9641: real time    282.3302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6758272E-03  (-0.5930473E-03)
 number of electron      15.0000000 magnetization      -0.0000012
 augmentation part       -0.0023243 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.30747570
  -Hartree energ DENC   =      -699.38174627
  -exchange      EXHF   =        33.26152171
  -V(xc)+E(xc)   XCENC  =       -83.54724259
  PAW double counting   =    102793.37638068  -102692.42272192
  entropy T*S    EENTRO =        -0.00880556
  eigenvalues    EBANDS =       -35.06194732
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89565973 eV

  energy without entropy =      -13.88685417  energy(sigma->0) =      -13.89272454
  exchange ACFDT corr.  =        -0.00927568  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7283
    SETDIJ:  cpu time      1.2387: real time      1.2442
    TRIAL :  cpu time    278.5134: real time    280.8653
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2030: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time    280.6811: real time    283.0460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4055808E-03  (-0.3083161E-03)
 number of electron      15.0000000 magnetization      -0.0000013
 augmentation part       -0.0023228 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.30747570
  -Hartree energ DENC   =      -699.13326182
  -exchange      EXHF   =        33.25940545
  -V(xc)+E(xc)   XCENC  =       -83.54800604
  PAW double counting   =    102792.53643962  -102691.58279250
  entropy T*S    EENTRO =        -0.00885849
  eigenvalues    EBANDS =       -35.30790442
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89606531 eV

  energy without entropy =      -13.88720681  energy(sigma->0) =      -13.89311248
  exchange ACFDT corr.  =        -0.00930561  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7225: real time      0.7281
    SETDIJ:  cpu time      1.2372: real time      1.2429
    TRIAL :  cpu time    278.0416: real time    280.4112
    CORREC:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.2025: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    280.2072: real time    282.5898

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1984553E-03  (-0.1448725E-03)
 number of electron      15.0000000 magnetization      -0.0000013
 augmentation part       -0.0023265 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.30747570
  -Hartree energ DENC   =      -699.23275120
  -exchange      EXHF   =        33.25882423
  -V(xc)+E(xc)   XCENC  =       -83.54821310
  PAW double counting   =    102791.94123278  -102690.98762157
  entropy T*S    EENTRO =        -0.00887411
  eigenvalues    EBANDS =       -35.20773637
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89626376 eV

  energy without entropy =      -13.88738966  energy(sigma->0) =      -13.89330573
  exchange ACFDT corr.  =        -0.00935213  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7281
    SETDIJ:  cpu time      1.2359: real time      1.2413
    TRIAL :  cpu time    277.7787: real time    280.1464
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2030: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time    279.9434: real time    282.3239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9756495E-04  (-0.8981816E-04)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0023319 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.30747570
  -Hartree energ DENC   =      -699.33306634
  -exchange      EXHF   =        33.25902435
  -V(xc)+E(xc)   XCENC  =       -83.54815943
  PAW double counting   =    102796.04266205  -102695.08918280
  entropy T*S    EENTRO =        -0.00885803
  eigenvalues    EBANDS =       -35.10762501
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89636133 eV

  energy without entropy =      -13.88750330  energy(sigma->0) =      -13.89340865
  exchange ACFDT corr.  =        -0.00936557  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7282
    SETDIJ:  cpu time      1.2355: real time      1.2407
    TRIAL :  cpu time    278.4523: real time    280.8223
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2027: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    280.6163: real time    282.9990

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6438956E-04  (-0.4236749E-04)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0023342 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.30747570
  -Hartree energ DENC   =      -699.31248315
  -exchange      EXHF   =        33.25930976
  -V(xc)+E(xc)   XCENC  =       -83.54808414
  PAW double counting   =    102804.81533639  -102703.86190722
  entropy T*S    EENTRO =        -0.00884241
  eigenvalues    EBANDS =       -35.12859928
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89642572 eV

  energy without entropy =      -13.88758331  energy(sigma->0) =      -13.89347825
  exchange ACFDT corr.  =        -0.00934453  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7284
    SETDIJ:  cpu time      1.2337: real time      1.2392
    TRIAL :  cpu time    277.9496: real time    280.3050
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2029: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time    280.1122: real time    282.4803

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2631570E-04  (-0.2064108E-04)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0023321 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.30747570
  -Hartree energ DENC   =      -699.28486181
  -exchange      EXHF   =        33.25957889
  -V(xc)+E(xc)   XCENC  =       -83.54800343
  PAW double counting   =    102815.56198555  -102714.60862706
  entropy T*S    EENTRO =        -0.00884205
  eigenvalues    EBANDS =       -35.15654173
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89645203 eV

  energy without entropy =      -13.88760998  energy(sigma->0) =      -13.89350468
  exchange ACFDT corr.  =        -0.00932608  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7282
    SETDIJ:  cpu time      1.2364: real time      1.2420
    TRIAL :  cpu time    277.6856: real time    280.0497
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2028: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time    279.8507: real time    282.2281

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1583622E-04  (-0.1470648E-04)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0023274 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.30747570
  -Hartree energ DENC   =      -699.31511627
  -exchange      EXHF   =        33.25982489
  -V(xc)+E(xc)   XCENC  =       -83.54791694
  PAW double counting   =    102825.77806832  -102724.82471069
  entropy T*S    EENTRO =        -0.00884969
  eigenvalues    EBANDS =       -35.12663507
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89646787 eV

  energy without entropy =      -13.88761818  energy(sigma->0) =      -13.89351797
  exchange ACFDT corr.  =        -0.00932629  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7282
    SETDIJ:  cpu time      1.2369: real time      1.2425
    TRIAL :  cpu time    278.9145: real time    281.2794
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2032: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time    281.0808: real time    283.4585

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1065165E-04  (-0.8494676E-05)
 number of electron      15.0000000 magnetization      -0.0000016
 augmentation part       -0.0023222 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.30747570
  -Hartree energ DENC   =      -699.35053685
  -exchange      EXHF   =        33.25991312
  -V(xc)+E(xc)   XCENC  =       -83.54788124
  PAW double counting   =    102835.33095832  -102734.37758621
  entropy T*S    EENTRO =        -0.00885503
  eigenvalues    EBANDS =       -35.09135591
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89647852 eV

  energy without entropy =      -13.88762349  energy(sigma->0) =      -13.89352684
  exchange ACFDT corr.  =        -0.00933526  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7280
    SETDIJ:  cpu time      1.2356: real time      1.2410
    TRIAL :  cpu time    277.8940: real time    280.2502
    CORREC:  cpu time      0.0029: real time      0.0029
    EDDIAG:  cpu time    278.4950: real time    280.8383
    CHARGE:  cpu time      0.2026: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time    558.5532: real time    563.2653

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6377217E-05  (-0.4657045E-05)
 number of electron      15.0000000 magnetization      -0.0000016
 augmentation part       -0.0023177 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.30747570
  -Hartree energ DENC   =      -699.34370770
  -exchange      EXHF   =        33.25968355
  -V(xc)+E(xc)   XCENC  =       -83.54791159
  PAW double counting   =    102844.63669491  -102743.68331138
  entropy T*S    EENTRO =        -0.00885682
  eigenvalues    EBANDS =       -35.09807300
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89648490 eV

  energy without entropy =      -13.88762808  energy(sigma->0) =      -13.89353262
  exchange ACFDT corr.  =        -0.00934053  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9866


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7589       2 -69.7977       3 -69.8786       4 -69.7919       5 -69.7611
 
 
 
 E-fermi :   3.2562     XC(G=0):  -5.1177     alpha+bet : -8.9779

 Fermi energy:         3.2561810129

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9093      1.00000
      2      -9.9866      1.00000
      3      -8.5960      1.00000
      4      -6.7227      1.00000
      5      -4.3137      1.00000
      6      -1.5557      1.00000
      7       1.6422      1.00000
      8       4.6471     -0.00000
      9       5.3949     -0.00000
     10       7.9235     -0.00000
     11       7.9947     -0.00000
     12      11.8920      0.00000
     13      12.1918      0.00000
     14      16.0582      0.00000
     15      16.2863      0.00000
     16      16.5991      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6089      1.00000
      2      -9.6858      1.00000
      3      -8.2939      1.00000
      4      -6.4180      1.00000
      5      -4.0021      1.00000
      6      -1.2514      1.00000
      7       1.9509      1.00000
      8       4.9104     -0.00000
      9       5.6461     -0.00000
     10       8.1645     -0.00000
     11       8.2315     -0.00000
     12      12.0205      0.00000
     13      12.2886      0.00000
     14      12.4729      0.00000
     15      13.2411      0.00000
     16      14.0591      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6089      1.00000
      2      -9.6858      1.00000
      3      -8.2939      1.00000
      4      -6.4180      1.00000
      5      -4.0021      1.00000
      6      -1.2514      1.00000
      7       1.9509      1.00000
      8       4.9104     -0.00000
      9       5.6461     -0.00000
     10       8.1645     -0.00000
     11       8.2315     -0.00000
     12      12.0205      0.00000
     13      12.2886      0.00000
     14      12.4728      0.00000
     15      13.2433      0.00000
     16      14.0060      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6089      1.00000
      2      -9.6858      1.00000
      3      -8.2939      1.00000
      4      -6.4180      1.00000
      5      -4.0021      1.00000
      6      -1.2514      1.00000
      7       1.9509      1.00000
      8       4.9104     -0.00000
      9       5.6461     -0.00000
     10       8.1645     -0.00000
     11       8.2315     -0.00000
     12      12.0204      0.00000
     13      12.2887      0.00000
     14      12.4727      0.00000
     15      13.2417      0.00000
     16      14.0735      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.7072      1.00000
      2      -8.7831      1.00000
      3      -7.3874      1.00000
      4      -5.5045      1.00000
      5      -3.0705      1.00000
      6      -0.3424      1.00000
      7       2.8423      1.00630
      8       5.6482     -0.00000
      9       6.3832     -0.00000
     10       7.9908     -0.00000
     11       8.7456      0.00000
     12       8.9145      0.00000
     13       9.3302      0.00000
     14      10.0663      0.00000
     15      11.5941      0.00000
     16      12.6848      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7072      1.00000
      2      -8.7831      1.00000
      3      -7.3874      1.00000
      4      -5.5045      1.00000
      5      -3.0705      1.00000
      6      -0.3424      1.00000
      7       2.8423      1.00630
      8       5.6482     -0.00000
      9       6.3832     -0.00000
     10       7.9908     -0.00000
     11       8.7456      0.00000
     12       8.9145      0.00000
     13       9.3301      0.00000
     14      10.0663      0.00000
     15      11.5891      0.00000
     16      12.6830      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7072      1.00000
      2      -8.7831      1.00000
      3      -7.3874      1.00000
      4      -5.5045      1.00000
      5      -3.0705      1.00000
      6      -0.3424      1.00000
      7       2.8423      1.00630
      8       5.6482     -0.00000
      9       6.3832     -0.00000
     10       7.9908     -0.00000
     11       8.7456      0.00000
     12       8.9145      0.00000
     13       9.3301      0.00000
     14      10.0663      0.00000
     15      11.5930      0.00000
     16      12.7740      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.2023      1.00000
      2      -7.2765      1.00000
      3      -5.8752      1.00000
      4      -3.9845      1.00000
      5      -1.5384      1.00000
      6       1.1235      1.00000
      7       3.5521     -0.02890
      8       4.4257     -0.00000
      9       5.0201     -0.00000
     10       6.0742     -0.00000
     11       7.1051     -0.00000
     12       7.6716     -0.00000
     13       7.8369     -0.00000
     14       9.7741      0.00000
     15      10.1288      0.00000
     16      10.3776      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2023      1.00000
      2      -7.2765      1.00000
      3      -5.8752      1.00000
      4      -3.9845      1.00000
      5      -1.5384      1.00000
      6       1.1235      1.00000
      7       3.5521     -0.02890
      8       4.4257     -0.00000
      9       5.0201     -0.00000
     10       6.0742     -0.00000
     11       7.1051     -0.00000
     12       7.6716     -0.00000
     13       7.8369     -0.00000
     14       9.7741      0.00000
     15      10.1289      0.00000
     16      10.3786      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2023      1.00000
      2      -7.2765      1.00000
      3      -5.8752      1.00000
      4      -3.9845      1.00000
      5      -1.5384      1.00000
      6       1.1235      1.00000
      7       3.5521     -0.02890
      8       4.4257     -0.00000
      9       5.0201     -0.00000
     10       6.0742     -0.00000
     11       7.1051     -0.00000
     12       7.6716     -0.00000
     13       7.8369     -0.00000
     14       9.7742      0.00000
     15      10.1287      0.00000
     16      10.3778      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0886      1.00000
      2      -5.1622      1.00000
      3      -3.7594      1.00000
      4      -1.8880      1.00000
      5      -0.1405      1.00000
      6       0.3481      1.00000
      7       1.2029      1.00000
      8       2.4579      1.00000
      9       3.4016      0.03199
     10       4.2161     -0.00000
     11       6.2544     -0.00000
     12       6.5911     -0.00000
     13       8.6174     -0.00000
     14       9.0361      0.00000
     15       9.4040      0.00000
     16      10.7534      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0886      1.00000
      2      -5.1622      1.00000
      3      -3.7594      1.00000
      4      -1.8880      1.00000
      5      -0.1405      1.00000
      6       0.3481      1.00000
      7       1.2029      1.00000
      8       2.4579      1.00000
      9       3.4016      0.03200
     10       4.2161     -0.00000
     11       6.2543     -0.00000
     12       6.5911     -0.00000
     13       8.6174     -0.00000
     14       9.0365      0.00000
     15       9.4039      0.00000
     16      10.8193      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0886      1.00000
      2      -5.1622      1.00000
      3      -3.7594      1.00000
      4      -1.8880      1.00000
      5      -0.1405      1.00000
      6       0.3481      1.00000
      7       1.2029      1.00000
      8       2.4579      1.00000
      9       3.4016      0.03199
     10       4.2161     -0.00000
     11       6.2544     -0.00000
     12       6.5911     -0.00000
     13       8.6177     -0.00000
     14       9.0362      0.00000
     15       9.4038      0.00000
     16      10.6503      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3797      1.00000
      2      -3.3463      1.00000
      3      -2.4586      1.00000
      4      -2.4448      1.00000
      5      -1.2987      1.00000
      6      -0.8911      1.00000
      7       0.6603      1.00000
      8       1.3740      1.00000
      9       3.4073      0.02244
     10       3.5162     -0.03474
     11       5.7083     -0.00000
     12       6.0411     -0.00000
     13       8.4136     -0.00000
     14       8.8798      0.00000
     15      10.5484      0.00000
     16      11.3620      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3797      1.00000
      2      -3.3463      1.00000
      3      -2.4586      1.00000
      4      -2.4448      1.00000
      5      -1.2987      1.00000
      6      -0.8911      1.00000
      7       0.6603      1.00000
      8       1.3740      1.00000
      9       3.4073      0.02244
     10       3.5162     -0.03474
     11       5.7083     -0.00000
     12       6.0411     -0.00000
     13       8.4136     -0.00000
     14       8.8794      0.00000
     15      10.2907      0.00000
     16      10.6751      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3797      1.00000
      2      -3.3463      1.00000
      3      -2.4586      1.00000
      4      -2.4448      1.00000
      5      -1.2987      1.00000
      6      -0.8911      1.00000
      7       0.6603      1.00000
      8       1.3740      1.00000
      9       3.4073      0.02244
     10       3.5162     -0.03474
     11       5.7083     -0.00000
     12       6.0411     -0.00000
     13       8.4136     -0.00000
     14       8.8794      0.00000
     15      10.5145      0.00000
     16      10.5843      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0078      1.00000
      2      -9.0841      1.00000
      3      -7.6896      1.00000
      4      -5.8089      1.00000
      5      -3.3805      1.00000
      6      -0.6444      1.00000
      7       2.5528      1.00000
      8       5.4210     -0.00000
      9       6.1437     -0.00000
     10       8.6108     -0.00000
     11       8.6383     -0.00000
     12      10.4690      0.00000
     13      10.5207      0.00000
     14      11.0117      0.00000
     15      11.1818      0.00000
     16      12.0496      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0078      1.00000
      2      -9.0841      1.00000
      3      -7.6896      1.00000
      4      -5.8089      1.00000
      5      -3.3805      1.00000
      6      -0.6444      1.00000
      7       2.5528      1.00000
      8       5.4210     -0.00000
      9       6.1437     -0.00000
     10       8.6108     -0.00000
     11       8.6383     -0.00000
     12      10.4690      0.00000
     13      10.5211      0.00000
     14      11.0182      0.00000
     15      11.1733      0.00000
     16      12.1474      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0078      1.00000
      2      -9.0841      1.00000
      3      -7.6896      1.00000
      4      -5.8089      1.00000
      5      -3.3805      1.00000
      6      -0.6444      1.00000
      7       2.5528      1.00000
      8       5.4210     -0.00000
      9       6.1437     -0.00000
     10       8.6108     -0.00000
     11       8.6383     -0.00000
     12      10.4690      0.00000
     13      10.5203      0.00000
     14      11.0115      0.00000
     15      11.1756      0.00000
     16      12.0591      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8045      1.00000
      2      -7.8794      1.00000
      3      -6.4803      1.00000
      4      -4.5918      1.00000
      5      -2.1463      1.00000
      6       0.5538      1.00000
      7       3.6546     -0.00826
      8       5.8482     -0.00000
      9       6.7075     -0.00000
     10       7.0383     -0.00000
     11       7.2134     -0.00000
     12       8.2148     -0.00000
     13       8.7878      0.00000
     14       9.3952      0.00000
     15       9.8040      0.00000
     16       9.9750      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8045      1.00000
      2      -7.8794      1.00000
      3      -6.4803      1.00000
      4      -4.5918      1.00000
      5      -2.1463      1.00000
      6       0.5538      1.00000
      7       3.6546     -0.00825
      8       5.8482     -0.00000
      9       6.7075     -0.00000
     10       7.0382     -0.00000
     11       7.2134     -0.00000
     12       8.2148     -0.00000
     13       8.7879      0.00000
     14       9.3897      0.00000
     15       9.7967      0.00000
     16       9.9722      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8045      1.00000
      2      -7.8794      1.00000
      3      -6.4803      1.00000
      4      -4.5918      1.00000
      5      -2.1463      1.00000
      6       0.5538      1.00000
      7       3.6546     -0.00826
      8       5.8482     -0.00000
      9       6.7075     -0.00000
     10       7.0383     -0.00000
     11       7.2134     -0.00000
     12       8.2149     -0.00000
     13       8.7907      0.00000
     14       9.4090      0.00000
     15       9.8038      0.00000
     16       9.9532      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8045      1.00000
      2      -7.8794      1.00000
      3      -6.4803      1.00000
      4      -4.5918      1.00000
      5      -2.1463      1.00000
      6       0.5538      1.00000
      7       3.6546     -0.00826
      8       5.8482     -0.00000
      9       6.7075     -0.00000
     10       7.0383     -0.00000
     11       7.2134     -0.00000
     12       8.2148     -0.00000
     13       8.7882      0.00000
     14       9.3851      0.00000
     15       9.8003      0.00000
     16       9.9746      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8045      1.00000
      2      -7.8794      1.00000
      3      -6.4803      1.00000
      4      -4.5918      1.00000
      5      -2.1463      1.00000
      6       0.5538      1.00000
      7       3.6546     -0.00825
      8       5.8482     -0.00000
      9       6.7075     -0.00000
     10       7.0383     -0.00000
     11       7.2134     -0.00000
     12       8.2148     -0.00000
     13       8.7878      0.00000
     14       9.3806      0.00000
     15       9.8067      0.00000
     16       9.9555      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8045      1.00000
      2      -7.8794      1.00000
      3      -6.4803      1.00000
      4      -4.5918      1.00000
      5      -2.1463      1.00000
      6       0.5538      1.00000
      7       3.6546     -0.00825
      8       5.8482     -0.00000
      9       6.7075     -0.00000
     10       7.0382     -0.00000
     11       7.2134     -0.00000
     12       8.2149     -0.00000
     13       8.7881      0.00000
     14       9.3812      0.00000
     15       9.8017      0.00000
     16       9.9174      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9949      1.00000
      2      -6.0685      1.00000
      3      -4.6650      1.00000
      4      -2.7756      1.00000
      5      -0.3610      1.00000
      6       1.7990      1.00000
      7       2.4490      1.00000
      8       3.2149      0.67420
      9       4.4220     -0.00000
     10       5.5138     -0.00000
     11       6.1319     -0.00000
     12       7.4656     -0.00000
     13       8.0982     -0.00000
     14       8.4021     -0.00000
     15       8.7117     -0.00000
     16       8.9189      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9949      1.00000
      2      -6.0685      1.00000
      3      -4.6650      1.00000
      4      -2.7756      1.00000
      5      -0.3610      1.00000
      6       1.7990      1.00000
      7       2.4490      1.00000
      8       3.2149      0.67425
      9       4.4220     -0.00000
     10       5.5138     -0.00000
     11       6.1319     -0.00000
     12       7.4655     -0.00000
     13       8.0982     -0.00000
     14       8.4034     -0.00000
     15       8.7114     -0.00000
     16       8.9184      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9949      1.00000
      2      -6.0685      1.00000
      3      -4.6650      1.00000
      4      -2.7756      1.00000
      5      -0.3610      1.00000
      6       1.7990      1.00000
      7       2.4490      1.00000
      8       3.2149      0.67421
      9       4.4220     -0.00000
     10       5.5138     -0.00000
     11       6.1319     -0.00000
     12       7.4656     -0.00000
     13       8.0996     -0.00000
     14       8.4029     -0.00000
     15       8.7145     -0.00000
     16       9.0749      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9949      1.00000
      2      -6.0685      1.00000
      3      -4.6650      1.00000
      4      -2.7756      1.00000
      5      -0.3610      1.00000
      6       1.7990      1.00000
      7       2.4490      1.00000
      8       3.2149      0.67420
      9       4.4220     -0.00000
     10       5.5138     -0.00000
     11       6.1319     -0.00000
     12       7.4656     -0.00000
     13       8.0980     -0.00000
     14       8.4021     -0.00000
     15       8.7104     -0.00000
     16       8.9184      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9949      1.00000
      2      -6.0685      1.00000
      3      -4.6650      1.00000
      4      -2.7756      1.00000
      5      -0.3610      1.00000
      6       1.7990      1.00000
      7       2.4490      1.00000
      8       3.2149      0.67421
      9       4.4220     -0.00000
     10       5.5138     -0.00000
     11       6.1319     -0.00000
     12       7.4656     -0.00000
     13       8.0980     -0.00000
     14       8.4022     -0.00000
     15       8.7103     -0.00000
     16       8.9185      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9949      1.00000
      2      -6.0685      1.00000
      3      -4.6650      1.00000
      4      -2.7756      1.00000
      5      -0.3610      1.00000
      6       1.7990      1.00000
      7       2.4490      1.00000
      8       3.2149      0.67425
      9       4.4220     -0.00000
     10       5.5138     -0.00000
     11       6.1319     -0.00000
     12       7.4656     -0.00000
     13       8.0983     -0.00000
     14       8.4025     -0.00000
     15       8.7102     -0.00000
     16       8.9227      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5722      1.00000
      2      -3.6502      1.00000
      3      -2.2642      1.00000
      4      -1.5532      1.00000
      5      -0.7800      1.00000
      6      -0.3619      1.00000
      7       0.8834      1.00000
      8       2.3089      1.00000
      9       2.8466      1.00673
     10       4.7196     -0.00000
     11       5.0906     -0.00000
     12       6.9050     -0.00000
     13       7.4674     -0.00000
     14       7.7791     -0.00000
     15       8.4210     -0.00000
     16       9.3421      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5722      1.00000
      2      -3.6502      1.00000
      3      -2.2642      1.00000
      4      -1.5532      1.00000
      5      -0.7800      1.00000
      6      -0.3619      1.00000
      7       0.8834      1.00000
      8       2.3089      1.00000
      9       2.8466      1.00673
     10       4.7196     -0.00000
     11       5.0906     -0.00000
     12       6.9050     -0.00000
     13       7.4674     -0.00000
     14       7.7793     -0.00000
     15       8.4211     -0.00000
     16       9.3775      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5722      1.00000
      2      -3.6502      1.00000
      3      -2.2642      1.00000
      4      -1.5532      1.00000
      5      -0.7800      1.00000
      6      -0.3619      1.00000
      7       0.8834      1.00000
      8       2.3089      1.00000
      9       2.8466      1.00673
     10       4.7196     -0.00000
     11       5.0906     -0.00000
     12       6.9050     -0.00000
     13       7.4674     -0.00000
     14       7.7791     -0.00000
     15       8.4261     -0.00000
     16       9.3692      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5722      1.00000
      2      -3.6502      1.00000
      3      -2.2642      1.00000
      4      -1.5532      1.00000
      5      -0.7800      1.00000
      6      -0.3619      1.00000
      7       0.8834      1.00000
      8       2.3089      1.00000
      9       2.8466      1.00673
     10       4.7196     -0.00000
     11       5.0906     -0.00000
     12       6.9050     -0.00000
     13       7.4675     -0.00000
     14       7.7792     -0.00000
     15       8.4214     -0.00000
     16       9.5050      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5722      1.00000
      2      -3.6502      1.00000
      3      -2.2642      1.00000
      4      -1.5532      1.00000
      5      -0.7800      1.00000
      6      -0.3619      1.00000
      7       0.8834      1.00000
      8       2.3089      1.00000
      9       2.8466      1.00673
     10       4.7196     -0.00000
     11       5.0906     -0.00000
     12       6.9050     -0.00000
     13       7.4674     -0.00000
     14       7.7791     -0.00000
     15       8.4212     -0.00000
     16       9.5013      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5722      1.00000
      2      -3.6502      1.00000
      3      -2.2642      1.00000
      4      -1.5532      1.00000
      5      -0.7800      1.00000
      6      -0.3619      1.00000
      7       0.8834      1.00000
      8       2.3089      1.00000
      9       2.8466      1.00673
     10       4.7196     -0.00000
     11       5.0906     -0.00000
     12       6.9050     -0.00000
     13       7.4674     -0.00000
     14       7.7791     -0.00000
     15       8.4213     -0.00000
     16       9.3230      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2963      1.00000
      2      -6.3701      1.00000
      3      -4.9675      1.00000
      4      -3.0756      1.00000
      5      -0.6372      1.00000
      6       1.9722      1.00000
      7       4.2558     -0.00000
      8       4.6607     -0.00000
      9       5.2903     -0.00000
     10       5.5527     -0.00000
     11       6.0950     -0.00000
     12       6.5821     -0.00000
     13       7.1171     -0.00000
     14       7.8533     -0.00000
     15       8.4195     -0.00000
     16       8.7522      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2963      1.00000
      2      -6.3701      1.00000
      3      -4.9675      1.00000
      4      -3.0756      1.00000
      5      -0.6372      1.00000
      6       1.9722      1.00000
      7       4.2558     -0.00000
      8       4.6607     -0.00000
      9       5.2903     -0.00000
     10       5.5527     -0.00000
     11       6.0950     -0.00000
     12       6.5821     -0.00000
     13       7.1171     -0.00000
     14       7.8641     -0.00000
     15       8.4188     -0.00000
     16       8.8594      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2963      1.00000
      2      -6.3701      1.00000
      3      -4.9675      1.00000
      4      -3.0756      1.00000
      5      -0.6372      1.00000
      6       1.9722      1.00000
      7       4.2558     -0.00000
      8       4.6607     -0.00000
      9       5.2903     -0.00000
     10       5.5527     -0.00000
     11       6.0950     -0.00000
     12       6.5821     -0.00000
     13       7.1171     -0.00000
     14       7.8512     -0.00000
     15       8.4220     -0.00000
     16       8.7013     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1754      1.00000
      2      -4.2515      1.00000
      3      -2.8551      1.00000
      4      -0.9953      1.00000
      5       0.7543      1.00000
      6       1.2126      1.00000
      7       2.0504      1.00000
      8       3.2195      0.65656
      9       3.6969     -0.00404
     10       4.2615     -0.00000
     11       4.6955     -0.00000
     12       5.1637     -0.00000
     13       6.2267     -0.00000
     14       7.2797     -0.00000
     15       7.6099     -0.00000
     16       7.9943     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1754      1.00000
      2      -4.2515      1.00000
      3      -2.8551      1.00000
      4      -0.9953      1.00000
      5       0.7543      1.00000
      6       1.2126      1.00000
      7       2.0504      1.00000
      8       3.2195      0.65659
      9       3.6969     -0.00404
     10       4.2615     -0.00000
     11       4.6955     -0.00000
     12       5.1637     -0.00000
     13       6.2267     -0.00000
     14       7.2796     -0.00000
     15       7.6088     -0.00000
     16       7.9752     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1754      1.00000
      2      -4.2515      1.00000
      3      -2.8551      1.00000
      4      -0.9953      1.00000
      5       0.7543      1.00000
      6       1.2126      1.00000
      7       2.0504      1.00000
      8       3.2195      0.65656
      9       3.6969     -0.00404
     10       4.2615     -0.00000
     11       4.6955     -0.00000
     12       5.1637     -0.00000
     13       6.2267     -0.00000
     14       7.2797     -0.00000
     15       7.6088     -0.00000
     16       7.9755     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1754      1.00000
      2      -4.2515      1.00000
      3      -2.8551      1.00000
      4      -0.9953      1.00000
      5       0.7543      1.00000
      6       1.2126      1.00000
      7       2.0504      1.00000
      8       3.2195      0.65655
      9       3.6969     -0.00404
     10       4.2615     -0.00000
     11       4.6955     -0.00000
     12       5.1637     -0.00000
     13       6.2267     -0.00000
     14       7.2796     -0.00000
     15       7.6092     -0.00000
     16       7.9752     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1754      1.00000
      2      -4.2515      1.00000
      3      -2.8551      1.00000
      4      -0.9953      1.00000
      5       0.7543      1.00000
      6       1.2126      1.00000
      7       2.0504      1.00000
      8       3.2195      0.65657
      9       3.6969     -0.00404
     10       4.2615     -0.00000
     11       4.6955     -0.00000
     12       5.1637     -0.00000
     13       6.2267     -0.00000
     14       7.2797     -0.00000
     15       7.6088     -0.00000
     16       7.9752     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1754      1.00000
      2      -4.2515      1.00000
      3      -2.8551      1.00000
      4      -0.9953      1.00000
      5       0.7543      1.00000
      6       1.2126      1.00000
      7       2.0504      1.00000
      8       3.2195      0.65659
      9       3.6969     -0.00404
     10       4.2615     -0.00000
     11       4.6955     -0.00000
     12       5.1637     -0.00000
     13       6.2267     -0.00000
     14       7.2796     -0.00000
     15       7.6098     -0.00000
     16       7.9753     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4640      1.00000
      2      -2.4263      1.00000
      3      -1.5488      1.00000
      4      -1.5362      1.00000
      5      -0.4155      1.00000
      6      -0.0089      1.00000
      7       1.5187      1.00000
      8       2.2099      1.00000
      9       3.3399      0.18479
     10       3.6824     -0.00518
     11       4.4265     -0.00000
     12       5.1198     -0.00000
     13       6.0747     -0.00000
     14       6.6786     -0.00000
     15       6.9383     -0.00000
     16       7.6641     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4640      1.00000
      2      -2.4263      1.00000
      3      -1.5488      1.00000
      4      -1.5362      1.00000
      5      -0.4155      1.00000
      6      -0.0089      1.00000
      7       1.5187      1.00000
      8       2.2099      1.00000
      9       3.3399      0.18480
     10       3.6824     -0.00518
     11       4.4265     -0.00000
     12       5.1198     -0.00000
     13       6.0747     -0.00000
     14       6.6786     -0.00000
     15       6.9383     -0.00000
     16       7.6641     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4640      1.00000
      2      -2.4263      1.00000
      3      -1.5488      1.00000
      4      -1.5362      1.00000
      5      -0.4155      1.00000
      6      -0.0089      1.00000
      7       1.5187      1.00000
      8       2.2099      1.00000
      9       3.3399      0.18479
     10       3.6824     -0.00518
     11       4.4265     -0.00000
     12       5.1198     -0.00000
     13       6.0747     -0.00000
     14       6.6786     -0.00000
     15       6.9383     -0.00000
     16       7.6642     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7422      1.00000
      2      -1.8344      1.00000
      3      -0.4929      1.00000
      4       0.2352      1.00000
      5       0.2860      1.00000
      6       0.9000      1.00000
      7       1.0948      1.00000
      8       1.3934      1.00000
      9       2.5381      1.00000
     10       2.5510      1.00000
     11       4.4368     -0.00000
     12       4.4498     -0.00000
     13       5.0699     -0.00000
     14       6.4664     -0.00000
     15       6.9848     -0.00000
     16       7.0074     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7422      1.00000
      2      -1.8344      1.00000
      3      -0.4929      1.00000
      4       0.2352      1.00000
      5       0.2860      1.00000
      6       0.9000      1.00000
      7       1.0948      1.00000
      8       1.3934      1.00000
      9       2.5381      1.00000
     10       2.5510      1.00000
     11       4.4368     -0.00000
     12       4.4498     -0.00000
     13       5.0699     -0.00000
     14       6.4663     -0.00000
     15       6.9847     -0.00000
     16       7.0073     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7422      1.00000
      2      -1.8344      1.00000
      3      -0.4929      1.00000
      4       0.2352      1.00000
      5       0.2860      1.00000
      6       0.9000      1.00000
      7       1.0948      1.00000
      8       1.3934      1.00000
      9       2.5381      1.00000
     10       2.5510      1.00000
     11       4.4368     -0.00000
     12       4.4498     -0.00000
     13       5.0699     -0.00000
     14       6.4663     -0.00000
     15       6.9846     -0.00000
     16       7.0073     -0.00000
 Fermi energy:         3.2561810129

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9093      1.00000
      2      -9.9866      1.00000
      3      -8.5960      1.00000
      4      -6.7227      1.00000
      5      -4.3137      1.00000
      6      -1.5557      1.00000
      7       1.6422      1.00000
      8       4.6471     -0.00000
      9       5.3949     -0.00000
     10       7.9235     -0.00000
     11       7.9947     -0.00000
     12      11.8920      0.00000
     13      12.1918      0.00000
     14      16.0568      0.00000
     15      16.1903      0.00000
     16      16.8743      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6089      1.00000
      2      -9.6858      1.00000
      3      -8.2939      1.00000
      4      -6.4180      1.00000
      5      -4.0021      1.00000
      6      -1.2514      1.00000
      7       1.9509      1.00000
      8       4.9104     -0.00000
      9       5.6461     -0.00000
     10       8.1645     -0.00000
     11       8.2315     -0.00000
     12      12.0204      0.00000
     13      12.2886      0.00000
     14      12.4727      0.00000
     15      13.2414      0.00000
     16      14.1490      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6089      1.00000
      2      -9.6858      1.00000
      3      -8.2939      1.00000
      4      -6.4180      1.00000
      5      -4.0021      1.00000
      6      -1.2514      1.00000
      7       1.9509      1.00000
      8       4.9104     -0.00000
      9       5.6461     -0.00000
     10       8.1645     -0.00000
     11       8.2315     -0.00000
     12      12.0205      0.00000
     13      12.2885      0.00000
     14      12.4727      0.00000
     15      13.2406      0.00000
     16      14.0042      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6089      1.00000
      2      -9.6858      1.00000
      3      -8.2939      1.00000
      4      -6.4180      1.00000
      5      -4.0021      1.00000
      6      -1.2514      1.00000
      7       1.9509      1.00000
      8       4.9104     -0.00000
      9       5.6461     -0.00000
     10       8.1645     -0.00000
     11       8.2315     -0.00000
     12      12.0204      0.00000
     13      12.2886      0.00000
     14      12.4728      0.00000
     15      13.2427      0.00000
     16      14.1351      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.7072      1.00000
      2      -8.7831      1.00000
      3      -7.3874      1.00000
      4      -5.5045      1.00000
      5      -3.0705      1.00000
      6      -0.3424      1.00000
      7       2.8423      1.00630
      8       5.6482     -0.00000
      9       6.3832     -0.00000
     10       7.9908     -0.00000
     11       8.7456      0.00000
     12       8.9145      0.00000
     13       9.3301      0.00000
     14      10.0663      0.00000
     15      11.8575      0.00000
     16      12.6148      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7072      1.00000
      2      -8.7831      1.00000
      3      -7.3874      1.00000
      4      -5.5045      1.00000
      5      -3.0705      1.00000
      6      -0.3424      1.00000
      7       2.8423      1.00630
      8       5.6482     -0.00000
      9       6.3832     -0.00000
     10       7.9908     -0.00000
     11       8.7456      0.00000
     12       8.9145      0.00000
     13       9.3301      0.00000
     14      10.0663      0.00000
     15      11.5882      0.00000
     16      12.7234      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7072      1.00000
      2      -8.7831      1.00000
      3      -7.3874      1.00000
      4      -5.5045      1.00000
      5      -3.0705      1.00000
      6      -0.3424      1.00000
      7       2.8423      1.00630
      8       5.6482     -0.00000
      9       6.3832     -0.00000
     10       7.9908     -0.00000
     11       8.7456      0.00000
     12       8.9145      0.00000
     13       9.3301      0.00000
     14      10.0663      0.00000
     15      11.5901      0.00000
     16      12.4543      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.2023      1.00000
      2      -7.2765      1.00000
      3      -5.8752      1.00000
      4      -3.9845      1.00000
      5      -1.5384      1.00000
      6       1.1235      1.00000
      7       3.5521     -0.02890
      8       4.4257     -0.00000
      9       5.0201     -0.00000
     10       6.0742     -0.00000
     11       7.1051     -0.00000
     12       7.6716     -0.00000
     13       7.8369     -0.00000
     14       9.7741      0.00000
     15      10.1288      0.00000
     16      10.3777      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2023      1.00000
      2      -7.2765      1.00000
      3      -5.8752      1.00000
      4      -3.9845      1.00000
      5      -1.5384      1.00000
      6       1.1235      1.00000
      7       3.5521     -0.02890
      8       4.4257     -0.00000
      9       5.0201     -0.00000
     10       6.0742     -0.00000
     11       7.1051     -0.00000
     12       7.6716     -0.00000
     13       7.8369     -0.00000
     14       9.7741      0.00000
     15      10.1288      0.00000
     16      10.3775      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2023      1.00000
      2      -7.2765      1.00000
      3      -5.8752      1.00000
      4      -3.9845      1.00000
      5      -1.5384      1.00000
      6       1.1235      1.00000
      7       3.5521     -0.02890
      8       4.4257     -0.00000
      9       5.0201     -0.00000
     10       6.0742     -0.00000
     11       7.1051     -0.00000
     12       7.6716     -0.00000
     13       7.8369     -0.00000
     14       9.7742      0.00000
     15      10.1289      0.00000
     16      10.3782      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0886      1.00000
      2      -5.1622      1.00000
      3      -3.7594      1.00000
      4      -1.8880      1.00000
      5      -0.1405      1.00000
      6       0.3481      1.00000
      7       1.2029      1.00000
      8       2.4579      1.00000
      9       3.4016      0.03200
     10       4.2161     -0.00000
     11       6.2543     -0.00000
     12       6.5911     -0.00000
     13       8.6174     -0.00000
     14       9.0362      0.00000
     15       9.4039      0.00000
     16      10.6651      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0886      1.00000
      2      -5.1622      1.00000
      3      -3.7594      1.00000
      4      -1.8880      1.00000
      5      -0.1405      1.00000
      6       0.3481      1.00000
      7       1.2029      1.00000
      8       2.4579      1.00000
      9       3.4016      0.03200
     10       4.2161     -0.00000
     11       6.2543     -0.00000
     12       6.5911     -0.00000
     13       8.6175     -0.00000
     14       9.0363      0.00000
     15       9.4038      0.00000
     16      10.7362      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0886      1.00000
      2      -5.1622      1.00000
      3      -3.7594      1.00000
      4      -1.8880      1.00000
      5      -0.1405      1.00000
      6       0.3481      1.00000
      7       1.2029      1.00000
      8       2.4579      1.00000
      9       3.4016      0.03200
     10       4.2161     -0.00000
     11       6.2543     -0.00000
     12       6.5911     -0.00000
     13       8.6175     -0.00000
     14       9.0361      0.00000
     15       9.4037      0.00000
     16      10.6119      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3797      1.00000
      2      -3.3463      1.00000
      3      -2.4586      1.00000
      4      -2.4448      1.00000
      5      -1.2987      1.00000
      6      -0.8911      1.00000
      7       0.6603      1.00000
      8       1.3740      1.00000
      9       3.4073      0.02244
     10       3.5162     -0.03474
     11       5.7083     -0.00000
     12       6.0411     -0.00000
     13       8.4136     -0.00000
     14       8.8798      0.00000
     15      10.5007      0.00000
     16      11.3646      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3797      1.00000
      2      -3.3463      1.00000
      3      -2.4586      1.00000
      4      -2.4448      1.00000
      5      -1.2987      1.00000
      6      -0.8911      1.00000
      7       0.6603      1.00000
      8       1.3740      1.00000
      9       3.4073      0.02244
     10       3.5162     -0.03474
     11       5.7082     -0.00000
     12       6.0411     -0.00000
     13       8.4136     -0.00000
     14       8.8798      0.00000
     15      10.3899      0.00000
     16      10.6065      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3797      1.00000
      2      -3.3463      1.00000
      3      -2.4586      1.00000
      4      -2.4448      1.00000
      5      -1.2987      1.00000
      6      -0.8911      1.00000
      7       0.6603      1.00000
      8       1.3740      1.00000
      9       3.4073      0.02244
     10       3.5162     -0.03474
     11       5.7083     -0.00000
     12       6.0411     -0.00000
     13       8.4136     -0.00000
     14       8.8794      0.00000
     15      10.5229      0.00000
     16      10.7348      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0078      1.00000
      2      -9.0841      1.00000
      3      -7.6896      1.00000
      4      -5.8089      1.00000
      5      -3.3805      1.00000
      6      -0.6444      1.00000
      7       2.5528      1.00000
      8       5.4210     -0.00000
      9       6.1437     -0.00000
     10       8.6108     -0.00000
     11       8.6383     -0.00000
     12      10.4690      0.00000
     13      10.5204      0.00000
     14      11.0120      0.00000
     15      11.1726      0.00000
     16      12.0706      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0078      1.00000
      2      -9.0841      1.00000
      3      -7.6896      1.00000
      4      -5.8089      1.00000
      5      -3.3805      1.00000
      6      -0.6444      1.00000
      7       2.5528      1.00000
      8       5.4210     -0.00000
      9       6.1437     -0.00000
     10       8.6108     -0.00000
     11       8.6383     -0.00000
     12      10.4704      0.00000
     13      10.5200      0.00000
     14      11.0125      0.00000
     15      11.1751      0.00000
     16      12.0902      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0078      1.00000
      2      -9.0841      1.00000
      3      -7.6896      1.00000
      4      -5.8089      1.00000
      5      -3.3805      1.00000
      6      -0.6444      1.00000
      7       2.5528      1.00000
      8       5.4210     -0.00000
      9       6.1437     -0.00000
     10       8.6108     -0.00000
     11       8.6383     -0.00000
     12      10.4692      0.00000
     13      10.5202      0.00000
     14      11.0118      0.00000
     15      11.1714      0.00000
     16      12.1631      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8045      1.00000
      2      -7.8794      1.00000
      3      -6.4803      1.00000
      4      -4.5918      1.00000
      5      -2.1463      1.00000
      6       0.5538      1.00000
      7       3.6546     -0.00826
      8       5.8482     -0.00000
      9       6.7075     -0.00000
     10       7.0382     -0.00000
     11       7.2134     -0.00000
     12       8.2148     -0.00000
     13       8.7877      0.00000
     14       9.3818      0.00000
     15       9.8036      0.00000
     16       9.9685      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8045      1.00000
      2      -7.8794      1.00000
      3      -6.4803      1.00000
      4      -4.5918      1.00000
      5      -2.1463      1.00000
      6       0.5538      1.00000
      7       3.6546     -0.00826
      8       5.8482     -0.00000
      9       6.7075     -0.00000
     10       7.0383     -0.00000
     11       7.2134     -0.00000
     12       8.2149     -0.00000
     13       8.7885      0.00000
     14       9.3918      0.00000
     15       9.8046      0.00000
     16       9.9690      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8045      1.00000
      2      -7.8794      1.00000
      3      -6.4803      1.00000
      4      -4.5918      1.00000
      5      -2.1463      1.00000
      6       0.5538      1.00000
      7       3.6546     -0.00826
      8       5.8482     -0.00000
      9       6.7075     -0.00000
     10       7.0382     -0.00000
     11       7.2134     -0.00000
     12       8.2148     -0.00000
     13       8.7873      0.00000
     14       9.4064      0.00000
     15       9.8048      0.00000
     16       9.9679      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8045      1.00000
      2      -7.8794      1.00000
      3      -6.4803      1.00000
      4      -4.5918      1.00000
      5      -2.1463      1.00000
      6       0.5538      1.00000
      7       3.6546     -0.00826
      8       5.8482     -0.00000
      9       6.7075     -0.00000
     10       7.0382     -0.00000
     11       7.2134     -0.00000
     12       8.2149     -0.00000
     13       8.7925      0.00000
     14       9.3892      0.00000
     15       9.8033      0.00000
     16       9.9743      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8045      1.00000
      2      -7.8794      1.00000
      3      -6.4803      1.00000
      4      -4.5918      1.00000
      5      -2.1463      1.00000
      6       0.5538      1.00000
      7       3.6546     -0.00826
      8       5.8482     -0.00000
      9       6.7075     -0.00000
     10       7.0382     -0.00000
     11       7.2134     -0.00000
     12       8.2148     -0.00000
     13       8.7878      0.00000
     14       9.3810      0.00000
     15       9.7966      0.00000
     16       9.9705      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8045      1.00000
      2      -7.8794      1.00000
      3      -6.4803      1.00000
      4      -4.5918      1.00000
      5      -2.1463      1.00000
      6       0.5538      1.00000
      7       3.6546     -0.00826
      8       5.8482     -0.00000
      9       6.7075     -0.00000
     10       7.0383     -0.00000
     11       7.2134     -0.00000
     12       8.2148     -0.00000
     13       8.7877      0.00000
     14       9.3913      0.00000
     15       9.8111      0.00000
     16       9.9646      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9949      1.00000
      2      -6.0685      1.00000
      3      -4.6650      1.00000
      4      -2.7756      1.00000
      5      -0.3610      1.00000
      6       1.7990      1.00000
      7       2.4490      1.00000
      8       3.2149      0.67426
      9       4.4220     -0.00000
     10       5.5138     -0.00000
     11       6.1319     -0.00000
     12       7.4656     -0.00000
     13       8.0980     -0.00000
     14       8.4021     -0.00000
     15       8.7111     -0.00000
     16       8.9179      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9949      1.00000
      2      -6.0685      1.00000
      3      -4.6650      1.00000
      4      -2.7756      1.00000
      5      -0.3610      1.00000
      6       1.7990      1.00000
      7       2.4490      1.00000
      8       3.2149      0.67422
      9       4.4220     -0.00000
     10       5.5138     -0.00000
     11       6.1319     -0.00000
     12       7.4656     -0.00000
     13       8.0980     -0.00000
     14       8.4019     -0.00000
     15       8.7116     -0.00000
     16       8.9190      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9949      1.00000
      2      -6.0685      1.00000
      3      -4.6650      1.00000
      4      -2.7756      1.00000
      5      -0.3610      1.00000
      6       1.7990      1.00000
      7       2.4490      1.00000
      8       3.2149      0.67425
      9       4.4220     -0.00000
     10       5.5138     -0.00000
     11       6.1319     -0.00000
     12       7.4656     -0.00000
     13       8.0980     -0.00000
     14       8.4032     -0.00000
     15       8.7109     -0.00000
     16       8.9198      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9949      1.00000
      2      -6.0685      1.00000
      3      -4.6650      1.00000
      4      -2.7756      1.00000
      5      -0.3610      1.00000
      6       1.7990      1.00000
      7       2.4490      1.00000
      8       3.2149      0.67426
      9       4.4220     -0.00000
     10       5.5138     -0.00000
     11       6.1319     -0.00000
     12       7.4656     -0.00000
     13       8.0980     -0.00000
     14       8.4024     -0.00000
     15       8.7107     -0.00000
     16       8.9197      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9949      1.00000
      2      -6.0685      1.00000
      3      -4.6650      1.00000
      4      -2.7756      1.00000
      5      -0.3610      1.00000
      6       1.7990      1.00000
      7       2.4490      1.00000
      8       3.2149      0.67425
      9       4.4220     -0.00000
     10       5.5138     -0.00000
     11       6.1319     -0.00000
     12       7.4656     -0.00000
     13       8.0986     -0.00000
     14       8.4022     -0.00000
     15       8.7102     -0.00000
     16       8.9183      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9949      1.00000
      2      -6.0685      1.00000
      3      -4.6650      1.00000
      4      -2.7756      1.00000
      5      -0.3610      1.00000
      6       1.7990      1.00000
      7       2.4490      1.00000
      8       3.2149      0.67422
      9       4.4220     -0.00000
     10       5.5138     -0.00000
     11       6.1319     -0.00000
     12       7.4656     -0.00000
     13       8.0986     -0.00000
     14       8.4031     -0.00000
     15       8.7119     -0.00000
     16       8.9384      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5722      1.00000
      2      -3.6502      1.00000
      3      -2.2642      1.00000
      4      -1.5532      1.00000
      5      -0.7800      1.00000
      6      -0.3619      1.00000
      7       0.8834      1.00000
      8       2.3089      1.00000
      9       2.8466      1.00673
     10       4.7196     -0.00000
     11       5.0906     -0.00000
     12       6.9050     -0.00000
     13       7.4674     -0.00000
     14       7.7791     -0.00000
     15       8.4211     -0.00000
     16       9.3445      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5722      1.00000
      2      -3.6502      1.00000
      3      -2.2642      1.00000
      4      -1.5531      1.00000
      5      -0.7800      1.00000
      6      -0.3619      1.00000
      7       0.8834      1.00000
      8       2.3089      1.00000
      9       2.8466      1.00673
     10       4.7196     -0.00000
     11       5.0906     -0.00000
     12       6.9050     -0.00000
     13       7.4674     -0.00000
     14       7.7791     -0.00000
     15       8.4211     -0.00000
     16       9.3883      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5722      1.00000
      2      -3.6502      1.00000
      3      -2.2642      1.00000
      4      -1.5532      1.00000
      5      -0.7800      1.00000
      6      -0.3619      1.00000
      7       0.8834      1.00000
      8       2.3089      1.00000
      9       2.8466      1.00673
     10       4.7196     -0.00000
     11       5.0906     -0.00000
     12       6.9050     -0.00000
     13       7.4674     -0.00000
     14       7.7791     -0.00000
     15       8.4215     -0.00000
     16       9.3859      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5722      1.00000
      2      -3.6502      1.00000
      3      -2.2642      1.00000
      4      -1.5532      1.00000
      5      -0.7800      1.00000
      6      -0.3619      1.00000
      7       0.8834      1.00000
      8       2.3089      1.00000
      9       2.8466      1.00673
     10       4.7196     -0.00000
     11       5.0906     -0.00000
     12       6.9050     -0.00000
     13       7.4674     -0.00000
     14       7.7791     -0.00000
     15       8.4214     -0.00000
     16       9.3225      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5722      1.00000
      2      -3.6502      1.00000
      3      -2.2642      1.00000
      4      -1.5532      1.00000
      5      -0.7800      1.00000
      6      -0.3619      1.00000
      7       0.8834      1.00000
      8       2.3089      1.00000
      9       2.8466      1.00673
     10       4.7196     -0.00000
     11       5.0906     -0.00000
     12       6.9050     -0.00000
     13       7.4674     -0.00000
     14       7.7791     -0.00000
     15       8.4213     -0.00000
     16       9.3207      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5722      1.00000
      2      -3.6502      1.00000
      3      -2.2642      1.00000
      4      -1.5532      1.00000
      5      -0.7800      1.00000
      6      -0.3619      1.00000
      7       0.8834      1.00000
      8       2.3089      1.00000
      9       2.8466      1.00673
     10       4.7196     -0.00000
     11       5.0906     -0.00000
     12       6.9050     -0.00000
     13       7.4674     -0.00000
     14       7.7791     -0.00000
     15       8.4222     -0.00000
     16       9.3561      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2963      1.00000
      2      -6.3701      1.00000
      3      -4.9675      1.00000
      4      -3.0756      1.00000
      5      -0.6372      1.00000
      6       1.9722      1.00000
      7       4.2558     -0.00000
      8       4.6607     -0.00000
      9       5.2903     -0.00000
     10       5.5527     -0.00000
     11       6.0950     -0.00000
     12       6.5821     -0.00000
     13       7.1171     -0.00000
     14       7.8590     -0.00000
     15       8.4207     -0.00000
     16       8.8652      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2963      1.00000
      2      -6.3701      1.00000
      3      -4.9675      1.00000
      4      -3.0756      1.00000
      5      -0.6372      1.00000
      6       1.9722      1.00000
      7       4.2558     -0.00000
      8       4.6607     -0.00000
      9       5.2903     -0.00000
     10       5.5527     -0.00000
     11       6.0950     -0.00000
     12       6.5821     -0.00000
     13       7.1171     -0.00000
     14       7.8543     -0.00000
     15       8.4193     -0.00000
     16       8.7477      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2963      1.00000
      2      -6.3701      1.00000
      3      -4.9675      1.00000
      4      -3.0756      1.00000
      5      -0.6372      1.00000
      6       1.9722      1.00000
      7       4.2558     -0.00000
      8       4.6607     -0.00000
      9       5.2903     -0.00000
     10       5.5527     -0.00000
     11       6.0950     -0.00000
     12       6.5821     -0.00000
     13       7.1171     -0.00000
     14       7.8566     -0.00000
     15       8.4186     -0.00000
     16       8.8974      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1754      1.00000
      2      -4.2515      1.00000
      3      -2.8551      1.00000
      4      -0.9953      1.00000
      5       0.7543      1.00000
      6       1.2126      1.00000
      7       2.0504      1.00000
      8       3.2195      0.65659
      9       3.6969     -0.00404
     10       4.2615     -0.00000
     11       4.6955     -0.00000
     12       5.1637     -0.00000
     13       6.2267     -0.00000
     14       7.2796     -0.00000
     15       7.6089     -0.00000
     16       7.9753     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1754      1.00000
      2      -4.2515      1.00000
      3      -2.8551      1.00000
      4      -0.9953      1.00000
      5       0.7543      1.00000
      6       1.2126      1.00000
      7       2.0504      1.00000
      8       3.2195      0.65655
      9       3.6969     -0.00404
     10       4.2615     -0.00000
     11       4.6955     -0.00000
     12       5.1637     -0.00000
     13       6.2267     -0.00000
     14       7.2796     -0.00000
     15       7.6093     -0.00000
     16       7.9757     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1754      1.00000
      2      -4.2515      1.00000
      3      -2.8551      1.00000
      4      -0.9953      1.00000
      5       0.7543      1.00000
      6       1.2126      1.00000
      7       2.0504      1.00000
      8       3.2195      0.65657
      9       3.6969     -0.00404
     10       4.2615     -0.00000
     11       4.6955     -0.00000
     12       5.1637     -0.00000
     13       6.2267     -0.00000
     14       7.2796     -0.00000
     15       7.6089     -0.00000
     16       7.9753     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1754      1.00000
      2      -4.2515      1.00000
      3      -2.8551      1.00000
      4      -0.9953      1.00000
      5       0.7543      1.00000
      6       1.2126      1.00000
      7       2.0504      1.00000
      8       3.2195      0.65658
      9       3.6969     -0.00404
     10       4.2615     -0.00000
     11       4.6955     -0.00000
     12       5.1637     -0.00000
     13       6.2267     -0.00000
     14       7.2797     -0.00000
     15       7.6088     -0.00000
     16       7.9754     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1754      1.00000
      2      -4.2515      1.00000
      3      -2.8551      1.00000
      4      -0.9953      1.00000
      5       0.7543      1.00000
      6       1.2126      1.00000
      7       2.0504      1.00000
      8       3.2195      0.65657
      9       3.6969     -0.00404
     10       4.2615     -0.00000
     11       4.6955     -0.00000
     12       5.1637     -0.00000
     13       6.2267     -0.00000
     14       7.2796     -0.00000
     15       7.6088     -0.00000
     16       7.9752     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1754      1.00000
      2      -4.2515      1.00000
      3      -2.8551      1.00000
      4      -0.9953      1.00000
      5       0.7543      1.00000
      6       1.2126      1.00000
      7       2.0504      1.00000
      8       3.2195      0.65656
      9       3.6969     -0.00404
     10       4.2615     -0.00000
     11       4.6955     -0.00000
     12       5.1637     -0.00000
     13       6.2267     -0.00000
     14       7.2797     -0.00000
     15       7.6088     -0.00000
     16       7.9755     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4640      1.00000
      2      -2.4263      1.00000
      3      -1.5488      1.00000
      4      -1.5362      1.00000
      5      -0.4155      1.00000
      6      -0.0089      1.00000
      7       1.5187      1.00000
      8       2.2099      1.00000
      9       3.3399      0.18478
     10       3.6824     -0.00518
     11       4.4265     -0.00000
     12       5.1198     -0.00000
     13       6.0747     -0.00000
     14       6.6786     -0.00000
     15       6.9383     -0.00000
     16       7.6643     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4640      1.00000
      2      -2.4263      1.00000
      3      -1.5488      1.00000
      4      -1.5362      1.00000
      5      -0.4155      1.00000
      6      -0.0089      1.00000
      7       1.5187      1.00000
      8       2.2099      1.00000
      9       3.3399      0.18478
     10       3.6824     -0.00518
     11       4.4265     -0.00000
     12       5.1198     -0.00000
     13       6.0747     -0.00000
     14       6.6786     -0.00000
     15       6.9383     -0.00000
     16       7.6647     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4640      1.00000
      2      -2.4263      1.00000
      3      -1.5488      1.00000
      4      -1.5362      1.00000
      5      -0.4155      1.00000
      6      -0.0089      1.00000
      7       1.5187      1.00000
      8       2.2099      1.00000
      9       3.3399      0.18478
     10       3.6824     -0.00518
     11       4.4265     -0.00000
     12       5.1198     -0.00000
     13       6.0747     -0.00000
     14       6.6786     -0.00000
     15       6.9383     -0.00000
     16       7.6641     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7422      1.00000
      2      -1.8344      1.00000
      3      -0.4929      1.00000
      4       0.2352      1.00000
      5       0.2860      1.00000
      6       0.9000      1.00000
      7       1.0948      1.00000
      8       1.3934      1.00000
      9       2.5381      1.00000
     10       2.5510      1.00000
     11       4.4368     -0.00000
     12       4.4498     -0.00000
     13       5.0699     -0.00000
     14       6.4663     -0.00000
     15       6.9847     -0.00000
     16       7.0073     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7422      1.00000
      2      -1.8344      1.00000
      3      -0.4929      1.00000
      4       0.2352      1.00000
      5       0.2860      1.00000
      6       0.9000      1.00000
      7       1.0948      1.00000
      8       1.3934      1.00000
      9       2.5381      1.00000
     10       2.5510      1.00000
     11       4.4368     -0.00000
     12       4.4498     -0.00000
     13       5.0699     -0.00000
     14       6.4663     -0.00000
     15       6.9847     -0.00000
     16       7.0073     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7422      1.00000
      2      -1.8344      1.00000
      3      -0.4929      1.00000
      4       0.2352      1.00000
      5       0.2860      1.00000
      6       0.9000      1.00000
      7       1.0948      1.00000
      8       1.3934      1.00000
      9       2.5381      1.00000
     10       2.5510      1.00000
     11       4.4368     -0.00000
     12       4.4498     -0.00000
     13       5.0699     -0.00000
     14       6.4663     -0.00000
     15       6.9846     -0.00000
     16       7.0073     -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
  8.062  13.762  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.762  23.486  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.470  -0.000  -0.000  15.768  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.062  13.762   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.762  23.486   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.470  -0.000  -0.000  15.768  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.557 -62.779   0.000  -0.029  -0.000  -0.000  -0.030   0.000
-62.779  33.527  -0.000   0.007   0.000   0.000   0.018  -0.000
  0.000  -0.000   2.102   0.000  -0.000  -0.326  -0.000   0.000
 -0.029   0.007   0.000   1.642   0.000  -0.000  -0.253  -0.000
 -0.000   0.000  -0.000   0.000   2.102   0.000  -0.000  -0.326
 -0.000   0.000  -0.326  -0.000   0.000   0.051   0.000  -0.000
 -0.030   0.018  -0.000  -0.253  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.326  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    201.8132: real time    203.2516
    FORNL :  cpu time      0.4506: real time      0.4561
    FORCOR:  cpu time      1.9674: real time      1.9787
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.773E-05 -.727E-05 0.183E+03   0.439E-13 0.276E-13 -.181E+03   0.794E-05 0.812E-05 -.131E+01
   -.225E-05 -.736E-06 0.909E+02   -.348E-14 0.148E-14 -.910E+02   0.278E-05 0.189E-05 0.154E+00
   -.266E-05 -.430E-05 -.390E+00   -.140E-12 -.846E-13 0.386E+00   0.260E-05 0.496E-05 0.665E-02
   0.382E-05 -.116E-04 -.916E+02   0.135E-12 0.850E-13 0.917E+02   -.487E-05 0.102E-04 -.509E-02
   -.505E-05 -.552E-06 -.181E+03   -.453E-13 -.264E-13 0.180E+03   0.507E-05 0.255E-05 0.116E+01
 -----------------------------------------------------------------------------------------------
   -.155E-04 -.263E-04 -.162E-01   -.971E-14 0.313E-14 0.000E+00   0.135E-04 0.277E-04 0.112E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000      0.000000     -0.133319
      0.00000      0.00000      2.33311         0.000000      0.000000      0.043516
      1.42873      0.82488      4.66523        -0.000001     -0.000000      0.003233
      2.85746      1.64976      6.99764        -0.000000     -0.000002      0.042326
      0.00000      0.00000      9.36260         0.000000      0.000002      0.044243
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000002     -0.004689


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89648490 eV

  energy  without entropy=      -13.88762808  energy(sigma->0) =      -13.89353262
 
 d Force = 0.5100340E-03[ 0.442E-03, 0.579E-03]  d Energy = 0.5173088E-03-0.727E-05
 d Force = 0.1668510E+01[ 0.167E+01, 0.167E+01]  d Ewald  = 0.1668510E+01-0.134E-06


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


    POTLOK:  cpu time      1.9653: real time      1.9768


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.181E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.6900
 eigenvalue spectrum of G is  5.6900


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


    WAVPRE:  cpu time      0.0060: real time      0.0428
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0691: real time      0.0694
    POTLOK:  cpu time      1.9637: real time      1.9758
    EDDIAG:  cpu time    278.4848: real time    280.8142
    CHARGE:  cpu time      0.2028: real time      0.2045
 writing wavefunctions
     LOOP+:  cpu time   3568.7082: real time   3598.6860


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


    POTLOK:  cpu time      0.7606: real time      0.7663
    SETDIJ:  cpu time      1.2349: real time      1.2403
    TRIAL :  cpu time    279.0424: real time    281.4151
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2032: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time    281.2522: real time    283.6382

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6126180E-03  (-0.5862612E-03)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0023726 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.76594644
  -Hartree energ DENC   =      -698.25457525
  -exchange      EXHF   =        33.25518135
  -V(xc)+E(xc)   XCENC  =       -83.54944235
  PAW double counting   =    102820.75494570  -102719.80096890
  entropy T*S    EENTRO =        -0.00896596
  eigenvalues    EBANDS =       -34.63937024
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89586590 eV

  energy without entropy =      -13.88689995  energy(sigma->0) =      -13.89287725
  exchange ACFDT corr.  =        -0.00939675  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7215: real time      0.7273
    SETDIJ:  cpu time      1.2351: real time      1.2407
    TRIAL :  cpu time    278.7807: real time    281.1445
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2034: real time      0.2050
    --------------------------------------------
      LOOP:  cpu time    280.9443: real time    283.3211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4267540E-03  (-0.3932892E-03)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0023721 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.76594644
  -Hartree energ DENC   =      -697.86957049
  -exchange      EXHF   =        33.25318710
  -V(xc)+E(xc)   XCENC  =       -83.55016432
  PAW double counting   =    102821.49199862  -102720.53800401
  entropy T*S    EENTRO =        -0.00899203
  eigenvalues    EBANDS =       -35.02210428
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89629266 eV

  energy without entropy =      -13.88730063  energy(sigma->0) =      -13.89329531
  exchange ACFDT corr.  =        -0.00939537  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7280
    SETDIJ:  cpu time      1.2358: real time      1.2412
    TRIAL :  cpu time    278.3334: real time    280.6931
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2031: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time    280.4980: real time    282.8704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2832533E-03  (-0.2278993E-03)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0023717 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.76594644
  -Hartree energ DENC   =      -697.68778463
  -exchange      EXHF   =        33.25156123
  -V(xc)+E(xc)   XCENC  =       -83.55073785
  PAW double counting   =    102821.43869638  -102720.48469117
  entropy T*S    EENTRO =        -0.00902892
  eigenvalues    EBANDS =       -35.20195852
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89657591 eV

  energy without entropy =      -13.88754699  energy(sigma->0) =      -13.89356627
  exchange ACFDT corr.  =        -0.00940467  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7280
    SETDIJ:  cpu time      1.2369: real time      1.2424
    TRIAL :  cpu time    278.2821: real time    280.6573
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2032: real time      0.2051
    --------------------------------------------
      LOOP:  cpu time    280.4479: real time    282.8362

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1567228E-03  (-0.1055474E-03)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0023747 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.76594644
  -Hartree energ DENC   =      -697.76564869
  -exchange      EXHF   =        33.25106626
  -V(xc)+E(xc)   XCENC  =       -83.55090543
  PAW double counting   =    102822.38876584  -102721.43483869
  entropy T*S    EENTRO =        -0.00904280
  eigenvalues    EBANDS =       -35.12347369
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89673263 eV

  energy without entropy =      -13.88768983  energy(sigma->0) =      -13.89371837
  exchange ACFDT corr.  =        -0.00943849  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7220: real time      0.7274
    SETDIJ:  cpu time      1.2376: real time      1.2433
    TRIAL :  cpu time    278.4618: real time    280.8372
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2035: real time      0.2051
    --------------------------------------------
      LOOP:  cpu time    280.6283: real time    283.0164

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7371249E-04  (-0.5994862E-04)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0023783 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.76594644
  -Hartree energ DENC   =      -697.84433293
  -exchange      EXHF   =        33.25117804
  -V(xc)+E(xc)   XCENC  =       -83.55087151
  PAW double counting   =    102826.84157222  -102725.88771176
  entropy T*S    EENTRO =        -0.00903201
  eigenvalues    EBANDS =       -35.04492830
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89680635 eV

  energy without entropy =      -13.88777434  energy(sigma->0) =      -13.89379568
  exchange ACFDT corr.  =        -0.00944924  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7281
    SETDIJ:  cpu time      1.2458: real time      1.2514
    TRIAL :  cpu time    278.2099: real time    280.5832
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2029: real time      0.2045
    --------------------------------------------
      LOOP:  cpu time    280.3845: real time    282.7707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4330219E-04  (-0.2776816E-04)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0023791 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.76594644
  -Hartree energ DENC   =      -697.82598309
  -exchange      EXHF   =        33.25135542
  -V(xc)+E(xc)   XCENC  =       -83.55082412
  PAW double counting   =    102835.85820494  -102734.90438954
  entropy T*S    EENTRO =        -0.00902047
  eigenvalues    EBANDS =       -35.06351194
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89684965 eV

  energy without entropy =      -13.88782917  energy(sigma->0) =      -13.89384282
  exchange ACFDT corr.  =        -0.00943460  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7290
    SETDIJ:  cpu time      1.2453: real time      1.2508
    TRIAL :  cpu time    278.1222: real time    280.4882
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2032: real time      0.2052
    --------------------------------------------
      LOOP:  cpu time    280.2976: real time    282.6768

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1850291E-04  (-0.1471646E-04)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0023766 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.76594644
  -Hartree energ DENC   =      -697.80034741
  -exchange      EXHF   =        33.25152210
  -V(xc)+E(xc)   XCENC  =       -83.55077401
  PAW double counting   =    102846.35183078  -102745.39806715
  entropy T*S    EENTRO =        -0.00902115
  eigenvalues    EBANDS =       -35.08934268
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89686815 eV

  energy without entropy =      -13.88784700  energy(sigma->0) =      -13.89386110
  exchange ACFDT corr.  =        -0.00942071  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7285
    SETDIJ:  cpu time      1.2447: real time      1.2504
    TRIAL :  cpu time    278.1202: real time    280.4897
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2030: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time    280.2944: real time    282.6767

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1168087E-04  (-0.1048826E-04)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0023723 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.76594644
  -Hartree energ DENC   =      -697.82179195
  -exchange      EXHF   =        33.25168563
  -V(xc)+E(xc)   XCENC  =       -83.55071589
  PAW double counting   =    102856.03522439  -102755.08145046
  entropy T*S    EENTRO =        -0.00902727
  eigenvalues    EBANDS =       -35.06814109
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89687983 eV

  energy without entropy =      -13.88785256  energy(sigma->0) =      -13.89387074
  exchange ACFDT corr.  =        -0.00942098  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7290
    SETDIJ:  cpu time      1.2443: real time      1.2497
    TRIAL :  cpu time    278.2810: real time    280.6447
    CORREC:  cpu time      0.0029: real time      0.0029
    EDDIAG:  cpu time    279.3526: real time    281.6745
    CHARGE:  cpu time      0.2031: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time    559.8079: real time    564.5065

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7862109E-05  (-0.5894305E-05)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0023680 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.76594644
  -Hartree energ DENC   =      -697.84868221
  -exchange      EXHF   =        33.25167018
  -V(xc)+E(xc)   XCENC  =       -83.55069222
  PAW double counting   =    102864.79057366  -102763.83682223
  entropy T*S    EENTRO =        -0.00903050
  eigenvalues    EBANDS =       -35.04131087
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89688769 eV

  energy without entropy =      -13.88785719  energy(sigma->0) =      -13.89387753
  exchange ACFDT corr.  =        -0.00942720  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9853


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7555       2 -69.7976       3 -69.8788       4 -69.7893       5 -69.7601
 
 
 
 E-fermi :   3.2607     XC(G=0):  -5.1188     alpha+bet : -8.9779

 Fermi energy:         3.2606806197

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9025      1.00000
      2      -9.9797      1.00000
      3      -8.5915      1.00000
      4      -6.7210      1.00000
      5      -4.3166      1.00000
      6      -1.5554      1.00000
      7       1.6377      1.00000
      8       4.6419     -0.00000
      9       5.3917     -0.00000
     10       7.9218     -0.00000
     11       7.9910     -0.00000
     12      11.8902      0.00000
     13      12.1894      0.00000
     14      16.0621      0.00000
     15      16.2614      0.00000
     16      16.5205      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6021      1.00000
      2      -9.6789      1.00000
      3      -8.2894      1.00000
      4      -6.4164      1.00000
      5      -4.0051      1.00000
      6      -1.2511      1.00000
      7       1.9464      1.00000
      8       4.9052     -0.00000
      9       5.6429     -0.00000
     10       8.1628     -0.00000
     11       8.2279     -0.00000
     12      12.0208      0.00000
     13      12.2875      0.00000
     14      12.4769      0.00000
     15      13.2456      0.00000
     16      14.0572      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6021      1.00000
      2      -9.6789      1.00000
      3      -8.2894      1.00000
      4      -6.4164      1.00000
      5      -4.0051      1.00000
      6      -1.2511      1.00000
      7       1.9464      1.00000
      8       4.9052     -0.00000
      9       5.6429     -0.00000
     10       8.1628     -0.00000
     11       8.2279     -0.00000
     12      12.0208      0.00000
     13      12.2875      0.00000
     14      12.4768      0.00000
     15      13.2472      0.00000
     16      14.0109      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6021      1.00000
      2      -9.6789      1.00000
      3      -8.2894      1.00000
      4      -6.4164      1.00000
      5      -4.0051      1.00000
      6      -1.2511      1.00000
      7       1.9464      1.00000
      8       4.9052     -0.00000
      9       5.6429     -0.00000
     10       8.1628     -0.00000
     11       8.2279     -0.00000
     12      12.0208      0.00000
     13      12.2875      0.00000
     14      12.4768      0.00000
     15      13.2460      0.00000
     16      14.0744      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.7004      1.00000
      2      -8.7762      1.00000
      3      -7.3829      1.00000
      4      -5.5028      1.00000
      5      -3.0735      1.00000
      6      -0.3422      1.00000
      7       2.8380      1.00542
      8       5.6436     -0.00000
      9       6.3801     -0.00000
     10       7.9955     -0.00000
     11       8.7499      0.00000
     12       8.9123      0.00000
     13       9.3302      0.00000
     14      10.0703      0.00000
     15      11.5916      0.00000
     16      12.6080      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7004      1.00000
      2      -8.7762      1.00000
      3      -7.3829      1.00000
      4      -5.5028      1.00000
      5      -3.0735      1.00000
      6      -0.3422      1.00000
      7       2.8380      1.00542
      8       5.6436     -0.00000
      9       6.3801     -0.00000
     10       7.9955     -0.00000
     11       8.7499      0.00000
     12       8.9123      0.00000
     13       9.3302      0.00000
     14      10.0703      0.00000
     15      11.5902      0.00000
     16      12.6724      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7004      1.00000
      2      -8.7762      1.00000
      3      -7.3829      1.00000
      4      -5.5028      1.00000
      5      -3.0735      1.00000
      6      -0.3421      1.00000
      7       2.8380      1.00542
      8       5.6436     -0.00000
      9       6.3801     -0.00000
     10       7.9955     -0.00000
     11       8.7499      0.00000
     12       8.9123      0.00000
     13       9.3302      0.00000
     14      10.0703      0.00000
     15      11.5926      0.00000
     16      12.7608      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1955      1.00000
      2      -7.2696      1.00000
      3      -5.8706      1.00000
      4      -3.9828      1.00000
      5      -1.5413      1.00000
      6       1.1239      1.00000
      7       3.5562     -0.02894
      8       4.4277     -0.00000
      9       5.0226     -0.00000
     10       6.0781     -0.00000
     11       7.1010     -0.00000
     12       7.6686     -0.00000
     13       7.8380     -0.00000
     14       9.7706      0.00000
     15      10.1281      0.00000
     16      10.3743      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1955      1.00000
      2      -7.2696      1.00000
      3      -5.8706      1.00000
      4      -3.9828      1.00000
      5      -1.5413      1.00000
      6       1.1239      1.00000
      7       3.5562     -0.02894
      8       4.4277     -0.00000
      9       5.0226     -0.00000
     10       6.0781     -0.00000
     11       7.1010     -0.00000
     12       7.6686     -0.00000
     13       7.8380     -0.00000
     14       9.7707      0.00000
     15      10.1281      0.00000
     16      10.3748      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1955      1.00000
      2      -7.2696      1.00000
      3      -5.8706      1.00000
      4      -3.9828      1.00000
      5      -1.5413      1.00000
      6       1.1239      1.00000
      7       3.5562     -0.02894
      8       4.4277     -0.00000
      9       5.0226     -0.00000
     10       6.0781     -0.00000
     11       7.1010     -0.00000
     12       7.6686     -0.00000
     13       7.8380     -0.00000
     14       9.7707      0.00000
     15      10.1280      0.00000
     16      10.3744      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0816      1.00000
      2      -5.1552      1.00000
      3      -3.7548      1.00000
      4      -1.8861      1.00000
      5      -0.1348      1.00000
      6       0.3504      1.00000
      7       1.2062      1.00000
      8       2.4616      1.00000
      9       3.4016      0.03940
     10       4.2177     -0.00000
     11       6.2505     -0.00000
     12       6.5873     -0.00000
     13       8.6146     -0.00000
     14       9.0342      0.00000
     15       9.4008      0.00000
     16      10.7192      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0816      1.00000
      2      -5.1552      1.00000
      3      -3.7548      1.00000
      4      -1.8861      1.00000
      5      -0.1348      1.00000
      6       0.3504      1.00000
      7       1.2062      1.00000
      8       2.4616      1.00000
      9       3.4016      0.03940
     10       4.2177     -0.00000
     11       6.2505     -0.00000
     12       6.5873     -0.00000
     13       8.6146     -0.00000
     14       9.0343      0.00000
     15       9.4007      0.00000
     16      10.7607      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0816      1.00000
      2      -5.1552      1.00000
      3      -3.7548      1.00000
      4      -1.8861      1.00000
      5      -0.1348      1.00000
      6       0.3504      1.00000
      7       1.2062      1.00000
      8       2.4616      1.00000
      9       3.4016      0.03940
     10       4.2177     -0.00000
     11       6.2505     -0.00000
     12       6.5873     -0.00000
     13       8.6147     -0.00000
     14       9.0342      0.00000
     15       9.4007      0.00000
     16      10.6309      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3728      1.00000
      2      -3.3393      1.00000
      3      -2.4514      1.00000
      4      -2.4376      1.00000
      5      -1.2936      1.00000
      6      -0.8868      1.00000
      7       0.6623      1.00000
      8       1.3751      1.00000
      9       3.4041      0.03466
     10       3.5129     -0.03529
     11       5.7084     -0.00000
     12       6.0406     -0.00000
     13       8.4084     -0.00000
     14       8.8766      0.00000
     15      10.5431      0.00000
     16      11.3021      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3728      1.00000
      2      -3.3393      1.00000
      3      -2.4514      1.00000
      4      -2.4376      1.00000
      5      -1.2936      1.00000
      6      -0.8868      1.00000
      7       0.6623      1.00000
      8       1.3751      1.00000
      9       3.4041      0.03466
     10       3.5129     -0.03529
     11       5.7084     -0.00000
     12       6.0406     -0.00000
     13       8.4084     -0.00000
     14       8.8764      0.00000
     15      10.2751      0.00000
     16      10.5928      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3728      1.00000
      2      -3.3393      1.00000
      3      -2.4514      1.00000
      4      -2.4376      1.00000
      5      -1.2936      1.00000
      6      -0.8868      1.00000
      7       0.6623      1.00000
      8       1.3751      1.00000
      9       3.4041      0.03466
     10       3.5129     -0.03529
     11       5.7084     -0.00000
     12       6.0406     -0.00000
     13       8.4084     -0.00000
     14       8.8764      0.00000
     15      10.3650      0.00000
     16      10.6026      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0010      1.00000
      2      -9.0772      1.00000
      3      -7.6851      1.00000
      4      -5.8073      1.00000
      5      -3.3834      1.00000
      6      -0.6442      1.00000
      7       2.5485      1.00000
      8       5.4160     -0.00000
      9       6.1405     -0.00000
     10       8.6097     -0.00000
     11       8.6355     -0.00000
     12      10.4743      0.00000
     13      10.5256      0.00000
     14      11.0181      0.00000
     15      11.1838      0.00000
     16      12.0514      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0010      1.00000
      2      -9.0772      1.00000
      3      -7.6851      1.00000
      4      -5.8073      1.00000
      5      -3.3834      1.00000
      6      -0.6442      1.00000
      7       2.5485      1.00000
      8       5.4160     -0.00000
      9       6.1405     -0.00000
     10       8.6097     -0.00000
     11       8.6355     -0.00000
     12      10.4744      0.00000
     13      10.5258      0.00000
     14      11.0213      0.00000
     15      11.1780      0.00000
     16      12.1212      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0010      1.00000
      2      -9.0772      1.00000
      3      -7.6851      1.00000
      4      -5.8073      1.00000
      5      -3.3834      1.00000
      6      -0.6442      1.00000
      7       2.5485      1.00000
      8       5.4160     -0.00000
      9       6.1405     -0.00000
     10       8.6097     -0.00000
     11       8.6355     -0.00000
     12      10.4743      0.00000
     13      10.5254      0.00000
     14      11.0180      0.00000
     15      11.1798      0.00000
     16      12.0591      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7977      1.00000
      2      -7.8725      1.00000
      3      -6.4758      1.00000
      4      -4.5901      1.00000
      5      -2.1493      1.00000
      6       0.5540      1.00000
      7       3.6510     -0.00937
      8       5.8510     -0.00000
      9       6.7069     -0.00000
     10       7.0434     -0.00000
     11       7.2109     -0.00000
     12       8.2191     -0.00000
     13       8.7925      0.00000
     14       9.3961      0.00000
     15       9.8013      0.00000
     16       9.9734      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7977      1.00000
      2      -7.8725      1.00000
      3      -6.4758      1.00000
      4      -4.5901      1.00000
      5      -2.1493      1.00000
      6       0.5540      1.00000
      7       3.6510     -0.00937
      8       5.8510     -0.00000
      9       6.7069     -0.00000
     10       7.0434     -0.00000
     11       7.2109     -0.00000
     12       8.2191     -0.00000
     13       8.7926      0.00000
     14       9.3917      0.00000
     15       9.7944      0.00000
     16       9.9712      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7977      1.00000
      2      -7.8725      1.00000
      3      -6.4758      1.00000
      4      -4.5901      1.00000
      5      -2.1493      1.00000
      6       0.5540      1.00000
      7       3.6510     -0.00937
      8       5.8510     -0.00000
      9       6.7069     -0.00000
     10       7.0434     -0.00000
     11       7.2109     -0.00000
     12       8.2191     -0.00000
     13       8.7944      0.00000
     14       9.4065      0.00000
     15       9.8010      0.00000
     16       9.9535      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7977      1.00000
      2      -7.8725      1.00000
      3      -6.4758      1.00000
      4      -4.5901      1.00000
      5      -2.1493      1.00000
      6       0.5540      1.00000
      7       3.6510     -0.00937
      8       5.8510     -0.00000
      9       6.7069     -0.00000
     10       7.0434     -0.00000
     11       7.2109     -0.00000
     12       8.2191     -0.00000
     13       8.7926      0.00000
     14       9.3880      0.00000
     15       9.7977      0.00000
     16       9.9727      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7977      1.00000
      2      -7.8725      1.00000
      3      -6.4758      1.00000
      4      -4.5901      1.00000
      5      -2.1493      1.00000
      6       0.5540      1.00000
      7       3.6510     -0.00937
      8       5.8510     -0.00000
      9       6.7069     -0.00000
     10       7.0434     -0.00000
     11       7.2109     -0.00000
     12       8.2191     -0.00000
     13       8.7924      0.00000
     14       9.3846      0.00000
     15       9.8038      0.00000
     16       9.9554      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7977      1.00000
      2      -7.8725      1.00000
      3      -6.4758      1.00000
      4      -4.5901      1.00000
      5      -2.1493      1.00000
      6       0.5540      1.00000
      7       3.6510     -0.00937
      8       5.8510     -0.00000
      9       6.7069     -0.00000
     10       7.0434     -0.00000
     11       7.2109     -0.00000
     12       8.2191     -0.00000
     13       8.7925      0.00000
     14       9.3851      0.00000
     15       9.7987      0.00000
     16       9.9187      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9880      1.00000
      2      -6.0615      1.00000
      3      -4.6605      1.00000
      4      -2.7738      1.00000
      5      -0.3637      1.00000
      6       1.8039      1.00000
      7       2.4525      1.00000
      8       3.2201      0.67183
      9       4.4263     -0.00000
     10       5.5100     -0.00000
     11       6.1336     -0.00000
     12       7.4688     -0.00000
     13       8.0982     -0.00000
     14       8.3999     -0.00000
     15       8.7086     -0.00000
     16       8.9203      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9880      1.00000
      2      -6.0615      1.00000
      3      -4.6605      1.00000
      4      -2.7738      1.00000
      5      -0.3637      1.00000
      6       1.8039      1.00000
      7       2.4525      1.00000
      8       3.2201      0.67185
      9       4.4263     -0.00000
     10       5.5100     -0.00000
     11       6.1336     -0.00000
     12       7.4688     -0.00000
     13       8.0982     -0.00000
     14       8.4005     -0.00000
     15       8.7085     -0.00000
     16       8.9202      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9880      1.00000
      2      -6.0615      1.00000
      3      -4.6605      1.00000
      4      -2.7738      1.00000
      5      -0.3637      1.00000
      6       1.8039      1.00000
      7       2.4525      1.00000
      8       3.2201      0.67183
      9       4.4263     -0.00000
     10       5.5100     -0.00000
     11       6.1336     -0.00000
     12       7.4688     -0.00000
     13       8.0988     -0.00000
     14       8.4004     -0.00000
     15       8.7104     -0.00000
     16       8.9811      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9880      1.00000
      2      -6.0615      1.00000
      3      -4.6605      1.00000
      4      -2.7738      1.00000
      5      -0.3637      1.00000
      6       1.8039      1.00000
      7       2.4525      1.00000
      8       3.2201      0.67183
      9       4.4263     -0.00000
     10       5.5100     -0.00000
     11       6.1336     -0.00000
     12       7.4688     -0.00000
     13       8.0981     -0.00000
     14       8.3999     -0.00000
     15       8.7080     -0.00000
     16       8.9202      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9880      1.00000
      2      -6.0615      1.00000
      3      -4.6605      1.00000
      4      -2.7738      1.00000
      5      -0.3637      1.00000
      6       1.8039      1.00000
      7       2.4525      1.00000
      8       3.2201      0.67183
      9       4.4263     -0.00000
     10       5.5100     -0.00000
     11       6.1336     -0.00000
     12       7.4688     -0.00000
     13       8.0982     -0.00000
     14       8.4000     -0.00000
     15       8.7079     -0.00000
     16       8.9202      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9880      1.00000
      2      -6.0615      1.00000
      3      -4.6605      1.00000
      4      -2.7738      1.00000
      5      -0.3637      1.00000
      6       1.8039      1.00000
      7       2.4525      1.00000
      8       3.2201      0.67185
      9       4.4263     -0.00000
     10       5.5100     -0.00000
     11       6.1336     -0.00000
     12       7.4688     -0.00000
     13       8.0982     -0.00000
     14       8.4001     -0.00000
     15       8.7079     -0.00000
     16       8.9225      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5652      1.00000
      2      -3.6431      1.00000
      3      -2.2595      1.00000
      4      -1.5462      1.00000
      5      -0.7738      1.00000
      6      -0.3586      1.00000
      7       0.8870      1.00000
      8       2.3068      1.00000
      9       2.8475      1.00634
     10       4.7196     -0.00000
     11       5.0881     -0.00000
     12       6.9091     -0.00000
     13       7.4678     -0.00000
     14       7.7793     -0.00000
     15       8.4230     -0.00000
     16       9.3379      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5652      1.00000
      2      -3.6431      1.00000
      3      -2.2595      1.00000
      4      -1.5462      1.00000
      5      -0.7738      1.00000
      6      -0.3586      1.00000
      7       0.8870      1.00000
      8       2.3068      1.00000
      9       2.8475      1.00634
     10       4.7196     -0.00000
     11       5.0881     -0.00000
     12       6.9091     -0.00000
     13       7.4678     -0.00000
     14       7.7793     -0.00000
     15       8.4230     -0.00000
     16       9.3631      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5652      1.00000
      2      -3.6431      1.00000
      3      -2.2595      1.00000
      4      -1.5462      1.00000
      5      -0.7738      1.00000
      6      -0.3586      1.00000
      7       0.8870      1.00000
      8       2.3068      1.00000
      9       2.8475      1.00634
     10       4.7196     -0.00000
     11       5.0881     -0.00000
     12       6.9091     -0.00000
     13       7.4678     -0.00000
     14       7.7793     -0.00000
     15       8.4251     -0.00000
     16       9.3544      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5652      1.00000
      2      -3.6431      1.00000
      3      -2.2595      1.00000
      4      -1.5462      1.00000
      5      -0.7738      1.00000
      6      -0.3586      1.00000
      7       0.8870      1.00000
      8       2.3068      1.00000
      9       2.8475      1.00634
     10       4.7196     -0.00000
     11       5.0881     -0.00000
     12       6.9091     -0.00000
     13       7.4678     -0.00000
     14       7.7793     -0.00000
     15       8.4231     -0.00000
     16       9.4591      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5652      1.00000
      2      -3.6431      1.00000
      3      -2.2595      1.00000
      4      -1.5462      1.00000
      5      -0.7738      1.00000
      6      -0.3586      1.00000
      7       0.8870      1.00000
      8       2.3068      1.00000
      9       2.8475      1.00634
     10       4.7196     -0.00000
     11       5.0881     -0.00000
     12       6.9091     -0.00000
     13       7.4678     -0.00000
     14       7.7793     -0.00000
     15       8.4230     -0.00000
     16       9.4541      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5652      1.00000
      2      -3.6431      1.00000
      3      -2.2595      1.00000
      4      -1.5462      1.00000
      5      -0.7738      1.00000
      6      -0.3586      1.00000
      7       0.8870      1.00000
      8       2.3068      1.00000
      9       2.8475      1.00634
     10       4.7196     -0.00000
     11       5.0881     -0.00000
     12       6.9091     -0.00000
     13       7.4678     -0.00000
     14       7.7793     -0.00000
     15       8.4231     -0.00000
     16       9.3240      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2894      1.00000
      2      -6.3631      1.00000
      3      -4.9630      1.00000
      4      -3.0739      1.00000
      5      -0.6400      1.00000
      6       1.9728      1.00000
      7       4.2597     -0.00000
      8       4.6671     -0.00000
      9       5.2941     -0.00000
     10       5.5594     -0.00000
     11       6.0961     -0.00000
     12       6.5868     -0.00000
     13       7.1202     -0.00000
     14       7.8493     -0.00000
     15       8.4160     -0.00000
     16       8.7356      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2894      1.00000
      2      -6.3631      1.00000
      3      -4.9630      1.00000
      4      -3.0739      1.00000
      5      -0.6400      1.00000
      6       1.9728      1.00000
      7       4.2597     -0.00000
      8       4.6671     -0.00000
      9       5.2941     -0.00000
     10       5.5595     -0.00000
     11       6.0961     -0.00000
     12       6.5868     -0.00000
     13       7.1202     -0.00000
     14       7.8559     -0.00000
     15       8.4155     -0.00000
     16       8.8429      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2894      1.00000
      2      -6.3631      1.00000
      3      -4.9630      1.00000
      4      -3.0739      1.00000
      5      -0.6400      1.00000
      6       1.9728      1.00000
      7       4.2597     -0.00000
      8       4.6671     -0.00000
      9       5.2941     -0.00000
     10       5.5595     -0.00000
     11       6.0961     -0.00000
     12       6.5868     -0.00000
     13       7.1202     -0.00000
     14       7.8481     -0.00000
     15       8.4180     -0.00000
     16       8.6975     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1685      1.00000
      2      -4.2444      1.00000
      3      -2.8504      1.00000
      4      -0.9932      1.00000
      5       0.7599      1.00000
      6       1.2151      1.00000
      7       2.0542      1.00000
      8       3.2239      0.65678
      9       3.7023     -0.00396
     10       4.2645     -0.00000
     11       4.6991     -0.00000
     12       5.1667     -0.00000
     13       6.2299     -0.00000
     14       7.2753     -0.00000
     15       7.6057     -0.00000
     16       7.9794     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1685      1.00000
      2      -4.2444      1.00000
      3      -2.8504      1.00000
      4      -0.9932      1.00000
      5       0.7599      1.00000
      6       1.2151      1.00000
      7       2.0541      1.00000
      8       3.2238      0.65680
      9       3.7023     -0.00396
     10       4.2645     -0.00000
     11       4.6991     -0.00000
     12       5.1667     -0.00000
     13       6.2299     -0.00000
     14       7.2752     -0.00000
     15       7.6056     -0.00000
     16       7.9759     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1685      1.00000
      2      -4.2444      1.00000
      3      -2.8504      1.00000
      4      -0.9932      1.00000
      5       0.7599      1.00000
      6       1.2151      1.00000
      7       2.0542      1.00000
      8       3.2239      0.65678
      9       3.7023     -0.00396
     10       4.2645     -0.00000
     11       4.6991     -0.00000
     12       5.1667     -0.00000
     13       6.2299     -0.00000
     14       7.2753     -0.00000
     15       7.6055     -0.00000
     16       7.9760     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1685      1.00000
      2      -4.2444      1.00000
      3      -2.8504      1.00000
      4      -0.9932      1.00000
      5       0.7599      1.00000
      6       1.2151      1.00000
      7       2.0542      1.00000
      8       3.2239      0.65678
      9       3.7023     -0.00396
     10       4.2645     -0.00000
     11       4.6991     -0.00000
     12       5.1667     -0.00000
     13       6.2299     -0.00000
     14       7.2752     -0.00000
     15       7.6057     -0.00000
     16       7.9759     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1685      1.00000
      2      -4.2444      1.00000
      3      -2.8504      1.00000
      4      -0.9932      1.00000
      5       0.7599      1.00000
      6       1.2151      1.00000
      7       2.0542      1.00000
      8       3.2239      0.65678
      9       3.7023     -0.00396
     10       4.2645     -0.00000
     11       4.6991     -0.00000
     12       5.1667     -0.00000
     13       6.2299     -0.00000
     14       7.2753     -0.00000
     15       7.6055     -0.00000
     16       7.9759     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1685      1.00000
      2      -4.2444      1.00000
      3      -2.8504      1.00000
      4      -0.9932      1.00000
      5       0.7599      1.00000
      6       1.2151      1.00000
      7       2.0541      1.00000
      8       3.2238      0.65680
      9       3.7023     -0.00396
     10       4.2645     -0.00000
     11       4.6991     -0.00000
     12       5.1667     -0.00000
     13       6.2299     -0.00000
     14       7.2752     -0.00000
     15       7.6059     -0.00000
     16       7.9760     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4570      1.00000
      2      -2.4192      1.00000
      3      -1.5417      1.00000
      4      -1.5290      1.00000
      5      -0.4103      1.00000
      6      -0.0045      1.00000
      7       1.5209      1.00000
      8       2.2113      1.00000
      9       3.3456      0.17989
     10       3.6849     -0.00539
     11       4.4253     -0.00000
     12       5.1211     -0.00000
     13       6.0777     -0.00000
     14       6.6787     -0.00000
     15       6.9380     -0.00000
     16       7.6654     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4570      1.00000
      2      -2.4192      1.00000
      3      -1.5417      1.00000
      4      -1.5290      1.00000
      5      -0.4103      1.00000
      6      -0.0045      1.00000
      7       1.5209      1.00000
      8       2.2113      1.00000
      9       3.3456      0.17989
     10       3.6849     -0.00539
     11       4.4253     -0.00000
     12       5.1211     -0.00000
     13       6.0777     -0.00000
     14       6.6787     -0.00000
     15       6.9380     -0.00000
     16       7.6654     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4570      1.00000
      2      -2.4192      1.00000
      3      -1.5417      1.00000
      4      -1.5290      1.00000
      5      -0.4103      1.00000
      6      -0.0045      1.00000
      7       1.5209      1.00000
      8       2.2113      1.00000
      9       3.3456      0.17989
     10       3.6849     -0.00539
     11       4.4253     -0.00000
     12       5.1211     -0.00000
     13       6.0777     -0.00000
     14       6.6787     -0.00000
     15       6.9380     -0.00000
     16       7.6654     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7351      1.00000
      2      -1.8273      1.00000
      3      -0.4881      1.00000
      4       0.2422      1.00000
      5       0.2931      1.00000
      6       0.9059      1.00000
      7       1.1017      1.00000
      8       1.3979      1.00000
      9       2.5413      1.00000
     10       2.5553      1.00000
     11       4.4344     -0.00000
     12       4.4513     -0.00000
     13       5.0706     -0.00000
     14       6.4663     -0.00000
     15       6.9811     -0.00000
     16       7.0045     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7351      1.00000
      2      -1.8273      1.00000
      3      -0.4881      1.00000
      4       0.2422      1.00000
      5       0.2931      1.00000
      6       0.9059      1.00000
      7       1.1017      1.00000
      8       1.3979      1.00000
      9       2.5413      1.00000
     10       2.5553      1.00000
     11       4.4344     -0.00000
     12       4.4513     -0.00000
     13       5.0706     -0.00000
     14       6.4663     -0.00000
     15       6.9810     -0.00000
     16       7.0045     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7351      1.00000
      2      -1.8273      1.00000
      3      -0.4881      1.00000
      4       0.2422      1.00000
      5       0.2931      1.00000
      6       0.9059      1.00000
      7       1.1017      1.00000
      8       1.3979      1.00000
      9       2.5413      1.00000
     10       2.5553      1.00000
     11       4.4344     -0.00000
     12       4.4513     -0.00000
     13       5.0706     -0.00000
     14       6.4663     -0.00000
     15       6.9810     -0.00000
     16       7.0045     -0.00000
 Fermi energy:         3.2606806197

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9025      1.00000
      2      -9.9797      1.00000
      3      -8.5915      1.00000
      4      -6.7210      1.00000
      5      -4.3166      1.00000
      6      -1.5554      1.00000
      7       1.6377      1.00000
      8       4.6419     -0.00000
      9       5.3917     -0.00000
     10       7.9218     -0.00000
     11       7.9910     -0.00000
     12      11.8902      0.00000
     13      12.1894      0.00000
     14      16.0620      0.00000
     15      16.1784      0.00000
     16      16.8209      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6021      1.00000
      2      -9.6789      1.00000
      3      -8.2894      1.00000
      4      -6.4164      1.00000
      5      -4.0051      1.00000
      6      -1.2511      1.00000
      7       1.9464      1.00000
      8       4.9052     -0.00000
      9       5.6429     -0.00000
     10       8.1628     -0.00000
     11       8.2279     -0.00000
     12      12.0208      0.00000
     13      12.2875      0.00000
     14      12.4768      0.00000
     15      13.2458      0.00000
     16      14.1526      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6021      1.00000
      2      -9.6789      1.00000
      3      -8.2894      1.00000
      4      -6.4164      1.00000
      5      -4.0051      1.00000
      6      -1.2511      1.00000
      7       1.9464      1.00000
      8       4.9052     -0.00000
      9       5.6429     -0.00000
     10       8.1628     -0.00000
     11       8.2279     -0.00000
     12      12.0208      0.00000
     13      12.2875      0.00000
     14      12.4767      0.00000
     15      13.2453      0.00000
     16      14.0093      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6021      1.00000
      2      -9.6789      1.00000
      3      -8.2894      1.00000
      4      -6.4164      1.00000
      5      -4.0051      1.00000
      6      -1.2511      1.00000
      7       1.9464      1.00000
      8       4.9052     -0.00000
      9       5.6429     -0.00000
     10       8.1628     -0.00000
     11       8.2279     -0.00000
     12      12.0208      0.00000
     13      12.2875      0.00000
     14      12.4768      0.00000
     15      13.2465      0.00000
     16      14.1332      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.7004      1.00000
      2      -8.7762      1.00000
      3      -7.3829      1.00000
      4      -5.5028      1.00000
      5      -3.0735      1.00000
      6      -0.3422      1.00000
      7       2.8380      1.00542
      8       5.6436     -0.00000
      9       6.3801     -0.00000
     10       7.9955     -0.00000
     11       8.7499      0.00000
     12       8.9123      0.00000
     13       9.3302      0.00000
     14      10.0702      0.00000
     15      11.6974      0.00000
     16      12.5804      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7004      1.00000
      2      -8.7762      1.00000
      3      -7.3829      1.00000
      4      -5.5028      1.00000
      5      -3.0735      1.00000
      6      -0.3422      1.00000
      7       2.8380      1.00542
      8       5.6436     -0.00000
      9       6.3801     -0.00000
     10       7.9955     -0.00000
     11       8.7499      0.00000
     12       8.9123      0.00000
     13       9.3302      0.00000
     14      10.0702      0.00000
     15      11.5897      0.00000
     16      12.7177      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7004      1.00000
      2      -8.7762      1.00000
      3      -7.3829      1.00000
      4      -5.5028      1.00000
      5      -3.0735      1.00000
      6      -0.3422      1.00000
      7       2.8380      1.00542
      8       5.6436     -0.00000
      9       6.3801     -0.00000
     10       7.9955     -0.00000
     11       8.7499      0.00000
     12       8.9123      0.00000
     13       9.3302      0.00000
     14      10.0703      0.00000
     15      11.5905      0.00000
     16      12.4282      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1955      1.00000
      2      -7.2696      1.00000
      3      -5.8706      1.00000
      4      -3.9828      1.00000
      5      -1.5413      1.00000
      6       1.1239      1.00000
      7       3.5562     -0.02894
      8       4.4277     -0.00000
      9       5.0226     -0.00000
     10       6.0781     -0.00000
     11       7.1010     -0.00000
     12       7.6686     -0.00000
     13       7.8380     -0.00000
     14       9.7706      0.00000
     15      10.1281      0.00000
     16      10.3743      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1955      1.00000
      2      -7.2696      1.00000
      3      -5.8706      1.00000
      4      -3.9828      1.00000
      5      -1.5413      1.00000
      6       1.1239      1.00000
      7       3.5562     -0.02894
      8       4.4277     -0.00000
      9       5.0226     -0.00000
     10       6.0781     -0.00000
     11       7.1010     -0.00000
     12       7.6686     -0.00000
     13       7.8380     -0.00000
     14       9.7706      0.00000
     15      10.1280      0.00000
     16      10.3741      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1955      1.00000
      2      -7.2696      1.00000
      3      -5.8706      1.00000
      4      -3.9828      1.00000
      5      -1.5413      1.00000
      6       1.1239      1.00000
      7       3.5562     -0.02894
      8       4.4277     -0.00000
      9       5.0226     -0.00000
     10       6.0781     -0.00000
     11       7.1010     -0.00000
     12       7.6686     -0.00000
     13       7.8380     -0.00000
     14       9.7707      0.00000
     15      10.1281      0.00000
     16      10.3745      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0816      1.00000
      2      -5.1552      1.00000
      3      -3.7548      1.00000
      4      -1.8861      1.00000
      5      -0.1348      1.00000
      6       0.3504      1.00000
      7       1.2062      1.00000
      8       2.4616      1.00000
      9       3.4016      0.03940
     10       4.2177     -0.00000
     11       6.2505     -0.00000
     12       6.5873     -0.00000
     13       8.6146     -0.00000
     14       9.0342      0.00000
     15       9.4008      0.00000
     16      10.6137      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0816      1.00000
      2      -5.1552      1.00000
      3      -3.7548      1.00000
      4      -1.8861      1.00000
      5      -0.1348      1.00000
      6       0.3504      1.00000
      7       1.2062      1.00000
      8       2.4616      1.00000
      9       3.4016      0.03940
     10       4.2177     -0.00000
     11       6.2505     -0.00000
     12       6.5873     -0.00000
     13       8.6146     -0.00000
     14       9.0343      0.00000
     15       9.4007      0.00000
     16      10.7032      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0816      1.00000
      2      -5.1552      1.00000
      3      -3.7548      1.00000
      4      -1.8861      1.00000
      5      -0.1348      1.00000
      6       0.3504      1.00000
      7       1.2062      1.00000
      8       2.4616      1.00000
      9       3.4016      0.03940
     10       4.2177     -0.00000
     11       6.2505     -0.00000
     12       6.5873     -0.00000
     13       8.6146     -0.00000
     14       9.0342      0.00000
     15       9.4007      0.00000
     16      10.5862      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3728      1.00000
      2      -3.3393      1.00000
      3      -2.4514      1.00000
      4      -2.4376      1.00000
      5      -1.2936      1.00000
      6      -0.8868      1.00000
      7       0.6623      1.00000
      8       1.3751      1.00000
      9       3.4041      0.03466
     10       3.5129     -0.03529
     11       5.7084     -0.00000
     12       6.0406     -0.00000
     13       8.4084     -0.00000
     14       8.8765      0.00000
     15      10.4826      0.00000
     16      11.1584      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3728      1.00000
      2      -3.3393      1.00000
      3      -2.4514      1.00000
      4      -2.4376      1.00000
      5      -1.2936      1.00000
      6      -0.8868      1.00000
      7       0.6623      1.00000
      8       1.3751      1.00000
      9       3.4041      0.03466
     10       3.5129     -0.03529
     11       5.7084     -0.00000
     12       6.0406     -0.00000
     13       8.4084     -0.00000
     14       8.8764      0.00000
     15      10.3435      0.00000
     16      10.5914      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3728      1.00000
      2      -3.3393      1.00000
      3      -2.4514      1.00000
      4      -2.4376      1.00000
      5      -1.2936      1.00000
      6      -0.8868      1.00000
      7       0.6623      1.00000
      8       1.3751      1.00000
      9       3.4041      0.03466
     10       3.5129     -0.03529
     11       5.7084     -0.00000
     12       6.0406     -0.00000
     13       8.4084     -0.00000
     14       8.8764      0.00000
     15      10.4398      0.00000
     16      10.5488      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0010      1.00000
      2      -9.0772      1.00000
      3      -7.6851      1.00000
      4      -5.8073      1.00000
      5      -3.3834      1.00000
      6      -0.6442      1.00000
      7       2.5485      1.00000
      8       5.4160     -0.00000
      9       6.1405     -0.00000
     10       8.6097     -0.00000
     11       8.6355     -0.00000
     12      10.4743      0.00000
     13      10.5255      0.00000
     14      11.0183      0.00000
     15      11.1781      0.00000
     16      12.0697      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0010      1.00000
      2      -9.0772      1.00000
      3      -7.6851      1.00000
      4      -5.8073      1.00000
      5      -3.3834      1.00000
      6      -0.6442      1.00000
      7       2.5485      1.00000
      8       5.4160     -0.00000
      9       6.1405     -0.00000
     10       8.6097     -0.00000
     11       8.6355     -0.00000
     12      10.4750      0.00000
     13      10.5253      0.00000
     14      11.0183      0.00000
     15      11.1794      0.00000
     16      12.0685      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0010      1.00000
      2      -9.0772      1.00000
      3      -7.6851      1.00000
      4      -5.8073      1.00000
      5      -3.3834      1.00000
      6      -0.6442      1.00000
      7       2.5485      1.00000
      8       5.4160     -0.00000
      9       6.1405     -0.00000
     10       8.6097     -0.00000
     11       8.6355     -0.00000
     12      10.4744      0.00000
     13      10.5254      0.00000
     14      11.0182      0.00000
     15      11.1774      0.00000
     16      12.1332      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7977      1.00000
      2      -7.8725      1.00000
      3      -6.4758      1.00000
      4      -4.5901      1.00000
      5      -2.1493      1.00000
      6       0.5540      1.00000
      7       3.6510     -0.00937
      8       5.8510     -0.00000
      9       6.7069     -0.00000
     10       7.0434     -0.00000
     11       7.2109     -0.00000
     12       8.2191     -0.00000
     13       8.7924      0.00000
     14       9.3853      0.00000
     15       9.8003      0.00000
     16       9.9665      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7977      1.00000
      2      -7.8725      1.00000
      3      -6.4758      1.00000
      4      -4.5901      1.00000
      5      -2.1493      1.00000
      6       0.5540      1.00000
      7       3.6510     -0.00937
      8       5.8510     -0.00000
      9       6.7068     -0.00000
     10       7.0434     -0.00000
     11       7.2109     -0.00000
     12       8.2191     -0.00000
     13       8.7928      0.00000
     14       9.3913      0.00000
     15       9.8020      0.00000
     16       9.9672      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7977      1.00000
      2      -7.8725      1.00000
      3      -6.4758      1.00000
      4      -4.5901      1.00000
      5      -2.1493      1.00000
      6       0.5540      1.00000
      7       3.6510     -0.00937
      8       5.8510     -0.00000
      9       6.7069     -0.00000
     10       7.0434     -0.00000
     11       7.2109     -0.00000
     12       8.2191     -0.00000
     13       8.7922      0.00000
     14       9.4044      0.00000
     15       9.8021      0.00000
     16       9.9668      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7977      1.00000
      2      -7.8725      1.00000
      3      -6.4758      1.00000
      4      -4.5901      1.00000
      5      -2.1493      1.00000
      6       0.5540      1.00000
      7       3.6510     -0.00937
      8       5.8510     -0.00000
      9       6.7069     -0.00000
     10       7.0434     -0.00000
     11       7.2109     -0.00000
     12       8.2191     -0.00000
     13       8.7955      0.00000
     14       9.3912      0.00000
     15       9.8008      0.00000
     16       9.9728      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7977      1.00000
      2      -7.8725      1.00000
      3      -6.4758      1.00000
      4      -4.5901      1.00000
      5      -2.1493      1.00000
      6       0.5540      1.00000
      7       3.6510     -0.00937
      8       5.8510     -0.00000
      9       6.7069     -0.00000
     10       7.0434     -0.00000
     11       7.2109     -0.00000
     12       8.2191     -0.00000
     13       8.7925      0.00000
     14       9.3849      0.00000
     15       9.7941      0.00000
     16       9.9693      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7977      1.00000
      2      -7.8725      1.00000
      3      -6.4758      1.00000
      4      -4.5901      1.00000
      5      -2.1493      1.00000
      6       0.5540      1.00000
      7       3.6510     -0.00937
      8       5.8510     -0.00000
      9       6.7069     -0.00000
     10       7.0434     -0.00000
     11       7.2109     -0.00000
     12       8.2191     -0.00000
     13       8.7923      0.00000
     14       9.3923      0.00000
     15       9.8081      0.00000
     16       9.9630      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9880      1.00000
      2      -6.0615      1.00000
      3      -4.6605      1.00000
      4      -2.7738      1.00000
      5      -0.3637      1.00000
      6       1.8039      1.00000
      7       2.4525      1.00000
      8       3.2201      0.67186
      9       4.4263     -0.00000
     10       5.5100     -0.00000
     11       6.1336     -0.00000
     12       7.4688     -0.00000
     13       8.0981     -0.00000
     14       8.3999     -0.00000
     15       8.7083     -0.00000
     16       8.9199      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9880      1.00000
      2      -6.0615      1.00000
      3      -4.6605      1.00000
      4      -2.7738      1.00000
      5      -0.3637      1.00000
      6       1.8039      1.00000
      7       2.4525      1.00000
      8       3.2201      0.67183
      9       4.4263     -0.00000
     10       5.5100     -0.00000
     11       6.1336     -0.00000
     12       7.4688     -0.00000
     13       8.0981     -0.00000
     14       8.3998     -0.00000
     15       8.7086     -0.00000
     16       8.9204      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9880      1.00000
      2      -6.0615      1.00000
      3      -4.6605      1.00000
      4      -2.7738      1.00000
      5      -0.3637      1.00000
      6       1.8039      1.00000
      7       2.4525      1.00000
      8       3.2201      0.67185
      9       4.4263     -0.00000
     10       5.5100     -0.00000
     11       6.1336     -0.00000
     12       7.4688     -0.00000
     13       8.0982     -0.00000
     14       8.4004     -0.00000
     15       8.7083     -0.00000
     16       8.9206      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9880      1.00000
      2      -6.0615      1.00000
      3      -4.6605      1.00000
      4      -2.7738      1.00000
      5      -0.3637      1.00000
      6       1.8039      1.00000
      7       2.4525      1.00000
      8       3.2201      0.67185
      9       4.4263     -0.00000
     10       5.5100     -0.00000
     11       6.1336     -0.00000
     12       7.4688     -0.00000
     13       8.0981     -0.00000
     14       8.4001     -0.00000
     15       8.7082     -0.00000
     16       8.9209      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9880      1.00000
      2      -6.0615      1.00000
      3      -4.6605      1.00000
      4      -2.7738      1.00000
      5      -0.3637      1.00000
      6       1.8039      1.00000
      7       2.4525      1.00000
      8       3.2201      0.67185
      9       4.4263     -0.00000
     10       5.5100     -0.00000
     11       6.1336     -0.00000
     12       7.4688     -0.00000
     13       8.0983     -0.00000
     14       8.4000     -0.00000
     15       8.7079     -0.00000
     16       8.9201      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9880      1.00000
      2      -6.0615      1.00000
      3      -4.6605      1.00000
      4      -2.7738      1.00000
      5      -0.3637      1.00000
      6       1.8039      1.00000
      7       2.4525      1.00000
      8       3.2201      0.67183
      9       4.4263     -0.00000
     10       5.5100     -0.00000
     11       6.1336     -0.00000
     12       7.4688     -0.00000
     13       8.0983     -0.00000
     14       8.4004     -0.00000
     15       8.7084     -0.00000
     16       8.9271      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5652      1.00000
      2      -3.6431      1.00000
      3      -2.2595      1.00000
      4      -1.5462      1.00000
      5      -0.7738      1.00000
      6      -0.3586      1.00000
      7       0.8870      1.00000
      8       2.3068      1.00000
      9       2.8475      1.00634
     10       4.7196     -0.00000
     11       5.0881     -0.00000
     12       6.9091     -0.00000
     13       7.4678     -0.00000
     14       7.7793     -0.00000
     15       8.4230     -0.00000
     16       9.3388      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5652      1.00000
      2      -3.6431      1.00000
      3      -2.2595      1.00000
      4      -1.5462      1.00000
      5      -0.7738      1.00000
      6      -0.3586      1.00000
      7       0.8870      1.00000
      8       2.3068      1.00000
      9       2.8475      1.00634
     10       4.7196     -0.00000
     11       5.0881     -0.00000
     12       6.9091     -0.00000
     13       7.4678     -0.00000
     14       7.7793     -0.00000
     15       8.4230     -0.00000
     16       9.3711      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5652      1.00000
      2      -3.6431      1.00000
      3      -2.2595      1.00000
      4      -1.5462      1.00000
      5      -0.7738      1.00000
      6      -0.3586      1.00000
      7       0.8870      1.00000
      8       2.3068      1.00000
      9       2.8475      1.00634
     10       4.7196     -0.00000
     11       5.0881     -0.00000
     12       6.9091     -0.00000
     13       7.4678     -0.00000
     14       7.7793     -0.00000
     15       8.4232     -0.00000
     16       9.3706      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5652      1.00000
      2      -3.6431      1.00000
      3      -2.2595      1.00000
      4      -1.5462      1.00000
      5      -0.7738      1.00000
      6      -0.3586      1.00000
      7       0.8870      1.00000
      8       2.3068      1.00000
      9       2.8475      1.00634
     10       4.7196     -0.00000
     11       5.0881     -0.00000
     12       6.9091     -0.00000
     13       7.4678     -0.00000
     14       7.7793     -0.00000
     15       8.4231     -0.00000
     16       9.3240      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5652      1.00000
      2      -3.6431      1.00000
      3      -2.2595      1.00000
      4      -1.5462      1.00000
      5      -0.7738      1.00000
      6      -0.3586      1.00000
      7       0.8870      1.00000
      8       2.3068      1.00000
      9       2.8475      1.00634
     10       4.7196     -0.00000
     11       5.0881     -0.00000
     12       6.9091     -0.00000
     13       7.4678     -0.00000
     14       7.7793     -0.00000
     15       8.4231     -0.00000
     16       9.3227      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5652      1.00000
      2      -3.6431      1.00000
      3      -2.2595      1.00000
      4      -1.5462      1.00000
      5      -0.7738      1.00000
      6      -0.3586      1.00000
      7       0.8870      1.00000
      8       2.3068      1.00000
      9       2.8475      1.00634
     10       4.7196     -0.00000
     11       5.0881     -0.00000
     12       6.9091     -0.00000
     13       7.4678     -0.00000
     14       7.7793     -0.00000
     15       8.4234     -0.00000
     16       9.3465      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2894      1.00000
      2      -6.3631      1.00000
      3      -4.9630      1.00000
      4      -3.0739      1.00000
      5      -0.6400      1.00000
      6       1.9728      1.00000
      7       4.2597     -0.00000
      8       4.6671     -0.00000
      9       5.2941     -0.00000
     10       5.5594     -0.00000
     11       6.0961     -0.00000
     12       6.5868     -0.00000
     13       7.1202     -0.00000
     14       7.8527     -0.00000
     15       8.4172     -0.00000
     16       8.8463      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2894      1.00000
      2      -6.3631      1.00000
      3      -4.9630      1.00000
      4      -3.0739      1.00000
      5      -0.6400      1.00000
      6       1.9728      1.00000
      7       4.2597     -0.00000
      8       4.6671     -0.00000
      9       5.2941     -0.00000
     10       5.5594     -0.00000
     11       6.0961     -0.00000
     12       6.5868     -0.00000
     13       7.1202     -0.00000
     14       7.8499     -0.00000
     15       8.4159     -0.00000
     16       8.7315      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2894      1.00000
      2      -6.3631      1.00000
      3      -4.9630      1.00000
      4      -3.0739      1.00000
      5      -0.6400      1.00000
      6       1.9728      1.00000
      7       4.2597     -0.00000
      8       4.6671     -0.00000
      9       5.2941     -0.00000
     10       5.5594     -0.00000
     11       6.0961     -0.00000
     12       6.5868     -0.00000
     13       7.1202     -0.00000
     14       7.8514     -0.00000
     15       8.4154     -0.00000
     16       8.8845      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1685      1.00000
      2      -4.2444      1.00000
      3      -2.8504      1.00000
      4      -0.9932      1.00000
      5       0.7599      1.00000
      6       1.2151      1.00000
      7       2.0541      1.00000
      8       3.2238      0.65679
      9       3.7023     -0.00396
     10       4.2645     -0.00000
     11       4.6991     -0.00000
     12       5.1667     -0.00000
     13       6.2299     -0.00000
     14       7.2753     -0.00000
     15       7.6056     -0.00000
     16       7.9760     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1685      1.00000
      2      -4.2444      1.00000
      3      -2.8504      1.00000
      4      -0.9932      1.00000
      5       0.7599      1.00000
      6       1.2151      1.00000
      7       2.0541      1.00000
      8       3.2239      0.65678
      9       3.7023     -0.00396
     10       4.2645     -0.00000
     11       4.6991     -0.00000
     12       5.1667     -0.00000
     13       6.2299     -0.00000
     14       7.2753     -0.00000
     15       7.6057     -0.00000
     16       7.9761     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1685      1.00000
      2      -4.2444      1.00000
      3      -2.8504      1.00000
      4      -0.9932      1.00000
      5       0.7599      1.00000
      6       1.2151      1.00000
      7       2.0541      1.00000
      8       3.2239      0.65678
      9       3.7023     -0.00396
     10       4.2645     -0.00000
     11       4.6991     -0.00000
     12       5.1667     -0.00000
     13       6.2299     -0.00000
     14       7.2752     -0.00000
     15       7.6056     -0.00000
     16       7.9760     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1685      1.00000
      2      -4.2444      1.00000
      3      -2.8504      1.00000
      4      -0.9932      1.00000
      5       0.7599      1.00000
      6       1.2151      1.00000
      7       2.0541      1.00000
      8       3.2239      0.65679
      9       3.7023     -0.00396
     10       4.2645     -0.00000
     11       4.6991     -0.00000
     12       5.1667     -0.00000
     13       6.2299     -0.00000
     14       7.2753     -0.00000
     15       7.6056     -0.00000
     16       7.9760     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1685      1.00000
      2      -4.2444      1.00000
      3      -2.8504      1.00000
      4      -0.9932      1.00000
      5       0.7599      1.00000
      6       1.2151      1.00000
      7       2.0541      1.00000
      8       3.2239      0.65679
      9       3.7023     -0.00396
     10       4.2645     -0.00000
     11       4.6991     -0.00000
     12       5.1667     -0.00000
     13       6.2299     -0.00000
     14       7.2752     -0.00000
     15       7.6055     -0.00000
     16       7.9759     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1685      1.00000
      2      -4.2444      1.00000
      3      -2.8504      1.00000
      4      -0.9932      1.00000
      5       0.7599      1.00000
      6       1.2151      1.00000
      7       2.0541      1.00000
      8       3.2239      0.65678
      9       3.7023     -0.00396
     10       4.2645     -0.00000
     11       4.6991     -0.00000
     12       5.1667     -0.00000
     13       6.2299     -0.00000
     14       7.2753     -0.00000
     15       7.6055     -0.00000
     16       7.9760     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4570      1.00000
      2      -2.4192      1.00000
      3      -1.5417      1.00000
      4      -1.5290      1.00000
      5      -0.4103      1.00000
      6      -0.0045      1.00000
      7       1.5209      1.00000
      8       2.2113      1.00000
      9       3.3456      0.17989
     10       3.6849     -0.00539
     11       4.4253     -0.00000
     12       5.1211     -0.00000
     13       6.0777     -0.00000
     14       6.6787     -0.00000
     15       6.9380     -0.00000
     16       7.6654     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4570      1.00000
      2      -2.4192      1.00000
      3      -1.5417      1.00000
      4      -1.5290      1.00000
      5      -0.4103      1.00000
      6      -0.0045      1.00000
      7       1.5209      1.00000
      8       2.2113      1.00000
      9       3.3456      0.17989
     10       3.6849     -0.00539
     11       4.4253     -0.00000
     12       5.1211     -0.00000
     13       6.0777     -0.00000
     14       6.6787     -0.00000
     15       6.9380     -0.00000
     16       7.6656     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4570      1.00000
      2      -2.4192      1.00000
      3      -1.5417      1.00000
      4      -1.5290      1.00000
      5      -0.4103      1.00000
      6      -0.0045      1.00000
      7       1.5209      1.00000
      8       2.2113      1.00000
      9       3.3456      0.17988
     10       3.6849     -0.00539
     11       4.4253     -0.00000
     12       5.1211     -0.00000
     13       6.0777     -0.00000
     14       6.6787     -0.00000
     15       6.9380     -0.00000
     16       7.6654     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7351      1.00000
      2      -1.8273      1.00000
      3      -0.4881      1.00000
      4       0.2422      1.00000
      5       0.2931      1.00000
      6       0.9059      1.00000
      7       1.1017      1.00000
      8       1.3979      1.00000
      9       2.5413      1.00000
     10       2.5553      1.00000
     11       4.4344     -0.00000
     12       4.4513     -0.00000
     13       5.0706     -0.00000
     14       6.4663     -0.00000
     15       6.9810     -0.00000
     16       7.0045     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7351      1.00000
      2      -1.8273      1.00000
      3      -0.4881      1.00000
      4       0.2422      1.00000
      5       0.2931      1.00000
      6       0.9059      1.00000
      7       1.1017      1.00000
      8       1.3979      1.00000
      9       2.5413      1.00000
     10       2.5553      1.00000
     11       4.4344     -0.00000
     12       4.4513     -0.00000
     13       5.0706     -0.00000
     14       6.4663     -0.00000
     15       6.9810     -0.00000
     16       7.0045     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7351      1.00000
      2      -1.8273      1.00000
      3      -0.4881      1.00000
      4       0.2422      1.00000
      5       0.2931      1.00000
      6       0.9059      1.00000
      7       1.1017      1.00000
      8       1.3979      1.00000
      9       2.5413      1.00000
     10       2.5553      1.00000
     11       4.4344     -0.00000
     12       4.4513     -0.00000
     13       5.0706     -0.00000
     14       6.4663     -0.00000
     15       6.9810     -0.00000
     16       7.0045     -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
  8.062  13.762  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.762  23.486  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.470   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.470   0.000   0.000  15.768   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.062  13.762   0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.762  23.486   0.000  -0.003   0.000  -0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.470   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.470   0.000   0.000  15.768   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.564 -62.783   0.000  -0.032  -0.000  -0.000  -0.030   0.000
-62.783  33.529  -0.000   0.009   0.000   0.000   0.017  -0.000
  0.000  -0.000   2.102   0.000  -0.000  -0.326  -0.000   0.000
 -0.032   0.009   0.000   1.641   0.000  -0.000  -0.253  -0.000
 -0.000   0.000  -0.000   0.000   2.102   0.000  -0.000  -0.326
 -0.000   0.000  -0.326  -0.000   0.000   0.051   0.000  -0.000
 -0.030   0.017  -0.000  -0.253  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.326  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    202.5907: real time    204.0448
    FORNL :  cpu time      0.4511: real time      0.4568
    FORCOR:  cpu time      1.9676: real time      1.9787
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.441E-05 -.345E-05 0.182E+03   0.438E-13 0.280E-13 -.181E+03   0.422E-05 0.397E-05 -.130E+01
   -.463E-06 -.170E-05 0.908E+02   -.162E-14 0.108E-14 -.909E+02   0.121E-05 0.187E-05 0.159E+00
   0.180E-05 -.111E-05 -.502E+00   -.141E-12 -.809E-13 0.495E+00   -.226E-05 0.126E-05 0.225E-01
   0.238E-05 -.982E-05 -.916E+02   0.136E-12 0.793E-13 0.916E+02   -.427E-05 0.969E-05 -.937E-02
   0.309E-05 -.826E-05 -.181E+03   -.467E-13 -.243E-13 0.180E+03   -.242E-05 0.112E-04 0.114E+01
 -----------------------------------------------------------------------------------------------
   0.304E-05 -.254E-04 -.160E-01   -.971E-14 0.313E-14 -.568E-13   -.352E-05 0.280E-04 0.134E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000000     -0.129132
      0.00000      0.00000      2.33311         0.000001     -0.000001      0.046458
      1.42873      0.82488      4.66535        -0.000001     -0.000001      0.014677
      2.85746      1.64976      7.00109        -0.000000     -0.000000      0.039292
      0.00000      0.00000      9.36940         0.000001      0.000002      0.028705
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000004     -0.002316


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89688769 eV

  energy  without entropy=      -13.88785719  energy(sigma->0) =      -13.89387753
 
 d Force = 0.3897512E-03[ 0.332E-03, 0.447E-03]  d Energy = 0.4027954E-03-0.130E-04
 d Force = 0.1541529E+01[ 0.154E+01, 0.154E+01]  d Ewald  = 0.1541529E+01-0.335E-07


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


    POTLOK:  cpu time      1.9669: real time      1.9782


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.125E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   6.2320
 eigenvalue spectrum of G is  6.2320


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


    WAVPRE:  cpu time      0.0061: real time      0.0458
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0689: real time      0.0692
    POTLOK:  cpu time      1.9660: real time      1.9779
    EDDIAG:  cpu time    277.5956: real time    279.9302
    CHARGE:  cpu time      0.2028: real time      0.2047
 writing wavefunctions
     LOOP+:  cpu time   3292.0263: real time   3319.6907


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


    POTLOK:  cpu time      0.7563: real time      0.7620
    SETDIJ:  cpu time      1.2351: real time      1.2404
    TRIAL :  cpu time    278.2517: real time    280.6321
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2039: real time      0.2058
    --------------------------------------------
      LOOP:  cpu time    280.4580: real time    282.8521

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9300744E-03  (-0.6293781E-03)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0024437 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.89442854
  -Hartree energ DENC   =      -696.21377768
  -exchange      EXHF   =        33.24551386
  -V(xc)+E(xc)   XCENC  =       -83.55280018
  PAW double counting   =    102836.04697281  -102735.09261443
  entropy T*S    EENTRO =        -0.00905198
  eigenvalues    EBANDS =       -34.79603228
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89594976 eV

  energy without entropy =      -13.88689777  energy(sigma->0) =      -13.89293243
  exchange ACFDT corr.  =        -0.00936881  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7281
    SETDIJ:  cpu time      1.2344: real time      1.2399
    TRIAL :  cpu time    278.1892: real time    280.5685
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2033: real time      0.2050
    --------------------------------------------
      LOOP:  cpu time    280.3531: real time    282.7450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5070211E-03  (-0.5587889E-03)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0024442 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.89442854
  -Hartree energ DENC   =      -696.09355850
  -exchange      EXHF   =        33.24410186
  -V(xc)+E(xc)   XCENC  =       -83.55327730
  PAW double counting   =    102832.26503238  -102731.31065977
  entropy T*S    EENTRO =        -0.00908867
  eigenvalues    EBANDS =       -34.91485625
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89645678 eV

  energy without entropy =      -13.88736811  energy(sigma->0) =      -13.89342722
  exchange ACFDT corr.  =        -0.00939196  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7219: real time      0.7276
    SETDIJ:  cpu time      1.2355: real time      1.2411
    TRIAL :  cpu time    278.1221: real time    280.5046
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2038: real time      0.2054
    --------------------------------------------
      LOOP:  cpu time    280.2867: real time    282.6822

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4262583E-03  (-0.2986538E-03)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0024484 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.89442854
  -Hartree energ DENC   =      -695.99245094
  -exchange      EXHF   =        33.24263962
  -V(xc)+E(xc)   XCENC  =       -83.55376551
  PAW double counting   =    102828.52228763  -102727.56791905
  entropy T*S    EENTRO =        -0.00911127
  eigenvalues    EBANDS =       -35.01439890
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89688304 eV

  energy without entropy =      -13.88777177  energy(sigma->0) =      -13.89384595
  exchange ACFDT corr.  =        -0.00942174  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7283
    SETDIJ:  cpu time      1.2362: real time      1.2416
    TRIAL :  cpu time    278.9881: real time    281.3716
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2033: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time    281.1537: real time    283.5499

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2196712E-03  (-0.1569585E-03)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0024539 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.89442854
  -Hartree energ DENC   =      -695.95771264
  -exchange      EXHF   =        33.24186920
  -V(xc)+E(xc)   XCENC  =       -83.55402828
  PAW double counting   =    102828.28083971  -102727.32649897
  entropy T*S    EENTRO =        -0.00911459
  eigenvalues    EBANDS =       -35.04827324
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89710271 eV

  energy without entropy =      -13.88798812  energy(sigma->0) =      -13.89406451
  exchange ACFDT corr.  =        -0.00943755  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7282
    SETDIJ:  cpu time      1.2347: real time      1.2403
    TRIAL :  cpu time    278.0357: real time    280.4174
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2025: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time    280.1990: real time    282.5938

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1160369E-03  (-0.7690161E-04)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0024571 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.89442854
  -Hartree energ DENC   =      -695.96694932
  -exchange      EXHF   =        33.24176141
  -V(xc)+E(xc)   XCENC  =       -83.55406737
  PAW double counting   =    102833.37821507  -102732.42397399
  entropy T*S    EENTRO =        -0.00911034
  eigenvalues    EBANDS =       -35.03890273
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89721874 eV

  energy without entropy =      -13.88810840  energy(sigma->0) =      -13.89418196
  exchange ACFDT corr.  =        -0.00943560  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7224: real time      0.7281
    SETDIJ:  cpu time      1.2380: real time      1.2434
    TRIAL :  cpu time    278.8057: real time    281.1797
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2028: real time      0.2044
    --------------------------------------------
      LOOP:  cpu time    280.9725: real time    283.3591

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5750875E-04  (-0.3837225E-04)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0024569 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.89442854
  -Hartree energ DENC   =      -695.99068184
  -exchange      EXHF   =        33.24197718
  -V(xc)+E(xc)   XCENC  =       -83.55399690
  PAW double counting   =    102842.67168123  -102741.71749157
  entropy T*S    EENTRO =        -0.00910649
  eigenvalues    EBANDS =       -35.01546680
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89727625 eV

  energy without entropy =      -13.88816976  energy(sigma->0) =      -13.89424075
  exchange ACFDT corr.  =        -0.00942736  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7279
    SETDIJ:  cpu time      1.2432: real time      1.2487
    TRIAL :  cpu time    277.8121: real time    280.1900
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2029: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time    279.9842: real time    282.3752

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2830457E-04  (-0.2042580E-04)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0024541 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.89442854
  -Hartree energ DENC   =      -696.01002231
  -exchange      EXHF   =        33.24221952
  -V(xc)+E(xc)   XCENC  =       -83.55391369
  PAW double counting   =    102854.14779722  -102753.19360551
  entropy T*S    EENTRO =        -0.00910518
  eigenvalues    EBANDS =       -34.99648608
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89730456 eV

  energy without entropy =      -13.88819938  energy(sigma->0) =      -13.89426950
  exchange ACFDT corr.  =        -0.00942077  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7281
    SETDIJ:  cpu time      1.2328: real time      1.2383
    TRIAL :  cpu time    278.9259: real time    281.3110
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2031: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time    281.0879: real time    283.4856

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1645091E-04  (-0.1337191E-04)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0024500 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.89442854
  -Hartree energ DENC   =      -696.01891349
  -exchange      EXHF   =        33.24235363
  -V(xc)+E(xc)   XCENC  =       -83.55386684
  PAW double counting   =    102865.93062153  -102764.97643438
  entropy T*S    EENTRO =        -0.00910712
  eigenvalues    EBANDS =       -34.98778907
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89732101 eV

  energy without entropy =      -13.88821389  energy(sigma->0) =      -13.89428530
  exchange ACFDT corr.  =        -0.00941783  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7219: real time      0.7276
    SETDIJ:  cpu time      1.2459: real time      1.2513
    TRIAL :  cpu time    277.2276: real time    279.6040
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2031: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time    279.4019: real time    281.7911

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1095766E-04  (-0.8861275E-05)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0024454 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.89442854
  -Hartree energ DENC   =      -696.01969232
  -exchange      EXHF   =        33.24236810
  -V(xc)+E(xc)   XCENC  =       -83.55386196
  PAW double counting   =    102876.77490532  -102775.82074066
  entropy T*S    EENTRO =        -0.00911076
  eigenvalues    EBANDS =       -34.98701610
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89733197 eV

  energy without entropy =      -13.88822120  energy(sigma->0) =      -13.89429504
  exchange ACFDT corr.  =        -0.00941853  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7283
    SETDIJ:  cpu time      1.2452: real time      1.2505
    TRIAL :  cpu time    277.7918: real time    280.1754
    CORREC:  cpu time      0.0029: real time      0.0029
    EDDIAG:  cpu time    278.0659: real time    280.3946
    CHARGE:  cpu time      0.2029: real time      0.2045
    --------------------------------------------
      LOOP:  cpu time    558.0320: real time    562.7568

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7152528E-05  (-0.5026908E-05)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0024410 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       397.89442854
  -Hartree energ DENC   =      -696.01553291
  -exchange      EXHF   =        33.24223481
  -V(xc)+E(xc)   XCENC  =       -83.55388228
  PAW double counting   =    102886.33878015  -102785.38461579
  entropy T*S    EENTRO =        -0.00911362
  eigenvalues    EBANDS =       -34.99109957
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89733912 eV

  energy without entropy =      -13.88822549  energy(sigma->0) =      -13.89430124
  exchange ACFDT corr.  =        -0.00942078  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0694


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7546       2 -69.7988       3 -69.8803       4 -69.7893       5 -69.7556
 
 
 
 E-fermi :   3.2654     XC(G=0):  -5.1198     alpha+bet : -8.9779

 Fermi energy:         3.2654329687

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8950      1.00000
      2      -9.9744      1.00000
      3      -8.5878      1.00000
      4      -6.7186      1.00000
      5      -4.3209      1.00000
      6      -1.5556      1.00000
      7       1.6314      1.00000
      8       4.6365     -0.00000
      9       5.3900     -0.00000
     10       7.9204     -0.00000
     11       7.9880     -0.00000
     12      11.8893      0.00000
     13      12.1866      0.00000
     14      16.0671      0.00000
     15      16.2350      0.00000
     16      16.4408      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5946      1.00000
      2      -9.6736      1.00000
      3      -8.2857      1.00000
      4      -6.4140      1.00000
      5      -4.0093      1.00000
      6      -1.2513      1.00000
      7       1.9401      1.00000
      8       4.8999     -0.00000
      9       5.6412     -0.00000
     10       8.1614     -0.00000
     11       8.2249     -0.00000
     12      12.0222      0.00000
     13      12.2866      0.00000
     14      12.4805      0.00000
     15      13.2489      0.00000
     16      14.0567      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5946      1.00000
      2      -9.6736      1.00000
      3      -8.2857      1.00000
      4      -6.4140      1.00000
      5      -4.0093      1.00000
      6      -1.2513      1.00000
      7       1.9401      1.00000
      8       4.8999     -0.00000
      9       5.6412     -0.00000
     10       8.1614     -0.00000
     11       8.2249     -0.00000
     12      12.0222      0.00000
     13      12.2866      0.00000
     14      12.4805      0.00000
     15      13.2499      0.00000
     16      14.0165      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5946      1.00000
      2      -9.6736      1.00000
      3      -8.2857      1.00000
      4      -6.4140      1.00000
      5      -4.0093      1.00000
      6      -1.2513      1.00000
      7       1.9401      1.00000
      8       4.8999     -0.00000
      9       5.6412     -0.00000
     10       8.1614     -0.00000
     11       8.2249     -0.00000
     12      12.0222      0.00000
     13      12.2866      0.00000
     14      12.4805      0.00000
     15      13.2491      0.00000
     16      14.0748      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6929      1.00000
      2      -8.7709      1.00000
      3      -7.3792      1.00000
      4      -5.5004      1.00000
      5      -3.0779      1.00000
      6      -0.3424      1.00000
      7       2.8320      1.00451
      8       5.6389     -0.00000
      9       6.3787     -0.00000
     10       8.0012     -0.00000
     11       8.7525      0.00000
     12       8.9105      0.00000
     13       9.3308      0.00000
     14      10.0733      0.00000
     15      11.5923      0.00000
     16      12.5202      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6929      1.00000
      2      -8.7709      1.00000
      3      -7.3792      1.00000
      4      -5.5004      1.00000
      5      -3.0779      1.00000
      6      -0.3424      1.00000
      7       2.8320      1.00451
      8       5.6389     -0.00000
      9       6.3787     -0.00000
     10       8.0012     -0.00000
     11       8.7525      0.00000
     12       8.9105      0.00000
     13       9.3308      0.00000
     14      10.0733      0.00000
     15      11.5919      0.00000
     16      12.6615      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6929      1.00000
      2      -8.7709      1.00000
      3      -7.3792      1.00000
      4      -5.5004      1.00000
      5      -3.0779      1.00000
      6      -0.3424      1.00000
      7       2.8320      1.00451
      8       5.6389     -0.00000
      9       6.3787     -0.00000
     10       8.0012     -0.00000
     11       8.7525      0.00000
     12       8.9105      0.00000
     13       9.3308      0.00000
     14      10.0733      0.00000
     15      11.5933      0.00000
     16      12.7462      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1879      1.00000
      2      -7.2643      1.00000
      3      -5.8669      1.00000
      4      -3.9804      1.00000
      5      -1.5457      1.00000
      6       1.1237      1.00000
      7       3.5605     -0.02875
      8       4.4286     -0.00000
      9       5.0232     -0.00000
     10       6.0812     -0.00000
     11       7.0969     -0.00000
     12       7.6670     -0.00000
     13       7.8397     -0.00000
     14       9.7659      0.00000
     15      10.1278      0.00000
     16      10.3714      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1879      1.00000
      2      -7.2643      1.00000
      3      -5.8669      1.00000
      4      -3.9804      1.00000
      5      -1.5457      1.00000
      6       1.1237      1.00000
      7       3.5605     -0.02875
      8       4.4286     -0.00000
      9       5.0232     -0.00000
     10       6.0812     -0.00000
     11       7.0969     -0.00000
     12       7.6670     -0.00000
     13       7.8397     -0.00000
     14       9.7659      0.00000
     15      10.1278      0.00000
     16      10.3717      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1879      1.00000
      2      -7.2643      1.00000
      3      -5.8669      1.00000
      4      -3.9804      1.00000
      5      -1.5457      1.00000
      6       1.1237      1.00000
      7       3.5605     -0.02875
      8       4.4286     -0.00000
      9       5.0232     -0.00000
     10       6.0812     -0.00000
     11       7.0969     -0.00000
     12       7.6670     -0.00000
     13       7.8397     -0.00000
     14       9.7659      0.00000
     15      10.1277      0.00000
     16      10.3714      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0740      1.00000
      2      -5.1498      1.00000
      3      -3.7510      1.00000
      4      -1.8834      1.00000
      5      -0.1284      1.00000
      6       0.3513      1.00000
      7       1.2080      1.00000
      8       2.4643      1.00000
      9       3.4010      0.04775
     10       4.2199     -0.00000
     11       6.2453     -0.00000
     12       6.5818     -0.00000
     13       8.6111     -0.00000
     14       9.0323      0.00000
     15       9.3993      0.00000
     16      10.6891      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0740      1.00000
      2      -5.1498      1.00000
      3      -3.7510      1.00000
      4      -1.8834      1.00000
      5      -0.1284      1.00000
      6       0.3513      1.00000
      7       1.2080      1.00000
      8       2.4643      1.00000
      9       3.4010      0.04775
     10       4.2199     -0.00000
     11       6.2453     -0.00000
     12       6.5818     -0.00000
     13       8.6111     -0.00000
     14       9.0323      0.00000
     15       9.3992      0.00000
     16      10.7116      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0740      1.00000
      2      -5.1498      1.00000
      3      -3.7510      1.00000
      4      -1.8834      1.00000
      5      -0.1284      1.00000
      6       0.3513      1.00000
      7       1.2080      1.00000
      8       2.4643      1.00000
      9       3.4010      0.04774
     10       4.2199     -0.00000
     11       6.2453     -0.00000
     12       6.5818     -0.00000
     13       8.6111     -0.00000
     14       9.0323      0.00000
     15       9.3992      0.00000
     16      10.6147      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3652      1.00000
      2      -3.3315      1.00000
      3      -2.4464      1.00000
      4      -2.4319      1.00000
      5      -1.2895      1.00000
      6      -0.8831      1.00000
      7       0.6652      1.00000
      8       1.3766      1.00000
      9       3.3997      0.05000
     10       3.5079     -0.03544
     11       5.7084     -0.00000
     12       6.0393     -0.00000
     13       8.4013     -0.00000
     14       8.8723      0.00000
     15      10.5376      0.00000
     16      11.1401      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3652      1.00000
      2      -3.3315      1.00000
      3      -2.4464      1.00000
      4      -2.4319      1.00000
      5      -1.2895      1.00000
      6      -0.8831      1.00000
      7       0.6652      1.00000
      8       1.3766      1.00000
      9       3.3997      0.05000
     10       3.5079     -0.03544
     11       5.7084     -0.00000
     12       6.0393     -0.00000
     13       8.4013     -0.00000
     14       8.8722      0.00000
     15      10.2722      0.00000
     16      10.5736      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3652      1.00000
      2      -3.3315      1.00000
      3      -2.4464      1.00000
      4      -2.4319      1.00000
      5      -1.2895      1.00000
      6      -0.8831      1.00000
      7       0.6652      1.00000
      8       1.3766      1.00000
      9       3.3997      0.05000
     10       3.5079     -0.03544
     11       5.7084     -0.00000
     12       6.0393     -0.00000
     13       8.4013     -0.00000
     14       8.8722      0.00000
     15      10.3310      0.00000
     16      10.5883      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9935      1.00000
      2      -9.0719      1.00000
      3      -7.6814      1.00000
      4      -5.8049      1.00000
      5      -3.3878      1.00000
      6      -0.6444      1.00000
      7       2.5423      1.00000
      8       5.4109     -0.00000
      9       6.1390     -0.00000
     10       8.6089     -0.00000
     11       8.6334     -0.00000
     12      10.4804      0.00000
     13      10.5311      0.00000
     14      11.0235      0.00000
     15      11.1856      0.00000
     16      12.0531      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9935      1.00000
      2      -9.0719      1.00000
      3      -7.6814      1.00000
      4      -5.8049      1.00000
      5      -3.3878      1.00000
      6      -0.6444      1.00000
      7       2.5423      1.00000
      8       5.4109     -0.00000
      9       6.1390     -0.00000
     10       8.6089     -0.00000
     11       8.6334     -0.00000
     12      10.4804      0.00000
     13      10.5312      0.00000
     14      11.0251      0.00000
     15      11.1819      0.00000
     16      12.1040      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9935      1.00000
      2      -9.0719      1.00000
      3      -7.6814      1.00000
      4      -5.8049      1.00000
      5      -3.3878      1.00000
      6      -0.6444      1.00000
      7       2.5423      1.00000
      8       5.4109     -0.00000
      9       6.1390     -0.00000
     10       8.6089     -0.00000
     11       8.6334     -0.00000
     12      10.4804      0.00000
     13      10.5310      0.00000
     14      11.0235      0.00000
     15      11.1831      0.00000
     16      12.0592      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7902      1.00000
      2      -7.8672      1.00000
      3      -6.4720      1.00000
      4      -4.5877      1.00000
      5      -2.1537      1.00000
      6       0.5537      1.00000
      7       3.6458     -0.01081
      8       5.8540     -0.00000
      9       6.7064     -0.00000
     10       7.0468     -0.00000
     11       7.2099     -0.00000
     12       8.2228     -0.00000
     13       8.7979      0.00000
     14       9.3967      0.00000
     15       9.7988      0.00000
     16       9.9721      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7902      1.00000
      2      -7.8672      1.00000
      3      -6.4720      1.00000
      4      -4.5877      1.00000
      5      -2.1537      1.00000
      6       0.5537      1.00000
      7       3.6458     -0.01081
      8       5.8540     -0.00000
      9       6.7064     -0.00000
     10       7.0468     -0.00000
     11       7.2099     -0.00000
     12       8.2228     -0.00000
     13       8.7980      0.00000
     14       9.3933      0.00000
     15       9.7922      0.00000
     16       9.9704      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7902      1.00000
      2      -7.8672      1.00000
      3      -6.4720      1.00000
      4      -4.5877      1.00000
      5      -2.1537      1.00000
      6       0.5537      1.00000
      7       3.6458     -0.01081
      8       5.8540     -0.00000
      9       6.7064     -0.00000
     10       7.0468     -0.00000
     11       7.2099     -0.00000
     12       8.2228     -0.00000
     13       8.7992      0.00000
     14       9.4043      0.00000
     15       9.7982      0.00000
     16       9.9537      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7902      1.00000
      2      -7.8672      1.00000
      3      -6.4720      1.00000
      4      -4.5877      1.00000
      5      -2.1537      1.00000
      6       0.5537      1.00000
      7       3.6458     -0.01081
      8       5.8540     -0.00000
      9       6.7064     -0.00000
     10       7.0468     -0.00000
     11       7.2099     -0.00000
     12       8.2228     -0.00000
     13       8.7979      0.00000
     14       9.3902      0.00000
     15       9.7953      0.00000
     16       9.9713      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7902      1.00000
      2      -7.8672      1.00000
      3      -6.4720      1.00000
      4      -4.5877      1.00000
      5      -2.1537      1.00000
      6       0.5537      1.00000
      7       3.6458     -0.01081
      8       5.8540     -0.00000
      9       6.7064     -0.00000
     10       7.0468     -0.00000
     11       7.2099     -0.00000
     12       8.2228     -0.00000
     13       8.7978      0.00000
     14       9.3878      0.00000
     15       9.8010      0.00000
     16       9.9553      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7902      1.00000
      2      -7.8672      1.00000
      3      -6.4720      1.00000
      4      -4.5877      1.00000
      5      -2.1537      1.00000
      6       0.5537      1.00000
      7       3.6458     -0.01081
      8       5.8540     -0.00000
      9       6.7064     -0.00000
     10       7.0468     -0.00000
     11       7.2099     -0.00000
     12       8.2228     -0.00000
     13       8.7979      0.00000
     14       9.3881      0.00000
     15       9.7961      0.00000
     16       9.9204      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9803      1.00000
      2      -6.0561      1.00000
      3      -4.6567      1.00000
      4      -2.7713      1.00000
      5      -0.3677      1.00000
      6       1.8091      1.00000
      7       2.4558      1.00000
      8       3.2238      0.67218
      9       4.4297     -0.00000
     10       5.5044     -0.00000
     11       6.1361     -0.00000
     12       7.4723     -0.00000
     13       8.0970     -0.00000
     14       8.3981     -0.00000
     15       8.7069     -0.00000
     16       8.9209      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9803      1.00000
      2      -6.0561      1.00000
      3      -4.6567      1.00000
      4      -2.7713      1.00000
      5      -0.3677      1.00000
      6       1.8091      1.00000
      7       2.4558      1.00000
      8       3.2238      0.67219
      9       4.4297     -0.00000
     10       5.5044     -0.00000
     11       6.1361     -0.00000
     12       7.4723     -0.00000
     13       8.0970     -0.00000
     14       8.3983     -0.00000
     15       8.7068     -0.00000
     16       8.9209      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9803      1.00000
      2      -6.0561      1.00000
      3      -4.6567      1.00000
      4      -2.7713      1.00000
      5      -0.3677      1.00000
      6       1.8091      1.00000
      7       2.4558      1.00000
      8       3.2238      0.67218
      9       4.4297     -0.00000
     10       5.5044     -0.00000
     11       6.1361     -0.00000
     12       7.4723     -0.00000
     13       8.0972     -0.00000
     14       8.3983     -0.00000
     15       8.7078     -0.00000
     16       8.9393      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9803      1.00000
      2      -6.0561      1.00000
      3      -4.6567      1.00000
      4      -2.7713      1.00000
      5      -0.3677      1.00000
      6       1.8091      1.00000
      7       2.4558      1.00000
      8       3.2238      0.67218
      9       4.4297     -0.00000
     10       5.5044     -0.00000
     11       6.1361     -0.00000
     12       7.4723     -0.00000
     13       8.0970     -0.00000
     14       8.3981     -0.00000
     15       8.7066     -0.00000
     16       8.9209      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9803      1.00000
      2      -6.0561      1.00000
      3      -4.6567      1.00000
      4      -2.7713      1.00000
      5      -0.3677      1.00000
      6       1.8091      1.00000
      7       2.4558      1.00000
      8       3.2238      0.67218
      9       4.4297     -0.00000
     10       5.5044     -0.00000
     11       6.1361     -0.00000
     12       7.4723     -0.00000
     13       8.0970     -0.00000
     14       8.3981     -0.00000
     15       8.7066     -0.00000
     16       8.9208      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9803      1.00000
      2      -6.0561      1.00000
      3      -4.6567      1.00000
      4      -2.7713      1.00000
      5      -0.3677      1.00000
      6       1.8091      1.00000
      7       2.4558      1.00000
      8       3.2238      0.67219
      9       4.4297     -0.00000
     10       5.5044     -0.00000
     11       6.1361     -0.00000
     12       7.4723     -0.00000
     13       8.0970     -0.00000
     14       8.3982     -0.00000
     15       8.7065     -0.00000
     16       8.9221      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5575      1.00000
      2      -3.6377      1.00000
      3      -2.2557      1.00000
      4      -1.5385      1.00000
      5      -0.7686      1.00000
      6      -0.3554      1.00000
      7       0.8900      1.00000
      8       2.3037      1.00000
      9       2.8487      1.00605
     10       4.7190     -0.00000
     11       5.0845     -0.00000
     12       6.9136     -0.00000
     13       7.4673     -0.00000
     14       7.7788     -0.00000
     15       8.4229     -0.00000
     16       9.3351      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5575      1.00000
      2      -3.6377      1.00000
      3      -2.2557      1.00000
      4      -1.5385      1.00000
      5      -0.7686      1.00000
      6      -0.3554      1.00000
      7       0.8900      1.00000
      8       2.3037      1.00000
      9       2.8487      1.00605
     10       4.7190     -0.00000
     11       5.0845     -0.00000
     12       6.9136     -0.00000
     13       7.4673     -0.00000
     14       7.7788     -0.00000
     15       8.4229     -0.00000
     16       9.3526      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5575      1.00000
      2      -3.6377      1.00000
      3      -2.2557      1.00000
      4      -1.5385      1.00000
      5      -0.7686      1.00000
      6      -0.3554      1.00000
      7       0.8900      1.00000
      8       2.3037      1.00000
      9       2.8487      1.00605
     10       4.7190     -0.00000
     11       5.0845     -0.00000
     12       6.9136     -0.00000
     13       7.4673     -0.00000
     14       7.7788     -0.00000
     15       8.4237     -0.00000
     16       9.3432      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5575      1.00000
      2      -3.6377      1.00000
      3      -2.2557      1.00000
      4      -1.5385      1.00000
      5      -0.7686      1.00000
      6      -0.3554      1.00000
      7       0.8900      1.00000
      8       2.3037      1.00000
      9       2.8487      1.00605
     10       4.7190     -0.00000
     11       5.0845     -0.00000
     12       6.9136     -0.00000
     13       7.4673     -0.00000
     14       7.7788     -0.00000
     15       8.4229     -0.00000
     16       9.4071      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5575      1.00000
      2      -3.6377      1.00000
      3      -2.2557      1.00000
      4      -1.5385      1.00000
      5      -0.7686      1.00000
      6      -0.3554      1.00000
      7       0.8900      1.00000
      8       2.3037      1.00000
      9       2.8487      1.00605
     10       4.7190     -0.00000
     11       5.0845     -0.00000
     12       6.9136     -0.00000
     13       7.4673     -0.00000
     14       7.7788     -0.00000
     15       8.4229     -0.00000
     16       9.4228      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5575      1.00000
      2      -3.6377      1.00000
      3      -2.2557      1.00000
      4      -1.5385      1.00000
      5      -0.7686      1.00000
      6      -0.3554      1.00000
      7       0.8900      1.00000
      8       2.3037      1.00000
      9       2.8487      1.00605
     10       4.7190     -0.00000
     11       5.0845     -0.00000
     12       6.9136     -0.00000
     13       7.4673     -0.00000
     14       7.7788     -0.00000
     15       8.4229     -0.00000
     16       9.3254      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2818      1.00000
      2      -6.3578      1.00000
      3      -4.9592      1.00000
      4      -3.0714      1.00000
      5      -0.6442      1.00000
      6       1.9729      1.00000
      7       4.2638     -0.00000
      8       4.6743     -0.00000
      9       5.2967     -0.00000
     10       5.5648     -0.00000
     11       6.0951     -0.00000
     12       6.5907     -0.00000
     13       7.1225     -0.00000
     14       7.8461     -0.00000
     15       8.4142     -0.00000
     16       8.7216      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2818      1.00000
      2      -6.3578      1.00000
      3      -4.9592      1.00000
      4      -3.0714      1.00000
      5      -0.6442      1.00000
      6       1.9729      1.00000
      7       4.2638     -0.00000
      8       4.6743     -0.00000
      9       5.2967     -0.00000
     10       5.5648     -0.00000
     11       6.0951     -0.00000
     12       6.5907     -0.00000
     13       7.1225     -0.00000
     14       7.8500     -0.00000
     15       8.4139     -0.00000
     16       8.8232      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2818      1.00000
      2      -6.3578      1.00000
      3      -4.9592      1.00000
      4      -3.0714      1.00000
      5      -0.6442      1.00000
      6       1.9729      1.00000
      7       4.2638     -0.00000
      8       4.6743     -0.00000
      9       5.2967     -0.00000
     10       5.5648     -0.00000
     11       6.0951     -0.00000
     12       6.5907     -0.00000
     13       7.1225     -0.00000
     14       7.8455     -0.00000
     15       8.4158     -0.00000
     16       8.6938     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1607      1.00000
      2      -4.2390      1.00000
      3      -2.8466      1.00000
      4      -0.9904      1.00000
      5       0.7663      1.00000
      6       1.2163      1.00000
      7       2.0567      1.00000
      8       3.2278      0.65685
      9       3.7078     -0.00381
     10       4.2672     -0.00000
     11       4.7024     -0.00000
     12       5.1693     -0.00000
     13       6.2325     -0.00000
     14       7.2692     -0.00000
     15       7.6009     -0.00000
     16       7.9775     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1607      1.00000
      2      -4.2390      1.00000
      3      -2.8466      1.00000
      4      -0.9904      1.00000
      5       0.7663      1.00000
      6       1.2163      1.00000
      7       2.0567      1.00000
      8       3.2278      0.65686
      9       3.7078     -0.00381
     10       4.2672     -0.00000
     11       4.7024     -0.00000
     12       5.1693     -0.00000
     13       6.2325     -0.00000
     14       7.2692     -0.00000
     15       7.6009     -0.00000
     16       7.9770     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1607      1.00000
      2      -4.2390      1.00000
      3      -2.8466      1.00000
      4      -0.9904      1.00000
      5       0.7663      1.00000
      6       1.2163      1.00000
      7       2.0567      1.00000
      8       3.2278      0.65685
      9       3.7078     -0.00381
     10       4.2672     -0.00000
     11       4.7024     -0.00000
     12       5.1693     -0.00000
     13       6.2325     -0.00000
     14       7.2692     -0.00000
     15       7.6009     -0.00000
     16       7.9770     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1607      1.00000
      2      -4.2390      1.00000
      3      -2.8466      1.00000
      4      -0.9904      1.00000
      5       0.7663      1.00000
      6       1.2163      1.00000
      7       2.0567      1.00000
      8       3.2278      0.65685
      9       3.7078     -0.00381
     10       4.2672     -0.00000
     11       4.7024     -0.00000
     12       5.1693     -0.00000
     13       6.2325     -0.00000
     14       7.2692     -0.00000
     15       7.6009     -0.00000
     16       7.9770     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1607      1.00000
      2      -4.2390      1.00000
      3      -2.8466      1.00000
      4      -0.9904      1.00000
      5       0.7663      1.00000
      6       1.2163      1.00000
      7       2.0567      1.00000
      8       3.2278      0.65685
      9       3.7078     -0.00381
     10       4.2672     -0.00000
     11       4.7024     -0.00000
     12       5.1693     -0.00000
     13       6.2325     -0.00000
     14       7.2692     -0.00000
     15       7.6009     -0.00000
     16       7.9770     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1607      1.00000
      2      -4.2390      1.00000
      3      -2.8466      1.00000
      4      -0.9904      1.00000
      5       0.7663      1.00000
      6       1.2163      1.00000
      7       2.0567      1.00000
      8       3.2278      0.65686
      9       3.7078     -0.00381
     10       4.2672     -0.00000
     11       4.7024     -0.00000
     12       5.1693     -0.00000
     13       6.2325     -0.00000
     14       7.2692     -0.00000
     15       7.6010     -0.00000
     16       7.9770     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4492      1.00000
      2      -2.4111      1.00000
      3      -1.5359      1.00000
      4      -1.5238      1.00000
      5      -0.4061      1.00000
      6      -0.0007      1.00000
      7       1.5240      1.00000
      8       2.2132      1.00000
      9       3.3527      0.16725
     10       3.6860     -0.00566
     11       4.4224     -0.00000
     12       5.1212     -0.00000
     13       6.0798     -0.00000
     14       6.6786     -0.00000
     15       6.9368     -0.00000
     16       7.6672     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4492      1.00000
      2      -2.4111      1.00000
      3      -1.5359      1.00000
      4      -1.5238      1.00000
      5      -0.4061      1.00000
      6      -0.0007      1.00000
      7       1.5240      1.00000
      8       2.2132      1.00000
      9       3.3527      0.16725
     10       3.6860     -0.00566
     11       4.4224     -0.00000
     12       5.1212     -0.00000
     13       6.0798     -0.00000
     14       6.6786     -0.00000
     15       6.9368     -0.00000
     16       7.6672     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4492      1.00000
      2      -2.4111      1.00000
      3      -1.5359      1.00000
      4      -1.5238      1.00000
      5      -0.4061      1.00000
      6      -0.0007      1.00000
      7       1.5240      1.00000
      8       2.2132      1.00000
      9       3.3527      0.16725
     10       3.6860     -0.00566
     11       4.4224     -0.00000
     12       5.1212     -0.00000
     13       6.0798     -0.00000
     14       6.6786     -0.00000
     15       6.9368     -0.00000
     16       7.6672     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7271      1.00000
      2      -1.8218      1.00000
      3      -0.4840      1.00000
      4       0.2503      1.00000
      5       0.3013      1.00000
      6       0.9116      1.00000
      7       1.1067      1.00000
      8       1.4020      1.00000
      9       2.5434      1.00000
     10       2.5600      1.00000
     11       4.4310     -0.00000
     12       4.4532     -0.00000
     13       5.0717     -0.00000
     14       6.4656     -0.00000
     15       6.9757     -0.00000
     16       7.0008     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7271      1.00000
      2      -1.8218      1.00000
      3      -0.4840      1.00000
      4       0.2503      1.00000
      5       0.3013      1.00000
      6       0.9116      1.00000
      7       1.1067      1.00000
      8       1.4020      1.00000
      9       2.5434      1.00000
     10       2.5600      1.00000
     11       4.4310     -0.00000
     12       4.4532     -0.00000
     13       5.0717     -0.00000
     14       6.4656     -0.00000
     15       6.9757     -0.00000
     16       7.0008     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7271      1.00000
      2      -1.8218      1.00000
      3      -0.4840      1.00000
      4       0.2503      1.00000
      5       0.3013      1.00000
      6       0.9116      1.00000
      7       1.1067      1.00000
      8       1.4020      1.00000
      9       2.5434      1.00000
     10       2.5600      1.00000
     11       4.4310     -0.00000
     12       4.4532     -0.00000
     13       5.0717     -0.00000
     14       6.4656     -0.00000
     15       6.9757     -0.00000
     16       7.0008     -0.00000
 Fermi energy:         3.2654329687

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8950      1.00000
      2      -9.9744      1.00000
      3      -8.5878      1.00000
      4      -6.7186      1.00000
      5      -4.3209      1.00000
      6      -1.5556      1.00000
      7       1.6314      1.00000
      8       4.6365     -0.00000
      9       5.3900     -0.00000
     10       7.9204     -0.00000
     11       7.9880     -0.00000
     12      11.8893      0.00000
     13      12.1866      0.00000
     14      16.0679      0.00000
     15      16.1672      0.00000
     16      16.7365      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5946      1.00000
      2      -9.6736      1.00000
      3      -8.2857      1.00000
      4      -6.4140      1.00000
      5      -4.0093      1.00000
      6      -1.2513      1.00000
      7       1.9401      1.00000
      8       4.8999     -0.00000
      9       5.6412     -0.00000
     10       8.1614     -0.00000
     11       8.2249     -0.00000
     12      12.0222      0.00000
     13      12.2866      0.00000
     14      12.4804      0.00000
     15      13.2489      0.00000
     16      14.1553      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5946      1.00000
      2      -9.6736      1.00000
      3      -8.2857      1.00000
      4      -6.4140      1.00000
      5      -4.0093      1.00000
      6      -1.2513      1.00000
      7       1.9401      1.00000
      8       4.8999     -0.00000
      9       5.6412     -0.00000
     10       8.1614     -0.00000
     11       8.2249     -0.00000
     12      12.0222      0.00000
     13      12.2866      0.00000
     14      12.4804      0.00000
     15      13.2486      0.00000
     16      14.0153      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5946      1.00000
      2      -9.6736      1.00000
      3      -8.2857      1.00000
      4      -6.4140      1.00000
      5      -4.0093      1.00000
      6      -1.2513      1.00000
      7       1.9401      1.00000
      8       4.8999     -0.00000
      9       5.6412     -0.00000
     10       8.1614     -0.00000
     11       8.2249     -0.00000
     12      12.0222      0.00000
     13      12.2866      0.00000
     14      12.4805      0.00000
     15      13.2492      0.00000
     16      14.1309      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6929      1.00000
      2      -8.7709      1.00000
      3      -7.3792      1.00000
      4      -5.5004      1.00000
      5      -3.0779      1.00000
      6      -0.3424      1.00000
      7       2.8320      1.00451
      8       5.6389     -0.00000
      9       6.3787     -0.00000
     10       8.0012     -0.00000
     11       8.7525      0.00000
     12       8.9105      0.00000
     13       9.3308      0.00000
     14      10.0733      0.00000
     15      11.6403      0.00000
     16      12.5373      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6929      1.00000
      2      -8.7709      1.00000
      3      -7.3792      1.00000
      4      -5.5004      1.00000
      5      -3.0779      1.00000
      6      -0.3424      1.00000
      7       2.8320      1.00451
      8       5.6389     -0.00000
      9       6.3787     -0.00000
     10       8.0012     -0.00000
     11       8.7525      0.00000
     12       8.9105      0.00000
     13       9.3308      0.00000
     14      10.0733      0.00000
     15      11.5917      0.00000
     16      12.7136      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6929      1.00000
      2      -8.7709      1.00000
      3      -7.3792      1.00000
      4      -5.5004      1.00000
      5      -3.0779      1.00000
      6      -0.3424      1.00000
      7       2.8320      1.00451
      8       5.6389     -0.00000
      9       6.3787     -0.00000
     10       8.0012     -0.00000
     11       8.7525      0.00000
     12       8.9105      0.00000
     13       9.3308      0.00000
     14      10.0733      0.00000
     15      11.5919      0.00000
     16      12.4130      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1879      1.00000
      2      -7.2643      1.00000
      3      -5.8669      1.00000
      4      -3.9804      1.00000
      5      -1.5457      1.00000
      6       1.1237      1.00000
      7       3.5605     -0.02875
      8       4.4286     -0.00000
      9       5.0232     -0.00000
     10       6.0812     -0.00000
     11       7.0969     -0.00000
     12       7.6670     -0.00000
     13       7.8397     -0.00000
     14       9.7659      0.00000
     15      10.1278      0.00000
     16      10.3714      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1879      1.00000
      2      -7.2643      1.00000
      3      -5.8669      1.00000
      4      -3.9804      1.00000
      5      -1.5457      1.00000
      6       1.1237      1.00000
      7       3.5605     -0.02875
      8       4.4286     -0.00000
      9       5.0232     -0.00000
     10       6.0812     -0.00000
     11       7.0969     -0.00000
     12       7.6670     -0.00000
     13       7.8397     -0.00000
     14       9.7659      0.00000
     15      10.1277      0.00000
     16      10.3713      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1879      1.00000
      2      -7.2643      1.00000
      3      -5.8669      1.00000
      4      -3.9804      1.00000
      5      -1.5457      1.00000
      6       1.1237      1.00000
      7       3.5605     -0.02875
      8       4.4286     -0.00000
      9       5.0232     -0.00000
     10       6.0812     -0.00000
     11       7.0969     -0.00000
     12       7.6670     -0.00000
     13       7.8397     -0.00000
     14       9.7659      0.00000
     15      10.1278      0.00000
     16      10.3714      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0740      1.00000
      2      -5.1498      1.00000
      3      -3.7510      1.00000
      4      -1.8834      1.00000
      5      -0.1284      1.00000
      6       0.3513      1.00000
      7       1.2080      1.00000
      8       2.4643      1.00000
      9       3.4010      0.04775
     10       4.2199     -0.00000
     11       6.2453     -0.00000
     12       6.5818     -0.00000
     13       8.6111     -0.00000
     14       9.0323      0.00000
     15       9.3992      0.00000
     16      10.5792      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0740      1.00000
      2      -5.1498      1.00000
      3      -3.7510      1.00000
      4      -1.8834      1.00000
      5      -0.1284      1.00000
      6       0.3513      1.00000
      7       1.2080      1.00000
      8       2.4643      1.00000
      9       3.4010      0.04775
     10       4.2199     -0.00000
     11       6.2453     -0.00000
     12       6.5818     -0.00000
     13       8.6111     -0.00000
     14       9.0323      0.00000
     15       9.3992      0.00000
     16      10.6715      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0740      1.00000
      2      -5.1498      1.00000
      3      -3.7510      1.00000
      4      -1.8834      1.00000
      5      -0.1284      1.00000
      6       0.3513      1.00000
      7       1.2080      1.00000
      8       2.4643      1.00000
      9       3.4010      0.04775
     10       4.2199     -0.00000
     11       6.2453     -0.00000
     12       6.5818     -0.00000
     13       8.6111     -0.00000
     14       9.0323      0.00000
     15       9.3992      0.00000
     16      10.5454      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3652      1.00000
      2      -3.3315      1.00000
      3      -2.4464      1.00000
      4      -2.4319      1.00000
      5      -1.2895      1.00000
      6      -0.8831      1.00000
      7       0.6652      1.00000
      8       1.3766      1.00000
      9       3.3997      0.05000
     10       3.5079     -0.03544
     11       5.7084     -0.00000
     12       6.0393     -0.00000
     13       8.4013     -0.00000
     14       8.8722      0.00000
     15      10.4535      0.00000
     16      10.8209      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3652      1.00000
      2      -3.3315      1.00000
      3      -2.4464      1.00000
      4      -2.4319      1.00000
      5      -1.2895      1.00000
      6      -0.8831      1.00000
      7       0.6652      1.00000
      8       1.3766      1.00000
      9       3.3997      0.05000
     10       3.5079     -0.03544
     11       5.7084     -0.00000
     12       6.0393     -0.00000
     13       8.4013     -0.00000
     14       8.8722      0.00000
     15      10.3165      0.00000
     16      10.5771      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3652      1.00000
      2      -3.3315      1.00000
      3      -2.4464      1.00000
      4      -2.4319      1.00000
      5      -1.2895      1.00000
      6      -0.8831      1.00000
      7       0.6653      1.00000
      8       1.3766      1.00000
      9       3.3997      0.05000
     10       3.5079     -0.03544
     11       5.7084     -0.00000
     12       6.0393     -0.00000
     13       8.4013     -0.00000
     14       8.8722      0.00000
     15      10.3275      0.00000
     16      10.5688      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9935      1.00000
      2      -9.0719      1.00000
      3      -7.6814      1.00000
      4      -5.8049      1.00000
      5      -3.3878      1.00000
      6      -0.6444      1.00000
      7       2.5423      1.00000
      8       5.4109     -0.00000
      9       6.1390     -0.00000
     10       8.6089     -0.00000
     11       8.6334     -0.00000
     12      10.4804      0.00000
     13      10.5311      0.00000
     14      11.0236      0.00000
     15      11.1822      0.00000
     16      12.0676      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9935      1.00000
      2      -9.0719      1.00000
      3      -7.6814      1.00000
      4      -5.8049      1.00000
      5      -3.3878      1.00000
      6      -0.6444      1.00000
      7       2.5423      1.00000
      8       5.4109     -0.00000
      9       6.1390     -0.00000
     10       8.6089     -0.00000
     11       8.6334     -0.00000
     12      10.4807      0.00000
     13      10.5310      0.00000
     14      11.0236      0.00000
     15      11.1828      0.00000
     16      12.0580      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9935      1.00000
      2      -9.0719      1.00000
      3      -7.6814      1.00000
      4      -5.8049      1.00000
      5      -3.3878      1.00000
      6      -0.6444      1.00000
      7       2.5423      1.00000
      8       5.4109     -0.00000
      9       6.1390     -0.00000
     10       8.6089     -0.00000
     11       8.6334     -0.00000
     12      10.4805      0.00000
     13      10.5310      0.00000
     14      11.0236      0.00000
     15      11.1818      0.00000
     16      12.1111      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7902      1.00000
      2      -7.8672      1.00000
      3      -6.4720      1.00000
      4      -4.5877      1.00000
      5      -2.1537      1.00000
      6       0.5537      1.00000
      7       3.6458     -0.01081
      8       5.8540     -0.00000
      9       6.7064     -0.00000
     10       7.0468     -0.00000
     11       7.2099     -0.00000
     12       8.2228     -0.00000
     13       8.7978      0.00000
     14       9.3881      0.00000
     15       9.7974      0.00000
     16       9.9651      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7902      1.00000
      2      -7.8672      1.00000
      3      -6.4720      1.00000
      4      -4.5877      1.00000
      5      -2.1537      1.00000
      6       0.5537      1.00000
      7       3.6458     -0.01081
      8       5.8540     -0.00000
      9       6.7064     -0.00000
     10       7.0468     -0.00000
     11       7.2099     -0.00000
     12       8.2228     -0.00000
     13       8.7980      0.00000
     14       9.3914      0.00000
     15       9.7996      0.00000
     16       9.9658      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7902      1.00000
      2      -7.8672      1.00000
      3      -6.4720      1.00000
      4      -4.5877      1.00000
      5      -2.1537      1.00000
      6       0.5537      1.00000
      7       3.6458     -0.01081
      8       5.8540     -0.00000
      9       6.7064     -0.00000
     10       7.0468     -0.00000
     11       7.2099     -0.00000
     12       8.2228     -0.00000
     13       8.7977      0.00000
     14       9.4034      0.00000
     15       9.7994      0.00000
     16       9.9660      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7902      1.00000
      2      -7.8672      1.00000
      3      -6.4720      1.00000
      4      -4.5877      1.00000
      5      -2.1537      1.00000
      6       0.5537      1.00000
      7       3.6458     -0.01081
      8       5.8540     -0.00000
      9       6.7064     -0.00000
     10       7.0468     -0.00000
     11       7.2099     -0.00000
     12       8.2228     -0.00000
     13       8.7999      0.00000
     14       9.3929      0.00000
     15       9.7983      0.00000
     16       9.9716      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7902      1.00000
      2      -7.8672      1.00000
      3      -6.4720      1.00000
      4      -4.5877      1.00000
      5      -2.1537      1.00000
      6       0.5537      1.00000
      7       3.6458     -0.01081
      8       5.8540     -0.00000
      9       6.7064     -0.00000
     10       7.0468     -0.00000
     11       7.2099     -0.00000
     12       8.2228     -0.00000
     13       8.7980      0.00000
     14       9.3879      0.00000
     15       9.7919      0.00000
     16       9.9684      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7902      1.00000
      2      -7.8672      1.00000
      3      -6.4720      1.00000
      4      -4.5877      1.00000
      5      -2.1537      1.00000
      6       0.5537      1.00000
      7       3.6458     -0.01081
      8       5.8540     -0.00000
      9       6.7064     -0.00000
     10       7.0468     -0.00000
     11       7.2099     -0.00000
     12       8.2228     -0.00000
     13       8.7977      0.00000
     14       9.3928      0.00000
     15       9.8053      0.00000
     16       9.9619      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9803      1.00000
      2      -6.0561      1.00000
      3      -4.6567      1.00000
      4      -2.7713      1.00000
      5      -0.3677      1.00000
      6       1.8091      1.00000
      7       2.4558      1.00000
      8       3.2237      0.67219
      9       4.4297     -0.00000
     10       5.5044     -0.00000
     11       6.1361     -0.00000
     12       7.4723     -0.00000
     13       8.0970     -0.00000
     14       8.3981     -0.00000
     15       8.7067     -0.00000
     16       8.9208      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9803      1.00000
      2      -6.0561      1.00000
      3      -4.6567      1.00000
      4      -2.7713      1.00000
      5      -0.3677      1.00000
      6       1.8091      1.00000
      7       2.4558      1.00000
      8       3.2238      0.67218
      9       4.4297     -0.00000
     10       5.5044     -0.00000
     11       6.1361     -0.00000
     12       7.4723     -0.00000
     13       8.0970     -0.00000
     14       8.3981     -0.00000
     15       8.7069     -0.00000
     16       8.9209      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9803      1.00000
      2      -6.0561      1.00000
      3      -4.6567      1.00000
      4      -2.7713      1.00000
      5      -0.3677      1.00000
      6       1.8091      1.00000
      7       2.4558      1.00000
      8       3.2237      0.67219
      9       4.4297     -0.00000
     10       5.5044     -0.00000
     11       6.1361     -0.00000
     12       7.4723     -0.00000
     13       8.0970     -0.00000
     14       8.3983     -0.00000
     15       8.7067     -0.00000
     16       8.9209      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9803      1.00000
      2      -6.0561      1.00000
      3      -4.6567      1.00000
      4      -2.7713      1.00000
      5      -0.3677      1.00000
      6       1.8091      1.00000
      7       2.4558      1.00000
      8       3.2237      0.67219
      9       4.4297     -0.00000
     10       5.5044     -0.00000
     11       6.1361     -0.00000
     12       7.4723     -0.00000
     13       8.0970     -0.00000
     14       8.3982     -0.00000
     15       8.7067     -0.00000
     16       8.9213      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9803      1.00000
      2      -6.0561      1.00000
      3      -4.6567      1.00000
      4      -2.7713      1.00000
      5      -0.3677      1.00000
      6       1.8091      1.00000
      7       2.4558      1.00000
      8       3.2237      0.67219
      9       4.4297     -0.00000
     10       5.5044     -0.00000
     11       6.1361     -0.00000
     12       7.4723     -0.00000
     13       8.0970     -0.00000
     14       8.3981     -0.00000
     15       8.7065     -0.00000
     16       8.9208      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9803      1.00000
      2      -6.0561      1.00000
      3      -4.6567      1.00000
      4      -2.7713      1.00000
      5      -0.3677      1.00000
      6       1.8091      1.00000
      7       2.4558      1.00000
      8       3.2238      0.67218
      9       4.4297     -0.00000
     10       5.5044     -0.00000
     11       6.1361     -0.00000
     12       7.4723     -0.00000
     13       8.0970     -0.00000
     14       8.3983     -0.00000
     15       8.7067     -0.00000
     16       8.9229      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5575      1.00000
      2      -3.6377      1.00000
      3      -2.2557      1.00000
      4      -1.5385      1.00000
      5      -0.7686      1.00000
      6      -0.3554      1.00000
      7       0.8900      1.00000
      8       2.3037      1.00000
      9       2.8487      1.00605
     10       4.7190     -0.00000
     11       5.0845     -0.00000
     12       6.9136     -0.00000
     13       7.4673     -0.00000
     14       7.7788     -0.00000
     15       8.4229     -0.00000
     16       9.3354      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5575      1.00000
      2      -3.6377      1.00000
      3      -2.2557      1.00000
      4      -1.5385      1.00000
      5      -0.7686      1.00000
      6      -0.3554      1.00000
      7       0.8900      1.00000
      8       2.3037      1.00000
      9       2.8487      1.00605
     10       4.7190     -0.00000
     11       5.0845     -0.00000
     12       6.9136     -0.00000
     13       7.4673     -0.00000
     14       7.7788     -0.00000
     15       8.4229     -0.00000
     16       9.3585      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5575      1.00000
      2      -3.6377      1.00000
      3      -2.2557      1.00000
      4      -1.5385      1.00000
      5      -0.7686      1.00000
      6      -0.3554      1.00000
      7       0.8900      1.00000
      8       2.3037      1.00000
      9       2.8487      1.00605
     10       4.7190     -0.00000
     11       5.0845     -0.00000
     12       6.9136     -0.00000
     13       7.4673     -0.00000
     14       7.7788     -0.00000
     15       8.4230     -0.00000
     16       9.3589      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5575      1.00000
      2      -3.6377      1.00000
      3      -2.2557      1.00000
      4      -1.5385      1.00000
      5      -0.7686      1.00000
      6      -0.3554      1.00000
      7       0.8900      1.00000
      8       2.3037      1.00000
      9       2.8487      1.00605
     10       4.7190     -0.00000
     11       5.0845     -0.00000
     12       6.9136     -0.00000
     13       7.4673     -0.00000
     14       7.7788     -0.00000
     15       8.4229     -0.00000
     16       9.3254      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5575      1.00000
      2      -3.6377      1.00000
      3      -2.2557      1.00000
      4      -1.5385      1.00000
      5      -0.7686      1.00000
      6      -0.3554      1.00000
      7       0.8900      1.00000
      8       2.3037      1.00000
      9       2.8487      1.00605
     10       4.7190     -0.00000
     11       5.0845     -0.00000
     12       6.9136     -0.00000
     13       7.4673     -0.00000
     14       7.7788     -0.00000
     15       8.4229     -0.00000
     16       9.3245      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5575      1.00000
      2      -3.6377      1.00000
      3      -2.2557      1.00000
      4      -1.5385      1.00000
      5      -0.7686      1.00000
      6      -0.3554      1.00000
      7       0.8900      1.00000
      8       2.3037      1.00000
      9       2.8487      1.00605
     10       4.7190     -0.00000
     11       5.0845     -0.00000
     12       6.9136     -0.00000
     13       7.4673     -0.00000
     14       7.7788     -0.00000
     15       8.4230     -0.00000
     16       9.3401      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2818      1.00000
      2      -6.3578      1.00000
      3      -4.9592      1.00000
      4      -3.0714      1.00000
      5      -0.6442      1.00000
      6       1.9729      1.00000
      7       4.2638     -0.00000
      8       4.6743     -0.00000
      9       5.2967     -0.00000
     10       5.5648     -0.00000
     11       6.0951     -0.00000
     12       6.5907     -0.00000
     13       7.1225     -0.00000
     14       7.8481     -0.00000
     15       8.4152     -0.00000
     16       8.8264      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2818      1.00000
      2      -6.3578      1.00000
      3      -4.9592      1.00000
      4      -3.0714      1.00000
      5      -0.6442      1.00000
      6       1.9729      1.00000
      7       4.2638     -0.00000
      8       4.6743     -0.00000
      9       5.2967     -0.00000
     10       5.5648     -0.00000
     11       6.0951     -0.00000
     12       6.5907     -0.00000
     13       7.1225     -0.00000
     14       7.8464     -0.00000
     15       8.4141     -0.00000
     16       8.7186      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2818      1.00000
      2      -6.3578      1.00000
      3      -4.9592      1.00000
      4      -3.0714      1.00000
      5      -0.6442      1.00000
      6       1.9729      1.00000
      7       4.2638     -0.00000
      8       4.6743     -0.00000
      9       5.2967     -0.00000
     10       5.5648     -0.00000
     11       6.0951     -0.00000
     12       6.5907     -0.00000
     13       7.1225     -0.00000
     14       7.8473     -0.00000
     15       8.4138     -0.00000
     16       8.8675      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1607      1.00000
      2      -4.2390      1.00000
      3      -2.8466      1.00000
      4      -0.9904      1.00000
      5       0.7663      1.00000
      6       1.2163      1.00000
      7       2.0567      1.00000
      8       3.2278      0.65686
      9       3.7078     -0.00381
     10       4.2672     -0.00000
     11       4.7024     -0.00000
     12       5.1693     -0.00000
     13       6.2325     -0.00000
     14       7.2692     -0.00000
     15       7.6009     -0.00000
     16       7.9770     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1607      1.00000
      2      -4.2390      1.00000
      3      -2.8466      1.00000
      4      -0.9904      1.00000
      5       0.7663      1.00000
      6       1.2163      1.00000
      7       2.0567      1.00000
      8       3.2278      0.65686
      9       3.7078     -0.00381
     10       4.2672     -0.00000
     11       4.7024     -0.00000
     12       5.1693     -0.00000
     13       6.2325     -0.00000
     14       7.2692     -0.00000
     15       7.6010     -0.00000
     16       7.9771     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1607      1.00000
      2      -4.2390      1.00000
      3      -2.8466      1.00000
      4      -0.9904      1.00000
      5       0.7663      1.00000
      6       1.2163      1.00000
      7       2.0567      1.00000
      8       3.2278      0.65685
      9       3.7078     -0.00381
     10       4.2672     -0.00000
     11       4.7024     -0.00000
     12       5.1693     -0.00000
     13       6.2325     -0.00000
     14       7.2692     -0.00000
     15       7.6009     -0.00000
     16       7.9770     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1607      1.00000
      2      -4.2390      1.00000
      3      -2.8466      1.00000
      4      -0.9904      1.00000
      5       0.7663      1.00000
      6       1.2163      1.00000
      7       2.0567      1.00000
      8       3.2278      0.65686
      9       3.7078     -0.00381
     10       4.2672     -0.00000
     11       4.7024     -0.00000
     12       5.1693     -0.00000
     13       6.2325     -0.00000
     14       7.2692     -0.00000
     15       7.6009     -0.00000
     16       7.9770     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1607      1.00000
      2      -4.2390      1.00000
      3      -2.8466      1.00000
      4      -0.9904      1.00000
      5       0.7663      1.00000
      6       1.2163      1.00000
      7       2.0567      1.00000
      8       3.2278      0.65686
      9       3.7078     -0.00381
     10       4.2672     -0.00000
     11       4.7024     -0.00000
     12       5.1693     -0.00000
     13       6.2325     -0.00000
     14       7.2692     -0.00000
     15       7.6009     -0.00000
     16       7.9770     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1607      1.00000
      2      -4.2390      1.00000
      3      -2.8466      1.00000
      4      -0.9904      1.00000
      5       0.7663      1.00000
      6       1.2163      1.00000
      7       2.0567      1.00000
      8       3.2278      0.65686
      9       3.7078     -0.00381
     10       4.2672     -0.00000
     11       4.7024     -0.00000
     12       5.1693     -0.00000
     13       6.2325     -0.00000
     14       7.2692     -0.00000
     15       7.6009     -0.00000
     16       7.9770     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4492      1.00000
      2      -2.4111      1.00000
      3      -1.5359      1.00000
      4      -1.5238      1.00000
      5      -0.4061      1.00000
      6      -0.0007      1.00000
      7       1.5240      1.00000
      8       2.2132      1.00000
      9       3.3527      0.16725
     10       3.6860     -0.00566
     11       4.4224     -0.00000
     12       5.1212     -0.00000
     13       6.0798     -0.00000
     14       6.6786     -0.00000
     15       6.9368     -0.00000
     16       7.6673     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4492      1.00000
      2      -2.4111      1.00000
      3      -1.5359      1.00000
      4      -1.5238      1.00000
      5      -0.4061      1.00000
      6      -0.0007      1.00000
      7       1.5240      1.00000
      8       2.2132      1.00000
      9       3.3527      0.16725
     10       3.6860     -0.00566
     11       4.4224     -0.00000
     12       5.1212     -0.00000
     13       6.0798     -0.00000
     14       6.6786     -0.00000
     15       6.9368     -0.00000
     16       7.6673     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4492      1.00000
      2      -2.4111      1.00000
      3      -1.5359      1.00000
      4      -1.5238      1.00000
      5      -0.4061      1.00000
      6      -0.0007      1.00000
      7       1.5240      1.00000
      8       2.2132      1.00000
      9       3.3527      0.16725
     10       3.6860     -0.00566
     11       4.4224     -0.00000
     12       5.1212     -0.00000
     13       6.0798     -0.00000
     14       6.6786     -0.00000
     15       6.9368     -0.00000
     16       7.6672     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7271      1.00000
      2      -1.8218      1.00000
      3      -0.4840      1.00000
      4       0.2503      1.00000
      5       0.3013      1.00000
      6       0.9116      1.00000
      7       1.1067      1.00000
      8       1.4020      1.00000
      9       2.5434      1.00000
     10       2.5600      1.00000
     11       4.4310     -0.00000
     12       4.4532     -0.00000
     13       5.0717     -0.00000
     14       6.4656     -0.00000
     15       6.9757     -0.00000
     16       7.0008     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7271      1.00000
      2      -1.8218      1.00000
      3      -0.4840      1.00000
      4       0.2503      1.00000
      5       0.3013      1.00000
      6       0.9116      1.00000
      7       1.1067      1.00000
      8       1.4020      1.00000
      9       2.5434      1.00000
     10       2.5600      1.00000
     11       4.4310     -0.00000
     12       4.4532     -0.00000
     13       5.0717     -0.00000
     14       6.4656     -0.00000
     15       6.9757     -0.00000
     16       7.0008     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7271      1.00000
      2      -1.8218      1.00000
      3      -0.4840      1.00000
      4       0.2503      1.00000
      5       0.3013      1.00000
      6       0.9116      1.00000
      7       1.1067      1.00000
      8       1.4020      1.00000
      9       2.5434      1.00000
     10       2.5600      1.00000
     11       4.4310     -0.00000
     12       4.4532     -0.00000
     13       5.0717     -0.00000
     14       6.4656     -0.00000
     15       6.9757     -0.00000
     16       7.0008     -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
  8.062  13.762  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.762  23.486  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.470   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.470   0.000   0.000  15.768   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.062  13.762   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.762  23.486   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.470   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.470   0.000  -0.000  15.768   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.582 -62.792   0.000  -0.037  -0.000  -0.000  -0.029   0.000
-62.792  33.533  -0.000   0.011   0.000   0.000   0.017  -0.000
  0.000  -0.000   2.102   0.000  -0.000  -0.326   0.000   0.000
 -0.037   0.011   0.000   1.640  -0.000   0.000  -0.252  -0.000
 -0.000   0.000  -0.000  -0.000   2.102   0.000   0.000  -0.326
 -0.000   0.000  -0.326   0.000   0.000   0.051  -0.000  -0.000
 -0.029   0.017   0.000  -0.252   0.000  -0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.326  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    202.4192: real time    203.8596
    FORNL :  cpu time      0.4503: real time      0.4554
    FORCOR:  cpu time      1.9659: real time      1.9768
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.313E-05 -.172E-05 0.182E+03   0.433E-13 0.275E-13 -.181E+03   0.280E-05 0.136E-05 -.130E+01
   0.633E-06 -.159E-05 0.906E+02   -.373E-15 0.275E-16 -.907E+02   0.217E-06 0.200E-05 0.171E+00
   0.417E-05 0.191E-05 -.591E+00   -.136E-12 -.776E-13 0.577E+00   -.505E-05 -.177E-05 0.350E-01
   0.201E-05 -.990E-05 -.914E+02   0.131E-12 0.792E-13 0.915E+02   -.388E-05 0.993E-05 -.249E-01
   0.214E-05 -.631E-05 -.181E+03   -.474E-13 -.261E-13 0.180E+03   -.107E-05 0.754E-05 0.112E+01
 -----------------------------------------------------------------------------------------------
   0.645E-05 -.184E-04 -.149E-01   -.971E-14 0.313E-14 -.284E-13   -.699E-05 0.191E-04 0.932E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000001     -0.127980
      0.00000      0.00000      2.33311         0.000001      0.000000      0.047422
      1.42873      0.82488      4.66676        -0.000001     -0.000000      0.021229
      2.85746      1.64976      7.00642        -0.000001     -0.000000      0.035725
      0.00000      0.00000      9.37708         0.000001      0.000001      0.023604
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000001     -0.005465


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89733912 eV

  energy  without entropy=      -13.88822549  energy(sigma->0) =      -13.89430124
 
 d Force = 0.4262219E-03[ 0.402E-03, 0.451E-03]  d Energy = 0.4514253E-03-0.252E-04
 d Force = 0.1871518E+01[ 0.187E+01, 0.187E+01]  d Ewald  = 0.1871518E+01-0.349E-07


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


    POTLOK:  cpu time      1.9679: real time      1.9791


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.110E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  12.4298
 eigenvalue spectrum of G is 12.4298


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


    WAVPRE:  cpu time      0.0060: real time      0.0450
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0697: real time      0.0700
    POTLOK:  cpu time      1.9650: real time      1.9764
    EDDIAG:  cpu time    278.8581: real time    281.1864
    CHARGE:  cpu time      0.2022: real time      0.2039
 writing wavefunctions
     LOOP+:  cpu time   3570.4834: real time   3600.6269


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


    POTLOK:  cpu time      0.7559: real time      0.7616
    SETDIJ:  cpu time      1.2351: real time      1.2405
    TRIAL :  cpu time    278.2114: real time    280.5867
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2027: real time      0.2050
    --------------------------------------------
      LOOP:  cpu time    280.4163: real time    282.8056

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2597929E-02  (-0.1459631E-02)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0025778 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       395.12392573
  -Hartree energ DENC   =      -693.85292617
  -exchange      EXHF   =        33.23424975
  -V(xc)+E(xc)   XCENC  =       -83.55655284
  PAW double counting   =    102813.75770386  -102712.80273853
  entropy T*S    EENTRO =        -0.00904818
  eigenvalues    EBANDS =       -34.37072923
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89473404 eV

  energy without entropy =      -13.88568586  energy(sigma->0) =      -13.89171798
  exchange ACFDT corr.  =        -0.00929373  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7279
    SETDIJ:  cpu time      1.2361: real time      1.2417
    TRIAL :  cpu time    277.8192: real time    280.1797
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2027: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time    279.9841: real time    282.3575

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1163988E-02  (-0.1222966E-02)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0025776 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       395.12392573
  -Hartree energ DENC   =      -693.38357576
  -exchange      EXHF   =        33.23148413
  -V(xc)+E(xc)   XCENC  =       -83.55753197
  PAW double counting   =    102809.35655938  -102708.40156882
  entropy T*S    EENTRO =        -0.00908839
  eigenvalues    EBANDS =       -34.83752678
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89589803 eV

  energy without entropy =      -13.88680964  energy(sigma->0) =      -13.89286856
  exchange ACFDT corr.  =        -0.00934035  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7216: real time      0.7276
    SETDIJ:  cpu time      1.2364: real time      1.2418
    TRIAL :  cpu time    277.4460: real time    279.8143
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2032: real time      0.2048
    --------------------------------------------
      LOOP:  cpu time    279.6105: real time    281.9919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9416703E-03  (-0.7368325E-03)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0025787 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       395.12392573
  -Hartree energ DENC   =      -693.15394182
  -exchange      EXHF   =        33.22909433
  -V(xc)+E(xc)   XCENC  =       -83.55834977
  PAW double counting   =    102802.98057101  -102702.02553920
  entropy T*S    EENTRO =        -0.00914058
  eigenvalues    EBANDS =       -35.06489584
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89683970 eV

  energy without entropy =      -13.88769911  energy(sigma->0) =      -13.89379283
  exchange ACFDT corr.  =        -0.00931422  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7218: real time      0.7275
    SETDIJ:  cpu time      1.2365: real time      1.2422
    TRIAL :  cpu time    278.2088: real time    280.5772
    CORREC:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.2032: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time    280.3735: real time    282.7549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5430202E-03  (-0.3542327E-03)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0025835 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       395.12392573
  -Hartree energ DENC   =      -693.23433208
  -exchange      EXHF   =        33.22819232
  -V(xc)+E(xc)   XCENC  =       -83.55864034
  PAW double counting   =    102801.27502328  -102700.32001016
  entropy T*S    EENTRO =        -0.00915889
  eigenvalues    EBANDS =       -34.98378513
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89738272 eV

  energy without entropy =      -13.88822383  energy(sigma->0) =      -13.89432975
  exchange ACFDT corr.  =        -0.00935646  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7280
    SETDIJ:  cpu time      1.2362: real time      1.2416
    TRIAL :  cpu time    278.1578: real time    280.5230
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2030: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time    280.3228: real time    282.7006

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2577961E-03  (-0.1748521E-03)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0025869 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       395.12392573
  -Hartree energ DENC   =      -693.32584935
  -exchange      EXHF   =        33.22820356
  -V(xc)+E(xc)   XCENC  =       -83.55863690
  PAW double counting   =    102809.04970337  -102708.09481504
  entropy T*S    EENTRO =        -0.00914803
  eigenvalues    EBANDS =       -34.89239724
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89764051 eV

  energy without entropy =      -13.88849248  energy(sigma->0) =      -13.89459117
  exchange ACFDT corr.  =        -0.00936678  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7212: real time      0.7269
    SETDIJ:  cpu time      1.2342: real time      1.2396
    TRIAL :  cpu time    277.5124: real time    279.8782
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2033: real time      0.2053
    --------------------------------------------
      LOOP:  cpu time    279.6745: real time    282.0533

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1285847E-03  (-0.8205730E-04)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0025861 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       395.12392573
  -Hartree energ DENC   =      -693.31257263
  -exchange      EXHF   =        33.22842088
  -V(xc)+E(xc)   XCENC  =       -83.55857614
  PAW double counting   =    102826.12302218  -102725.16827835
  entropy T*S    EENTRO =        -0.00913675
  eigenvalues    EBANDS =       -34.90594699
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89776910 eV

  energy without entropy =      -13.88863235  energy(sigma->0) =      -13.89472351
  exchange ACFDT corr.  =        -0.00934944  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7225: real time      0.7279
    SETDIJ:  cpu time      1.2438: real time      1.2494
    TRIAL :  cpu time    277.7314: real time    280.1031
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2027: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time    279.9036: real time    282.2883

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5944647E-04  (-0.4571069E-04)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0025808 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       395.12392573
  -Hartree energ DENC   =      -693.28717137
  -exchange      EXHF   =        33.22864745
  -V(xc)+E(xc)   XCENC  =       -83.55850753
  PAW double counting   =    102845.95610924  -102745.00141033
  entropy T*S    EENTRO =        -0.00913841
  eigenvalues    EBANDS =       -34.93166924
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89782854 eV

  energy without entropy =      -13.88869013  energy(sigma->0) =      -13.89478241
  exchange ACFDT corr.  =        -0.00933355  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7212: real time      0.7265
    SETDIJ:  cpu time      1.2454: real time      1.2512
    TRIAL :  cpu time    277.8142: real time    280.1767
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2027: real time      0.2044
    --------------------------------------------
      LOOP:  cpu time    279.9869: real time    282.3621

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3714643E-04  (-0.3190817E-04)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0025732 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       395.12392573
  -Hartree energ DENC   =      -693.30962457
  -exchange      EXHF   =        33.22884341
  -V(xc)+E(xc)   XCENC  =       -83.55843834
  PAW double counting   =    102865.23278535  -102764.27809491
  entropy T*S    EENTRO =        -0.00914690
  eigenvalues    EBANDS =       -34.90950819
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89786569 eV

  energy without entropy =      -13.88871879  energy(sigma->0) =      -13.89481672
  exchange ACFDT corr.  =        -0.00933232  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7281
    SETDIJ:  cpu time      1.2453: real time      1.2507
    TRIAL :  cpu time    277.9169: real time    280.2911
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2034: real time      0.2051
    --------------------------------------------
      LOOP:  cpu time    280.0914: real time    282.4785

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2568086E-04  (-0.1961126E-04)
 number of electron      15.0000000 magnetization      -0.0000016
 augmentation part       -0.0025654 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       395.12392573
  -Hartree energ DENC   =      -693.33913961
  -exchange      EXHF   =        33.22889768
  -V(xc)+E(xc)   XCENC  =       -83.55841415
  PAW double counting   =    102883.00046780  -102782.04576721
  entropy T*S    EENTRO =        -0.00915263
  eigenvalues    EBANDS =       -34.88009896
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89789137 eV

  energy without entropy =      -13.88873874  energy(sigma->0) =      -13.89484049
  exchange ACFDT corr.  =        -0.00933845  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7281
    SETDIJ:  cpu time      1.2451: real time      1.2505
    TRIAL :  cpu time    278.7699: real time    281.1453
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2033: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time    280.9442: real time    283.3323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1571953E-04  (-0.1087639E-04)
 number of electron      15.0000000 magnetization      -0.0000016
 augmentation part       -0.0025587 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       395.12392573
  -Hartree energ DENC   =      -693.33393972
  -exchange      EXHF   =        33.22879444
  -V(xc)+E(xc)   XCENC  =       -83.55844673
  PAW double counting   =    102899.32329959  -102798.36859398
  entropy T*S    EENTRO =        -0.00915419
  eigenvalues    EBANDS =       -34.88517803
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89790709 eV

  energy without entropy =      -13.88875290  energy(sigma->0) =      -13.89485569
  exchange ACFDT corr.  =        -0.00934157  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7278
    SETDIJ:  cpu time      1.2450: real time      1.2505
    TRIAL :  cpu time    277.7365: real time    280.1009
    CORREC:  cpu time      0.0029: real time      0.0030
    EDDIAG:  cpu time    277.5613: real time    279.8715
    CHARGE:  cpu time      0.2031: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time    557.4717: real time    562.1591

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8441930E-05  (-0.5214498E-05)
 number of electron      15.0000000 magnetization      -0.0000016
 augmentation part       -0.0025532 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       395.12392573
  -Hartree energ DENC   =      -693.31059131
  -exchange      EXHF   =        33.22858720
  -V(xc)+E(xc)   XCENC  =       -83.55849208
  PAW double counting   =    102913.56575883  -102812.61103317
  entropy T*S    EENTRO =        -0.00915546
  eigenvalues    EBANDS =       -34.90836900
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89791553 eV

  energy without entropy =      -13.88876007  energy(sigma->0) =      -13.89486371
  exchange ACFDT corr.  =        -0.00934035  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9867


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7516       2 -69.7980       3 -69.8804       4 -69.7890       5 -69.7518
 
 
 
 E-fermi :   3.2719     XC(G=0):  -5.1211     alpha+bet : -8.9779

 Fermi energy:         3.2719208181

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8820      1.00000
      2      -9.9671      1.00000
      3      -8.5824      1.00000
      4      -6.7140      1.00000
      5      -4.3268      1.00000
      6      -1.5554      1.00000
      7       1.6221      1.00000
      8       4.6289     -0.00000
      9       5.3875     -0.00000
     10       7.9178     -0.00000
     11       7.9840     -0.00000
     12      11.8885      0.00000
     13      12.1822      0.00000
     14      16.0783      0.00000
     15      16.2117      0.00000
     16      16.3651      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5815      1.00000
      2      -9.6663      1.00000
      3      -8.2804      1.00000
      4      -6.4093      1.00000
      5      -4.0153      1.00000
      6      -1.2512      1.00000
      7       1.9309      1.00000
      8       4.8925     -0.00000
      9       5.6387     -0.00000
     10       8.1590     -0.00000
     11       8.2210     -0.00000
     12      12.0247      0.00000
     13      12.2855      0.00000
     14      12.4873      0.00000
     15      13.2536      0.00000
     16      14.0616      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5815      1.00000
      2      -9.6663      1.00000
      3      -8.2804      1.00000
      4      -6.4093      1.00000
      5      -4.0153      1.00000
      6      -1.2512      1.00000
      7       1.9309      1.00000
      8       4.8925     -0.00000
      9       5.6387     -0.00000
     10       8.1590     -0.00000
     11       8.2210     -0.00000
     12      12.0247      0.00000
     13      12.2855      0.00000
     14      12.4873      0.00000
     15      13.2543      0.00000
     16      14.0277      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5815      1.00000
      2      -9.6663      1.00000
      3      -8.2804      1.00000
      4      -6.4093      1.00000
      5      -4.0153      1.00000
      6      -1.2512      1.00000
      7       1.9309      1.00000
      8       4.8925     -0.00000
      9       5.6387     -0.00000
     10       8.1590     -0.00000
     11       8.2210     -0.00000
     12      12.0247      0.00000
     13      12.2855      0.00000
     14      12.4873      0.00000
     15      13.2537      0.00000
     16      14.0790      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6798      1.00000
      2      -8.7636      1.00000
      3      -7.3738      1.00000
      4      -5.4957      1.00000
      5      -3.0839      1.00000
      6      -0.3423      1.00000
      7       2.8232      1.00341
      8       5.6322     -0.00000
      9       6.3764     -0.00000
     10       8.0110     -0.00000
     11       8.7560      0.00000
     12       8.9078      0.00000
     13       9.3321      0.00000
     14      10.0775      0.00000
     15      11.5956      0.00000
     16      12.4654      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6798      1.00000
      2      -8.7636      1.00000
      3      -7.3738      1.00000
      4      -5.4957      1.00000
      5      -3.0839      1.00000
      6      -0.3423      1.00000
      7       2.8232      1.00341
      8       5.6322     -0.00000
      9       6.3764     -0.00000
     10       8.0110     -0.00000
     11       8.7560      0.00000
     12       8.9078      0.00000
     13       9.3321      0.00000
     14      10.0775      0.00000
     15      11.5956      0.00000
     16      12.6514      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6798      1.00000
      2      -8.7636      1.00000
      3      -7.3738      1.00000
      4      -5.4957      1.00000
      5      -3.0839      1.00000
      6      -0.3423      1.00000
      7       2.8232      1.00341
      8       5.6322     -0.00000
      9       6.3764     -0.00000
     10       8.0110     -0.00000
     11       8.7560      0.00000
     12       8.9078      0.00000
     13       9.3321      0.00000
     14      10.0775      0.00000
     15      11.5963      0.00000
     16      12.7297      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1747      1.00000
      2      -7.2569      1.00000
      3      -5.8616      1.00000
      4      -3.9756      1.00000
      5      -1.5517      1.00000
      6       1.1240      1.00000
      7       3.5681     -0.02832
      8       4.4300     -0.00000
      9       5.0238     -0.00000
     10       6.0857     -0.00000
     11       7.0913     -0.00000
     12       7.6648     -0.00000
     13       7.8431     -0.00000
     14       9.7593      0.00000
     15      10.1271      0.00000
     16      10.3675      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1747      1.00000
      2      -7.2569      1.00000
      3      -5.8616      1.00000
      4      -3.9756      1.00000
      5      -1.5517      1.00000
      6       1.1240      1.00000
      7       3.5681     -0.02832
      8       4.4300     -0.00000
      9       5.0238     -0.00000
     10       6.0857     -0.00000
     11       7.0913     -0.00000
     12       7.6648     -0.00000
     13       7.8431     -0.00000
     14       9.7593      0.00000
     15      10.1271      0.00000
     16      10.3677      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1747      1.00000
      2      -7.2569      1.00000
      3      -5.8616      1.00000
      4      -3.9756      1.00000
      5      -1.5517      1.00000
      6       1.1240      1.00000
      7       3.5681     -0.02832
      8       4.4300     -0.00000
      9       5.0238     -0.00000
     10       6.0857     -0.00000
     11       7.0913     -0.00000
     12       7.6648     -0.00000
     13       7.8431     -0.00000
     14       9.7593      0.00000
     15      10.1271      0.00000
     16      10.3676      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0607      1.00000
      2      -5.1425      1.00000
      3      -3.7456      1.00000
      4      -1.8784      1.00000
      5      -0.1170      1.00000
      6       0.3526      1.00000
      7       1.2106      1.00000
      8       2.4682      1.00000
      9       3.4005      0.05985
     10       4.2242     -0.00000
     11       6.2378     -0.00000
     12       6.5741     -0.00000
     13       8.6063     -0.00000
     14       9.0299      0.00000
     15       9.3970      0.00000
     16      10.6611      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0607      1.00000
      2      -5.1425      1.00000
      3      -3.7456      1.00000
      4      -1.8784      1.00000
      5      -0.1170      1.00000
      6       0.3526      1.00000
      7       1.2106      1.00000
      8       2.4682      1.00000
      9       3.4005      0.05985
     10       4.2242     -0.00000
     11       6.2378     -0.00000
     12       6.5741     -0.00000
     13       8.6063     -0.00000
     14       9.0299      0.00000
     15       9.3970      0.00000
     16      10.6774      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0607      1.00000
      2      -5.1425      1.00000
      3      -3.7456      1.00000
      4      -1.8784      1.00000
      5      -0.1170      1.00000
      6       0.3526      1.00000
      7       1.2106      1.00000
      8       2.4682      1.00000
      9       3.4005      0.05985
     10       4.2242     -0.00000
     11       6.2378     -0.00000
     12       6.5741     -0.00000
     13       8.6063     -0.00000
     14       9.0299      0.00000
     15       9.3970      0.00000
     16      10.6025      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3519      1.00000
      2      -3.3178      1.00000
      3      -2.4397      1.00000
      4      -2.4235      1.00000
      5      -1.2835      1.00000
      6      -0.8778      1.00000
      7       0.6706      1.00000
      8       1.3799      1.00000
      9       3.3934      0.07476
     10       3.5011     -0.03455
     11       5.7089     -0.00000
     12       6.0379     -0.00000
     13       8.3908     -0.00000
     14       8.8664      0.00000
     15      10.5321      0.00000
     16      10.8683      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3519      1.00000
      2      -3.3178      1.00000
      3      -2.4397      1.00000
      4      -2.4236      1.00000
      5      -1.2835      1.00000
      6      -0.8778      1.00000
      7       0.6706      1.00000
      8       1.3799      1.00000
      9       3.3934      0.07475
     10       3.5011     -0.03455
     11       5.7089     -0.00000
     12       6.0379     -0.00000
     13       8.3908     -0.00000
     14       8.8663      0.00000
     15      10.2785      0.00000
     16      10.5673      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3519      1.00000
      2      -3.3178      1.00000
      3      -2.4397      1.00000
      4      -2.4236      1.00000
      5      -1.2835      1.00000
      6      -0.8778      1.00000
      7       0.6706      1.00000
      8       1.3799      1.00000
      9       3.3934      0.07476
     10       3.5011     -0.03455
     11       5.7089     -0.00000
     12       6.0379     -0.00000
     13       8.3908     -0.00000
     14       8.8663      0.00000
     15      10.3150      0.00000
     16      10.5744      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9805      1.00000
      2      -9.0646      1.00000
      3      -7.6761      1.00000
      4      -5.8002      1.00000
      5      -3.3937      1.00000
      6      -0.6443      1.00000
      7       2.5333      1.00000
      8       5.4037     -0.00000
      9       6.1365     -0.00000
     10       8.6074     -0.00000
     11       8.6307     -0.00000
     12      10.4916      0.00000
     13      10.5413      0.00000
     14      11.0314      0.00000
     15      11.1897      0.00000
     16      12.0566      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9805      1.00000
      2      -9.0646      1.00000
      3      -7.6761      1.00000
      4      -5.8002      1.00000
      5      -3.3937      1.00000
      6      -0.6443      1.00000
      7       2.5333      1.00000
      8       5.4037     -0.00000
      9       6.1365     -0.00000
     10       8.6074     -0.00000
     11       8.6307     -0.00000
     12      10.4916      0.00000
     13      10.5413      0.00000
     14      11.0320      0.00000
     15      11.1877      0.00000
     16      12.0964      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9805      1.00000
      2      -9.0646      1.00000
      3      -7.6761      1.00000
      4      -5.8002      1.00000
      5      -3.3937      1.00000
      6      -0.6443      1.00000
      7       2.5333      1.00000
      8       5.4037     -0.00000
      9       6.1365     -0.00000
     10       8.6074     -0.00000
     11       8.6307     -0.00000
     12      10.4916      0.00000
     13      10.5413      0.00000
     14      11.0314      0.00000
     15      11.1883      0.00000
     16      12.0612      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7770      1.00000
      2      -7.8599      1.00000
      3      -6.4667      1.00000
      4      -4.5829      1.00000
      5      -2.1597      1.00000
      6       0.5539      1.00000
      7       3.6383     -0.01311
      8       5.8593     -0.00000
      9       6.7065     -0.00000
     10       7.0517     -0.00000
     11       7.2086     -0.00000
     12       8.2284     -0.00000
     13       8.8074      0.00000
     14       9.3990      0.00000
     15       9.7953      0.00000
     16       9.9714      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7770      1.00000
      2      -7.8599      1.00000
      3      -6.4667      1.00000
      4      -4.5829      1.00000
      5      -2.1597      1.00000
      6       0.5539      1.00000
      7       3.6383     -0.01311
      8       5.8593     -0.00000
      9       6.7065     -0.00000
     10       7.0517     -0.00000
     11       7.2086     -0.00000
     12       8.2284     -0.00000
     13       8.8074      0.00000
     14       9.3965      0.00000
     15       9.7892      0.00000
     16       9.9700      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7770      1.00000
      2      -7.8599      1.00000
      3      -6.4667      1.00000
      4      -4.5829      1.00000
      5      -2.1597      1.00000
      6       0.5539      1.00000
      7       3.6383     -0.01311
      8       5.8593     -0.00000
      9       6.7065     -0.00000
     10       7.0517     -0.00000
     11       7.2086     -0.00000
     12       8.2284     -0.00000
     13       8.8081      0.00000
     14       9.4047      0.00000
     15       9.7945      0.00000
     16       9.9549      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7770      1.00000
      2      -7.8599      1.00000
      3      -6.4667      1.00000
      4      -4.5829      1.00000
      5      -2.1597      1.00000
      6       0.5539      1.00000
      7       3.6383     -0.01311
      8       5.8593     -0.00000
      9       6.7065     -0.00000
     10       7.0517     -0.00000
     11       7.2086     -0.00000
     12       8.2284     -0.00000
     13       8.8074      0.00000
     14       9.3943      0.00000
     15       9.7920      0.00000
     16       9.9701      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7770      1.00000
      2      -7.8599      1.00000
      3      -6.4667      1.00000
      4      -4.5829      1.00000
      5      -2.1597      1.00000
      6       0.5539      1.00000
      7       3.6383     -0.01311
      8       5.8593     -0.00000
      9       6.7065     -0.00000
     10       7.0517     -0.00000
     11       7.2086     -0.00000
     12       8.2284     -0.00000
     13       8.8073      0.00000
     14       9.3925      0.00000
     15       9.7971      0.00000
     16       9.9562      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7770      1.00000
      2      -7.8599      1.00000
      3      -6.4667      1.00000
      4      -4.5829      1.00000
      5      -2.1597      1.00000
      6       0.5539      1.00000
      7       3.6383     -0.01311
      8       5.8593     -0.00000
      9       6.7065     -0.00000
     10       7.0517     -0.00000
     11       7.2086     -0.00000
     12       8.2284     -0.00000
     13       8.8073      0.00000
     14       9.3927      0.00000
     15       9.7926      0.00000
     16       9.9237      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9670      1.00000
      2      -6.0488      1.00000
      3      -4.6513      1.00000
      4      -2.7664      1.00000
      5      -0.3731      1.00000
      6       1.8182      1.00000
      7       2.4614      1.00000
      8       3.2287      0.67426
      9       4.4345     -0.00000
     10       5.4964     -0.00000
     11       6.1408     -0.00000
     12       7.4788     -0.00000
     13       8.0952     -0.00000
     14       8.3965     -0.00000
     15       8.7049     -0.00000
     16       8.9220      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9670      1.00000
      2      -6.0488      1.00000
      3      -4.6513      1.00000
      4      -2.7664      1.00000
      5      -0.3731      1.00000
      6       1.8182      1.00000
      7       2.4614      1.00000
      8       3.2287      0.67427
      9       4.4345     -0.00000
     10       5.4964     -0.00000
     11       6.1408     -0.00000
     12       7.4788     -0.00000
     13       8.0952     -0.00000
     14       8.3966     -0.00000
     15       8.7048     -0.00000
     16       8.9220      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9670      1.00000
      2      -6.0488      1.00000
      3      -4.6513      1.00000
      4      -2.7664      1.00000
      5      -0.3731      1.00000
      6       1.8182      1.00000
      7       2.4614      1.00000
      8       3.2287      0.67426
      9       4.4345     -0.00000
     10       5.4964     -0.00000
     11       6.1408     -0.00000
     12       7.4788     -0.00000
     13       8.0952     -0.00000
     14       8.3966     -0.00000
     15       8.7051     -0.00000
     16       8.9263      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9670      1.00000
      2      -6.0488      1.00000
      3      -4.6513      1.00000
      4      -2.7664      1.00000
      5      -0.3731      1.00000
      6       1.8182      1.00000
      7       2.4614      1.00000
      8       3.2287      0.67426
      9       4.4345     -0.00000
     10       5.4964     -0.00000
     11       6.1408     -0.00000
     12       7.4788     -0.00000
     13       8.0952     -0.00000
     14       8.3965     -0.00000
     15       8.7047     -0.00000
     16       8.9220      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9670      1.00000
      2      -6.0488      1.00000
      3      -4.6513      1.00000
      4      -2.7664      1.00000
      5      -0.3731      1.00000
      6       1.8182      1.00000
      7       2.4614      1.00000
      8       3.2287      0.67426
      9       4.4345     -0.00000
     10       5.4964     -0.00000
     11       6.1408     -0.00000
     12       7.4788     -0.00000
     13       8.0952     -0.00000
     14       8.3965     -0.00000
     15       8.7047     -0.00000
     16       8.9220      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9670      1.00000
      2      -6.0488      1.00000
      3      -4.6513      1.00000
      4      -2.7664      1.00000
      5      -0.3731      1.00000
      6       1.8182      1.00000
      7       2.4614      1.00000
      8       3.2287      0.67427
      9       4.4345     -0.00000
     10       5.4964     -0.00000
     11       6.1408     -0.00000
     12       7.4788     -0.00000
     13       8.0952     -0.00000
     14       8.3965     -0.00000
     15       8.7047     -0.00000
     16       8.9226      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5440      1.00000
      2      -3.6303      1.00000
      3      -2.2501      1.00000
      4      -1.5249      1.00000
      5      -0.7608      1.00000
      6      -0.3503      1.00000
      7       0.8944      1.00000
      8       2.2994      1.00000
      9       2.8515      1.00575
     10       4.7183     -0.00000
     11       5.0799     -0.00000
     12       6.9216     -0.00000
     13       7.4666     -0.00000
     14       7.7786     -0.00000
     15       8.4226     -0.00000
     16       9.3346      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5440      1.00000
      2      -3.6303      1.00000
      3      -2.2501      1.00000
      4      -1.5249      1.00000
      5      -0.7608      1.00000
      6      -0.3503      1.00000
      7       0.8944      1.00000
      8       2.2994      1.00000
      9       2.8515      1.00575
     10       4.7183     -0.00000
     11       5.0799     -0.00000
     12       6.9216     -0.00000
     13       7.4666     -0.00000
     14       7.7786     -0.00000
     15       8.4226     -0.00000
     16       9.3452      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5440      1.00000
      2      -3.6303      1.00000
      3      -2.2501      1.00000
      4      -1.5249      1.00000
      5      -0.7608      1.00000
      6      -0.3503      1.00000
      7       0.8944      1.00000
      8       2.2994      1.00000
      9       2.8515      1.00575
     10       4.7183     -0.00000
     11       5.0799     -0.00000
     12       6.9216     -0.00000
     13       7.4666     -0.00000
     14       7.7786     -0.00000
     15       8.4230     -0.00000
     16       9.3362      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5440      1.00000
      2      -3.6303      1.00000
      3      -2.2501      1.00000
      4      -1.5249      1.00000
      5      -0.7608      1.00000
      6      -0.3503      1.00000
      7       0.8944      1.00000
      8       2.2994      1.00000
      9       2.8515      1.00575
     10       4.7183     -0.00000
     11       5.0799     -0.00000
     12       6.9216     -0.00000
     13       7.4666     -0.00000
     14       7.7786     -0.00000
     15       8.4226     -0.00000
     16       9.3559      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5440      1.00000
      2      -3.6303      1.00000
      3      -2.2501      1.00000
      4      -1.5249      1.00000
      5      -0.7608      1.00000
      6      -0.3503      1.00000
      7       0.8944      1.00000
      8       2.2994      1.00000
      9       2.8515      1.00575
     10       4.7183     -0.00000
     11       5.0799     -0.00000
     12       6.9216     -0.00000
     13       7.4666     -0.00000
     14       7.7786     -0.00000
     15       8.4226     -0.00000
     16       9.3960      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5440      1.00000
      2      -3.6303      1.00000
      3      -2.2501      1.00000
      4      -1.5249      1.00000
      5      -0.7608      1.00000
      6      -0.3503      1.00000
      7       0.8944      1.00000
      8       2.2994      1.00000
      9       2.8515      1.00575
     10       4.7183     -0.00000
     11       5.0799     -0.00000
     12       6.9216     -0.00000
     13       7.4666     -0.00000
     14       7.7786     -0.00000
     15       8.4226     -0.00000
     16       9.3282      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2685      1.00000
      2      -6.3504      1.00000
      3      -4.9538      1.00000
      4      -3.0665      1.00000
      5      -0.6500      1.00000
      6       1.9737      1.00000
      7       4.2713     -0.00000
      8       4.6869     -0.00000
      9       5.3006     -0.00000
     10       5.5725     -0.00000
     11       6.0932     -0.00000
     12       6.5963     -0.00000
     13       7.1264     -0.00000
     14       7.8425     -0.00000
     15       8.4117     -0.00000
     16       8.7110     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2685      1.00000
      2      -6.3504      1.00000
      3      -4.9538      1.00000
      4      -3.0665      1.00000
      5      -0.6500      1.00000
      6       1.9737      1.00000
      7       4.2713     -0.00000
      8       4.6869     -0.00000
      9       5.3006     -0.00000
     10       5.5725     -0.00000
     11       6.0932     -0.00000
     12       6.5963     -0.00000
     13       7.1264     -0.00000
     14       7.8445     -0.00000
     15       8.4115     -0.00000
     16       8.8004      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2685      1.00000
      2      -6.3504      1.00000
      3      -4.9538      1.00000
      4      -3.0665      1.00000
      5      -0.6500      1.00000
      6       1.9737      1.00000
      7       4.2713     -0.00000
      8       4.6869     -0.00000
      9       5.3006     -0.00000
     10       5.5725     -0.00000
     11       6.0932     -0.00000
     12       6.5963     -0.00000
     13       7.1264     -0.00000
     14       7.8423     -0.00000
     15       8.4128     -0.00000
     16       8.6922     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1471      1.00000
      2      -4.2316      1.00000
      3      -2.8411      1.00000
      4      -0.9851      1.00000
      5       0.7779      1.00000
      6       1.2182      1.00000
      7       2.0604      1.00000
      8       3.2337      0.65625
      9       3.7172     -0.00354
     10       4.2716     -0.00000
     11       4.7078     -0.00000
     12       5.1735     -0.00000
     13       6.2363     -0.00000
     14       7.2605     -0.00000
     15       7.5943     -0.00000
     16       7.9800     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1471      1.00000
      2      -4.2316      1.00000
      3      -2.8411      1.00000
      4      -0.9851      1.00000
      5       0.7779      1.00000
      6       1.2182      1.00000
      7       2.0604      1.00000
      8       3.2337      0.65625
      9       3.7172     -0.00354
     10       4.2716     -0.00000
     11       4.7078     -0.00000
     12       5.1735     -0.00000
     13       6.2363     -0.00000
     14       7.2605     -0.00000
     15       7.5944     -0.00000
     16       7.9799     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1471      1.00000
      2      -4.2316      1.00000
      3      -2.8411      1.00000
      4      -0.9851      1.00000
      5       0.7779      1.00000
      6       1.2182      1.00000
      7       2.0604      1.00000
      8       3.2337      0.65625
      9       3.7172     -0.00354
     10       4.2716     -0.00000
     11       4.7078     -0.00000
     12       5.1735     -0.00000
     13       6.2363     -0.00000
     14       7.2605     -0.00000
     15       7.5943     -0.00000
     16       7.9799     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1471      1.00000
      2      -4.2316      1.00000
      3      -2.8411      1.00000
      4      -0.9851      1.00000
      5       0.7779      1.00000
      6       1.2182      1.00000
      7       2.0604      1.00000
      8       3.2337      0.65625
      9       3.7172     -0.00354
     10       4.2716     -0.00000
     11       4.7078     -0.00000
     12       5.1735     -0.00000
     13       6.2363     -0.00000
     14       7.2605     -0.00000
     15       7.5944     -0.00000
     16       7.9799     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1471      1.00000
      2      -4.2316      1.00000
      3      -2.8411      1.00000
      4      -0.9851      1.00000
      5       0.7779      1.00000
      6       1.2182      1.00000
      7       2.0604      1.00000
      8       3.2337      0.65625
      9       3.7172     -0.00354
     10       4.2716     -0.00000
     11       4.7078     -0.00000
     12       5.1735     -0.00000
     13       6.2363     -0.00000
     14       7.2605     -0.00000
     15       7.5944     -0.00000
     16       7.9799     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1471      1.00000
      2      -4.2316      1.00000
      3      -2.8411      1.00000
      4      -0.9851      1.00000
      5       0.7779      1.00000
      6       1.2182      1.00000
      7       2.0604      1.00000
      8       3.2337      0.65625
      9       3.7172     -0.00354
     10       4.2716     -0.00000
     11       4.7078     -0.00000
     12       5.1735     -0.00000
     13       6.2363     -0.00000
     14       7.2605     -0.00000
     15       7.5944     -0.00000
     16       7.9799     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4354      1.00000
      2      -2.3971      1.00000
      3      -1.5275      1.00000
      4      -1.5170      1.00000
      5      -0.4000      1.00000
      6       0.0048      1.00000
      7       1.5297      1.00000
      8       2.2168      1.00000
      9       3.3658      0.14515
     10       3.6873     -0.00610
     11       4.4183     -0.00000
     12       5.1214     -0.00000
     13       6.0827     -0.00000
     14       6.6792     -0.00000
     15       6.9354     -0.00000
     16       7.6712     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4354      1.00000
      2      -2.3971      1.00000
      3      -1.5275      1.00000
      4      -1.5170      1.00000
      5      -0.4000      1.00000
      6       0.0048      1.00000
      7       1.5297      1.00000
      8       2.2168      1.00000
      9       3.3658      0.14516
     10       3.6873     -0.00610
     11       4.4183     -0.00000
     12       5.1214     -0.00000
     13       6.0827     -0.00000
     14       6.6792     -0.00000
     15       6.9354     -0.00000
     16       7.6712     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4354      1.00000
      2      -2.3971      1.00000
      3      -1.5275      1.00000
      4      -1.5170      1.00000
      5      -0.4000      1.00000
      6       0.0048      1.00000
      7       1.5297      1.00000
      8       2.2168      1.00000
      9       3.3658      0.14515
     10       3.6873     -0.00610
     11       4.4183     -0.00000
     12       5.1214     -0.00000
     13       6.0827     -0.00000
     14       6.6792     -0.00000
     15       6.9354     -0.00000
     16       7.6712     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7130      1.00000
      2      -1.8141      1.00000
      3      -0.4781      1.00000
      4       0.2644      1.00000
      5       0.3158      1.00000
      6       0.9207      1.00000
      7       1.1131      1.00000
      8       1.4083      1.00000
      9       2.5477      1.00000
     10       2.5655      1.00000
     11       4.4258     -0.00000
     12       4.4572     -0.00000
     13       5.0745     -0.00000
     14       6.4649     -0.00000
     15       6.9684     -0.00000
     16       6.9958     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7130      1.00000
      2      -1.8141      1.00000
      3      -0.4781      1.00000
      4       0.2644      1.00000
      5       0.3158      1.00000
      6       0.9207      1.00000
      7       1.1131      1.00000
      8       1.4083      1.00000
      9       2.5477      1.00000
     10       2.5655      1.00000
     11       4.4258     -0.00000
     12       4.4572     -0.00000
     13       5.0745     -0.00000
     14       6.4649     -0.00000
     15       6.9684     -0.00000
     16       6.9958     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7130      1.00000
      2      -1.8141      1.00000
      3      -0.4781      1.00000
      4       0.2644      1.00000
      5       0.3158      1.00000
      6       0.9207      1.00000
      7       1.1131      1.00000
      8       1.4083      1.00000
      9       2.5477      1.00000
     10       2.5655      1.00000
     11       4.4259     -0.00000
     12       4.4572     -0.00000
     13       5.0745     -0.00000
     14       6.4649     -0.00000
     15       6.9684     -0.00000
     16       6.9958     -0.00000
 Fermi energy:         3.2719208181

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8820      1.00000
      2      -9.9671      1.00000
      3      -8.5824      1.00000
      4      -6.7140      1.00000
      5      -4.3268      1.00000
      6      -1.5554      1.00000
      7       1.6221      1.00000
      8       4.6289     -0.00000
      9       5.3875     -0.00000
     10       7.9178     -0.00000
     11       7.9840     -0.00000
     12      11.8885      0.00000
     13      12.1822      0.00000
     14      16.0791      0.00000
     15      16.1577      0.00000
     16      16.6314      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5815      1.00000
      2      -9.6663      1.00000
      3      -8.2804      1.00000
      4      -6.4093      1.00000
      5      -4.0153      1.00000
      6      -1.2512      1.00000
      7       1.9309      1.00000
      8       4.8924     -0.00000
      9       5.6387     -0.00000
     10       8.1590     -0.00000
     11       8.2210     -0.00000
     12      12.0247      0.00000
     13      12.2855      0.00000
     14      12.4873      0.00000
     15      13.2536      0.00000
     16      14.1596      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5815      1.00000
      2      -9.6663      1.00000
      3      -8.2804      1.00000
      4      -6.4093      1.00000
      5      -4.0153      1.00000
      6      -1.2512      1.00000
      7       1.9309      1.00000
      8       4.8924     -0.00000
      9       5.6387     -0.00000
     10       8.1590     -0.00000
     11       8.2210     -0.00000
     12      12.0247      0.00000
     13      12.2855      0.00000
     14      12.4873      0.00000
     15      13.2534      0.00000
     16      14.0268      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5815      1.00000
      2      -9.6663      1.00000
      3      -8.2804      1.00000
      4      -6.4093      1.00000
      5      -4.0153      1.00000
      6      -1.2512      1.00000
      7       1.9309      1.00000
      8       4.8924     -0.00000
      9       5.6387     -0.00000
     10       8.1590     -0.00000
     11       8.2210     -0.00000
     12      12.0247      0.00000
     13      12.2855      0.00000
     14      12.4873      0.00000
     15      13.2537      0.00000
     16      14.1316      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6798      1.00000
      2      -8.7636      1.00000
      3      -7.3738      1.00000
      4      -5.4957      1.00000
      5      -3.0839      1.00000
      6      -0.3423      1.00000
      7       2.8232      1.00341
      8       5.6322     -0.00000
      9       6.3764     -0.00000
     10       8.0110     -0.00000
     11       8.7560      0.00000
     12       8.9078      0.00000
     13       9.3321      0.00000
     14      10.0775      0.00000
     15      11.6205      0.00000
     16      12.5088      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6798      1.00000
      2      -8.7636      1.00000
      3      -7.3738      1.00000
      4      -5.4957      1.00000
      5      -3.0839      1.00000
      6      -0.3423      1.00000
      7       2.8232      1.00341
      8       5.6322     -0.00000
      9       6.3764     -0.00000
     10       8.0110     -0.00000
     11       8.7560      0.00000
     12       8.9078      0.00000
     13       9.3321      0.00000
     14      10.0775      0.00000
     15      11.5955      0.00000
     16      12.7090      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6798      1.00000
      2      -8.7636      1.00000
      3      -7.3738      1.00000
      4      -5.4957      1.00000
      5      -3.0839      1.00000
      6      -0.3423      1.00000
      7       2.8232      1.00341
      8       5.6322     -0.00000
      9       6.3764     -0.00000
     10       8.0110     -0.00000
     11       8.7560      0.00000
     12       8.9078      0.00000
     13       9.3321      0.00000
     14      10.0775      0.00000
     15      11.5956      0.00000
     16      12.4136      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1747      1.00000
      2      -7.2569      1.00000
      3      -5.8616      1.00000
      4      -3.9756      1.00000
      5      -1.5517      1.00000
      6       1.1240      1.00000
      7       3.5681     -0.02832
      8       4.4300     -0.00000
      9       5.0238     -0.00000
     10       6.0857     -0.00000
     11       7.0913     -0.00000
     12       7.6648     -0.00000
     13       7.8431     -0.00000
     14       9.7593      0.00000
     15      10.1271      0.00000
     16      10.3676      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1747      1.00000
      2      -7.2569      1.00000
      3      -5.8616      1.00000
      4      -3.9756      1.00000
      5      -1.5517      1.00000
      6       1.1240      1.00000
      7       3.5681     -0.02832
      8       4.4300     -0.00000
      9       5.0238     -0.00000
     10       6.0857     -0.00000
     11       7.0913     -0.00000
     12       7.6648     -0.00000
     13       7.8431     -0.00000
     14       9.7593      0.00000
     15      10.1271      0.00000
     16      10.3675      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1747      1.00000
      2      -7.2569      1.00000
      3      -5.8616      1.00000
      4      -3.9756      1.00000
      5      -1.5517      1.00000
      6       1.1240      1.00000
      7       3.5681     -0.02832
      8       4.4300     -0.00000
      9       5.0238     -0.00000
     10       6.0857     -0.00000
     11       7.0913     -0.00000
     12       7.6648     -0.00000
     13       7.8431     -0.00000
     14       9.7593      0.00000
     15      10.1271      0.00000
     16      10.3676      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0607      1.00000
      2      -5.1425      1.00000
      3      -3.7456      1.00000
      4      -1.8784      1.00000
      5      -0.1170      1.00000
      6       0.3526      1.00000
      7       1.2106      1.00000
      8       2.4682      1.00000
      9       3.4005      0.05985
     10       4.2242     -0.00000
     11       6.2378     -0.00000
     12       6.5741     -0.00000
     13       8.6063     -0.00000
     14       9.0299      0.00000
     15       9.3970      0.00000
     16      10.5641      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0607      1.00000
      2      -5.1425      1.00000
      3      -3.7456      1.00000
      4      -1.8784      1.00000
      5      -0.1170      1.00000
      6       0.3526      1.00000
      7       1.2106      1.00000
      8       2.4682      1.00000
      9       3.4005      0.05985
     10       4.2242     -0.00000
     11       6.2378     -0.00000
     12       6.5741     -0.00000
     13       8.6063     -0.00000
     14       9.0299      0.00000
     15       9.3970      0.00000
     16      10.6475      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0607      1.00000
      2      -5.1425      1.00000
      3      -3.7456      1.00000
      4      -1.8784      1.00000
      5      -0.1170      1.00000
      6       0.3526      1.00000
      7       1.2106      1.00000
      8       2.4682      1.00000
      9       3.4005      0.05985
     10       4.2242     -0.00000
     11       6.2378     -0.00000
     12       6.5741     -0.00000
     13       8.6063     -0.00000
     14       9.0299      0.00000
     15       9.3970      0.00000
     16      10.5323      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3519      1.00000
      2      -3.3178      1.00000
      3      -2.4397      1.00000
      4      -2.4236      1.00000
      5      -1.2835      1.00000
      6      -0.8778      1.00000
      7       0.6706      1.00000
      8       1.3799      1.00000
      9       3.3934      0.07475
     10       3.5011     -0.03455
     11       5.7089     -0.00000
     12       6.0379     -0.00000
     13       8.3908     -0.00000
     14       8.8663      0.00000
     15      10.3877      0.00000
     16      10.7041      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3519      1.00000
      2      -3.3178      1.00000
      3      -2.4397      1.00000
      4      -2.4236      1.00000
      5      -1.2835      1.00000
      6      -0.8778      1.00000
      7       0.6706      1.00000
      8       1.3799      1.00000
      9       3.3934      0.07476
     10       3.5011     -0.03455
     11       5.7089     -0.00000
     12       6.0379     -0.00000
     13       8.3908     -0.00000
     14       8.8663      0.00000
     15      10.3032      0.00000
     16      10.5688      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3519      1.00000
      2      -3.3178      1.00000
      3      -2.4397      1.00000
      4      -2.4236      1.00000
      5      -1.2835      1.00000
      6      -0.8778      1.00000
      7       0.6706      1.00000
      8       1.3799      1.00000
      9       3.3934      0.07476
     10       3.5011     -0.03455
     11       5.7089     -0.00000
     12       6.0379     -0.00000
     13       8.3908     -0.00000
     14       8.8663      0.00000
     15      10.3111      0.00000
     16      10.5652      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9805      1.00000
      2      -9.0646      1.00000
      3      -7.6761      1.00000
      4      -5.8002      1.00000
      5      -3.3937      1.00000
      6      -0.6443      1.00000
      7       2.5333      1.00000
      8       5.4037     -0.00000
      9       6.1365     -0.00000
     10       8.6074     -0.00000
     11       8.6307     -0.00000
     12      10.4916      0.00000
     13      10.5413      0.00000
     14      11.0314      0.00000
     15      11.1879      0.00000
     16      12.0672      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9805      1.00000
      2      -9.0646      1.00000
      3      -7.6761      1.00000
      4      -5.8002      1.00000
      5      -3.3937      1.00000
      6      -0.6443      1.00000
      7       2.5333      1.00000
      8       5.4037     -0.00000
      9       6.1365     -0.00000
     10       8.6074     -0.00000
     11       8.6307     -0.00000
     12      10.4917      0.00000
     13      10.5413      0.00000
     14      11.0314      0.00000
     15      11.1881      0.00000
     16      12.0580      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9805      1.00000
      2      -9.0646      1.00000
      3      -7.6761      1.00000
      4      -5.8002      1.00000
      5      -3.3937      1.00000
      6      -0.6443      1.00000
      7       2.5333      1.00000
      8       5.4037     -0.00000
      9       6.1365     -0.00000
     10       8.6074     -0.00000
     11       8.6307     -0.00000
     12      10.4916      0.00000
     13      10.5413      0.00000
     14      11.0314      0.00000
     15      11.1877      0.00000
     16      12.1039      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7770      1.00000
      2      -7.8599      1.00000
      3      -6.4667      1.00000
      4      -4.5829      1.00000
      5      -2.1597      1.00000
      6       0.5539      1.00000
      7       3.6383     -0.01311
      8       5.8593     -0.00000
      9       6.7065     -0.00000
     10       7.0517     -0.00000
     11       7.2086     -0.00000
     12       8.2284     -0.00000
     13       8.8073      0.00000
     14       9.3927      0.00000
     15       9.7938      0.00000
     16       9.9641      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7770      1.00000
      2      -7.8599      1.00000
      3      -6.4667      1.00000
      4      -4.5829      1.00000
      5      -2.1597      1.00000
      6       0.5539      1.00000
      7       3.6383     -0.01311
      8       5.8593     -0.00000
      9       6.7065     -0.00000
     10       7.0517     -0.00000
     11       7.2086     -0.00000
     12       8.2284     -0.00000
     13       8.8074      0.00000
     14       9.3943      0.00000
     15       9.7962      0.00000
     16       9.9648      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7770      1.00000
      2      -7.8599      1.00000
      3      -6.4667      1.00000
      4      -4.5829      1.00000
      5      -2.1597      1.00000
      6       0.5539      1.00000
      7       3.6383     -0.01311
      8       5.8593     -0.00000
      9       6.7065     -0.00000
     10       7.0517     -0.00000
     11       7.2086     -0.00000
     12       8.2284     -0.00000
     13       8.8073      0.00000
     14       9.4041      0.00000
     15       9.7958      0.00000
     16       9.9658      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7770      1.00000
      2      -7.8599      1.00000
      3      -6.4667      1.00000
      4      -4.5829      1.00000
      5      -2.1597      1.00000
      6       0.5539      1.00000
      7       3.6383     -0.01311
      8       5.8593     -0.00000
      9       6.7065     -0.00000
     10       7.0517     -0.00000
     11       7.2086     -0.00000
     12       8.2284     -0.00000
     13       8.8086      0.00000
     14       9.3962      0.00000
     15       9.7949      0.00000
     16       9.9709      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7770      1.00000
      2      -7.8599      1.00000
      3      -6.4667      1.00000
      4      -4.5829      1.00000
      5      -2.1597      1.00000
      6       0.5539      1.00000
      7       3.6383     -0.01311
      8       5.8593     -0.00000
      9       6.7065     -0.00000
     10       7.0517     -0.00000
     11       7.2086     -0.00000
     12       8.2284     -0.00000
     13       8.8074      0.00000
     14       9.3926      0.00000
     15       9.7889      0.00000
     16       9.9679      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7770      1.00000
      2      -7.8599      1.00000
      3      -6.4667      1.00000
      4      -4.5829      1.00000
      5      -2.1597      1.00000
      6       0.5539      1.00000
      7       3.6383     -0.01311
      8       5.8593     -0.00000
      9       6.7065     -0.00000
     10       7.0517     -0.00000
     11       7.2086     -0.00000
     12       8.2284     -0.00000
     13       8.8073      0.00000
     14       9.3955      0.00000
     15       9.8014      0.00000
     16       9.9615      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9670      1.00000
      2      -6.0488      1.00000
      3      -4.6513      1.00000
      4      -2.7664      1.00000
      5      -0.3731      1.00000
      6       1.8182      1.00000
      7       2.4614      1.00000
      8       3.2287      0.67428
      9       4.4345     -0.00000
     10       5.4964     -0.00000
     11       6.1408     -0.00000
     12       7.4788     -0.00000
     13       8.0952     -0.00000
     14       8.3965     -0.00000
     15       8.7048     -0.00000
     16       8.9220      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9670      1.00000
      2      -6.0488      1.00000
      3      -4.6513      1.00000
      4      -2.7664      1.00000
      5      -0.3731      1.00000
      6       1.8182      1.00000
      7       2.4614      1.00000
      8       3.2287      0.67427
      9       4.4345     -0.00000
     10       5.4964     -0.00000
     11       6.1408     -0.00000
     12       7.4788     -0.00000
     13       8.0952     -0.00000
     14       8.3965     -0.00000
     15       8.7049     -0.00000
     16       8.9220      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9670      1.00000
      2      -6.0488      1.00000
      3      -4.6513      1.00000
      4      -2.7664      1.00000
      5      -0.3731      1.00000
      6       1.8182      1.00000
      7       2.4614      1.00000
      8       3.2287      0.67428
      9       4.4345     -0.00000
     10       5.4964     -0.00000
     11       6.1408     -0.00000
     12       7.4788     -0.00000
     13       8.0952     -0.00000
     14       8.3965     -0.00000
     15       8.7048     -0.00000
     16       8.9220      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9670      1.00000
      2      -6.0488      1.00000
      3      -4.6513      1.00000
      4      -2.7664      1.00000
      5      -0.3731      1.00000
      6       1.8182      1.00000
      7       2.4614      1.00000
      8       3.2287      0.67428
      9       4.4345     -0.00000
     10       5.4964     -0.00000
     11       6.1408     -0.00000
     12       7.4788     -0.00000
     13       8.0952     -0.00000
     14       8.3965     -0.00000
     15       8.7048     -0.00000
     16       8.9222      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9670      1.00000
      2      -6.0488      1.00000
      3      -4.6513      1.00000
      4      -2.7664      1.00000
      5      -0.3731      1.00000
      6       1.8182      1.00000
      7       2.4614      1.00000
      8       3.2287      0.67428
      9       4.4345     -0.00000
     10       5.4964     -0.00000
     11       6.1408     -0.00000
     12       7.4788     -0.00000
     13       8.0952     -0.00000
     14       8.3965     -0.00000
     15       8.7047     -0.00000
     16       8.9220      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9670      1.00000
      2      -6.0488      1.00000
      3      -4.6513      1.00000
      4      -2.7664      1.00000
      5      -0.3731      1.00000
      6       1.8182      1.00000
      7       2.4614      1.00000
      8       3.2287      0.67427
      9       4.4345     -0.00000
     10       5.4964     -0.00000
     11       6.1408     -0.00000
     12       7.4788     -0.00000
     13       8.0952     -0.00000
     14       8.3965     -0.00000
     15       8.7048     -0.00000
     16       8.9225      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5440      1.00000
      2      -3.6303      1.00000
      3      -2.2501      1.00000
      4      -1.5249      1.00000
      5      -0.7608      1.00000
      6      -0.3503      1.00000
      7       0.8944      1.00000
      8       2.2994      1.00000
      9       2.8515      1.00575
     10       4.7183     -0.00000
     11       5.0799     -0.00000
     12       6.9216     -0.00000
     13       7.4666     -0.00000
     14       7.7786     -0.00000
     15       8.4226     -0.00000
     16       9.3346      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5440      1.00000
      2      -3.6303      1.00000
      3      -2.2501      1.00000
      4      -1.5249      1.00000
      5      -0.7608      1.00000
      6      -0.3503      1.00000
      7       0.8944      1.00000
      8       2.2994      1.00000
      9       2.8515      1.00575
     10       4.7183     -0.00000
     11       5.0799     -0.00000
     12       6.9216     -0.00000
     13       7.4666     -0.00000
     14       7.7786     -0.00000
     15       8.4226     -0.00000
     16       9.3509      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5440      1.00000
      2      -3.6303      1.00000
      3      -2.2501      1.00000
      4      -1.5249      1.00000
      5      -0.7608      1.00000
      6      -0.3503      1.00000
      7       0.8944      1.00000
      8       2.2994      1.00000
      9       2.8515      1.00575
     10       4.7183     -0.00000
     11       5.0799     -0.00000
     12       6.9216     -0.00000
     13       7.4666     -0.00000
     14       7.7786     -0.00000
     15       8.4227     -0.00000
     16       9.3504      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5440      1.00000
      2      -3.6303      1.00000
      3      -2.2501      1.00000
      4      -1.5249      1.00000
      5      -0.7608      1.00000
      6      -0.3503      1.00000
      7       0.8944      1.00000
      8       2.2994      1.00000
      9       2.8515      1.00575
     10       4.7183     -0.00000
     11       5.0799     -0.00000
     12       6.9216     -0.00000
     13       7.4666     -0.00000
     14       7.7786     -0.00000
     15       8.4226     -0.00000
     16       9.3283      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5440      1.00000
      2      -3.6303      1.00000
      3      -2.2501      1.00000
      4      -1.5249      1.00000
      5      -0.7608      1.00000
      6      -0.3503      1.00000
      7       0.8944      1.00000
      8       2.2994      1.00000
      9       2.8515      1.00575
     10       4.7183     -0.00000
     11       5.0799     -0.00000
     12       6.9216     -0.00000
     13       7.4666     -0.00000
     14       7.7786     -0.00000
     15       8.4226     -0.00000
     16       9.3278      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5440      1.00000
      2      -3.6303      1.00000
      3      -2.2501      1.00000
      4      -1.5249      1.00000
      5      -0.7608      1.00000
      6      -0.3503      1.00000
      7       0.8944      1.00000
      8       2.2994      1.00000
      9       2.8515      1.00575
     10       4.7183     -0.00000
     11       5.0799     -0.00000
     12       6.9216     -0.00000
     13       7.4666     -0.00000
     14       7.7786     -0.00000
     15       8.4227     -0.00000
     16       9.3371      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2685      1.00000
      2      -6.3504      1.00000
      3      -4.9538      1.00000
      4      -3.0665      1.00000
      5      -0.6500      1.00000
      6       1.9737      1.00000
      7       4.2713     -0.00000
      8       4.6869     -0.00000
      9       5.3006     -0.00000
     10       5.5725     -0.00000
     11       6.0932     -0.00000
     12       6.5963     -0.00000
     13       7.1264     -0.00000
     14       7.8435     -0.00000
     15       8.4125     -0.00000
     16       8.8035      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2685      1.00000
      2      -6.3504      1.00000
      3      -4.9538      1.00000
      4      -3.0665      1.00000
      5      -0.6500      1.00000
      6       1.9737      1.00000
      7       4.2713     -0.00000
      8       4.6869     -0.00000
      9       5.3006     -0.00000
     10       5.5725     -0.00000
     11       6.0932     -0.00000
     12       6.5963     -0.00000
     13       7.1264     -0.00000
     14       7.8427     -0.00000
     15       8.4116     -0.00000
     16       8.7097     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2685      1.00000
      2      -6.3504      1.00000
      3      -4.9538      1.00000
      4      -3.0665      1.00000
      5      -0.6500      1.00000
      6       1.9737      1.00000
      7       4.2713     -0.00000
      8       4.6869     -0.00000
      9       5.3006     -0.00000
     10       5.5725     -0.00000
     11       6.0932     -0.00000
     12       6.5963     -0.00000
     13       7.1264     -0.00000
     14       7.8432     -0.00000
     15       8.4114     -0.00000
     16       8.8467      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1471      1.00000
      2      -4.2316      1.00000
      3      -2.8411      1.00000
      4      -0.9851      1.00000
      5       0.7779      1.00000
      6       1.2182      1.00000
      7       2.0604      1.00000
      8       3.2337      0.65625
      9       3.7172     -0.00354
     10       4.2716     -0.00000
     11       4.7078     -0.00000
     12       5.1735     -0.00000
     13       6.2363     -0.00000
     14       7.2605     -0.00000
     15       7.5944     -0.00000
     16       7.9799     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1471      1.00000
      2      -4.2316      1.00000
      3      -2.8411      1.00000
      4      -0.9851      1.00000
      5       0.7779      1.00000
      6       1.2182      1.00000
      7       2.0604      1.00000
      8       3.2337      0.65625
      9       3.7172     -0.00354
     10       4.2716     -0.00000
     11       4.7078     -0.00000
     12       5.1735     -0.00000
     13       6.2363     -0.00000
     14       7.2605     -0.00000
     15       7.5944     -0.00000
     16       7.9799     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1471      1.00000
      2      -4.2316      1.00000
      3      -2.8411      1.00000
      4      -0.9851      1.00000
      5       0.7779      1.00000
      6       1.2182      1.00000
      7       2.0604      1.00000
      8       3.2337      0.65625
      9       3.7172     -0.00354
     10       4.2716     -0.00000
     11       4.7078     -0.00000
     12       5.1735     -0.00000
     13       6.2363     -0.00000
     14       7.2605     -0.00000
     15       7.5944     -0.00000
     16       7.9799     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1471      1.00000
      2      -4.2316      1.00000
      3      -2.8411      1.00000
      4      -0.9851      1.00000
      5       0.7779      1.00000
      6       1.2182      1.00000
      7       2.0604      1.00000
      8       3.2337      0.65625
      9       3.7172     -0.00354
     10       4.2716     -0.00000
     11       4.7078     -0.00000
     12       5.1735     -0.00000
     13       6.2363     -0.00000
     14       7.2605     -0.00000
     15       7.5944     -0.00000
     16       7.9799     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1471      1.00000
      2      -4.2316      1.00000
      3      -2.8411      1.00000
      4      -0.9851      1.00000
      5       0.7779      1.00000
      6       1.2182      1.00000
      7       2.0604      1.00000
      8       3.2337      0.65625
      9       3.7172     -0.00354
     10       4.2716     -0.00000
     11       4.7078     -0.00000
     12       5.1735     -0.00000
     13       6.2363     -0.00000
     14       7.2605     -0.00000
     15       7.5944     -0.00000
     16       7.9799     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1471      1.00000
      2      -4.2316      1.00000
      3      -2.8411      1.00000
      4      -0.9851      1.00000
      5       0.7779      1.00000
      6       1.2182      1.00000
      7       2.0604      1.00000
      8       3.2337      0.65625
      9       3.7172     -0.00354
     10       4.2716     -0.00000
     11       4.7078     -0.00000
     12       5.1735     -0.00000
     13       6.2363     -0.00000
     14       7.2605     -0.00000
     15       7.5944     -0.00000
     16       7.9799     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4354      1.00000
      2      -2.3971      1.00000
      3      -1.5275      1.00000
      4      -1.5170      1.00000
      5      -0.4000      1.00000
      6       0.0048      1.00000
      7       1.5297      1.00000
      8       2.2168      1.00000
      9       3.3658      0.14516
     10       3.6873     -0.00610
     11       4.4183     -0.00000
     12       5.1214     -0.00000
     13       6.0827     -0.00000
     14       6.6792     -0.00000
     15       6.9354     -0.00000
     16       7.6712     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4354      1.00000
      2      -2.3971      1.00000
      3      -1.5275      1.00000
      4      -1.5170      1.00000
      5      -0.4000      1.00000
      6       0.0048      1.00000
      7       1.5297      1.00000
      8       2.2168      1.00000
      9       3.3658      0.14516
     10       3.6873     -0.00610
     11       4.4183     -0.00000
     12       5.1214     -0.00000
     13       6.0827     -0.00000
     14       6.6792     -0.00000
     15       6.9354     -0.00000
     16       7.6712     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4354      1.00000
      2      -2.3971      1.00000
      3      -1.5275      1.00000
      4      -1.5170      1.00000
      5      -0.4000      1.00000
      6       0.0048      1.00000
      7       1.5297      1.00000
      8       2.2168      1.00000
      9       3.3658      0.14515
     10       3.6873     -0.00610
     11       4.4183     -0.00000
     12       5.1214     -0.00000
     13       6.0827     -0.00000
     14       6.6792     -0.00000
     15       6.9354     -0.00000
     16       7.6712     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7130      1.00000
      2      -1.8141      1.00000
      3      -0.4781      1.00000
      4       0.2644      1.00000
      5       0.3158      1.00000
      6       0.9207      1.00000
      7       1.1131      1.00000
      8       1.4083      1.00000
      9       2.5477      1.00000
     10       2.5655      1.00000
     11       4.4258     -0.00000
     12       4.4572     -0.00000
     13       5.0745     -0.00000
     14       6.4649     -0.00000
     15       6.9684     -0.00000
     16       6.9958     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7130      1.00000
      2      -1.8141      1.00000
      3      -0.4781      1.00000
      4       0.2644      1.00000
      5       0.3158      1.00000
      6       0.9207      1.00000
      7       1.1131      1.00000
      8       1.4083      1.00000
      9       2.5477      1.00000
     10       2.5655      1.00000
     11       4.4258     -0.00000
     12       4.4572     -0.00000
     13       5.0745     -0.00000
     14       6.4649     -0.00000
     15       6.9684     -0.00000
     16       6.9958     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7130      1.00000
      2      -1.8141      1.00000
      3      -0.4781      1.00000
      4       0.2644      1.00000
      5       0.3158      1.00000
      6       0.9207      1.00000
      7       1.1131      1.00000
      8       1.4083      1.00000
      9       2.5477      1.00000
     10       2.5655      1.00000
     11       4.4258     -0.00000
     12       4.4572     -0.00000
     13       5.0745     -0.00000
     14       6.4649     -0.00000
     15       6.9684     -0.00000
     16       6.9958     -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
  8.062  13.762   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.762  23.486   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.470   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.470   0.000  -0.000  15.768   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.062  13.762   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.762  23.486   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.470   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.470   0.000  -0.000  15.768   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.614 -62.809   0.000  -0.044  -0.000  -0.000  -0.028   0.000
-62.809  33.542  -0.000   0.014   0.000   0.000   0.016  -0.000
  0.000  -0.000   2.103   0.000  -0.000  -0.326  -0.000   0.000
 -0.044   0.014   0.000   1.639   0.000   0.000  -0.252  -0.000
 -0.000   0.000  -0.000   0.000   2.103   0.000  -0.000  -0.326
 -0.000   0.000  -0.326   0.000   0.000   0.051  -0.000  -0.000
 -0.028   0.016  -0.000  -0.252  -0.000  -0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.326  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    201.9403: real time    203.3726
    FORNL :  cpu time      0.4539: real time      0.4594
    FORCOR:  cpu time      1.9690: real time      1.9800
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.538E-05 -.546E-05 0.182E+03   0.436E-13 0.275E-13 -.181E+03   0.545E-05 0.547E-05 -.129E+01
   0.648E-06 -.702E-07 0.903E+02   -.296E-14 0.577E-15 -.904E+02   0.481E-06 -.313E-06 0.196E+00
   0.624E-05 0.302E-05 -.663E+00   -.135E-12 -.803E-13 0.648E+00   -.760E-05 -.260E-05 0.440E-01
   0.230E-05 -.802E-05 -.912E+02   0.125E-12 0.807E-13 0.912E+02   -.419E-05 0.826E-05 -.497E-01
   -.338E-06 -.448E-05 -.180E+03   -.404E-13 -.254E-13 0.179E+03   0.506E-06 0.489E-05 0.110E+01
 -----------------------------------------------------------------------------------------------
   0.371E-05 -.157E-04 -.930E-02   -.971E-14 0.313E-14 0.000E+00   -.535E-05 0.157E-04 0.550E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000000     -0.126958
      0.00000      0.00000      2.33311         0.000001     -0.000001      0.054420
      1.42873      0.82488      4.67008        -0.000002     -0.000000      0.028475
      2.85746      1.64976      7.01501        -0.000001      0.000001      0.028968
      0.00000      0.00000      9.38813         0.000001      0.000000      0.015095
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000001     -0.003841


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89791553 eV

  energy  without entropy=      -13.88876007  energy(sigma->0) =      -13.89486371
 
 d Force = 0.5741553E-03[ 0.510E-03, 0.638E-03]  d Energy = 0.5764135E-03-0.226E-05
 d Force = 0.2770503E+01[ 0.277E+01, 0.277E+01]  d Ewald  = 0.2770503E+01-0.908E-07


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


    POTLOK:  cpu time      1.9541: real time      1.9652


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.906E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  15.5501
 eigenvalue spectrum of G is 15.5501


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


    WAVPRE:  cpu time      0.0060: real time      0.0499
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0703: real time      0.0706
    POTLOK:  cpu time      1.9667: real time      1.9783
    EDDIAG:  cpu time    277.6821: real time    280.0070
    CHARGE:  cpu time      0.2023: real time      0.2039
 writing wavefunctions
     LOOP+:  cpu time   3845.6815: real time   3878.0586


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


    POTLOK:  cpu time      0.7488: real time      0.7545
    SETDIJ:  cpu time      1.2348: real time      1.2402
    TRIAL :  cpu time    278.7649: real time    281.1471
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2035: real time      0.2051
    --------------------------------------------
      LOOP:  cpu time    280.9632: real time    283.3588

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1655175E-02  (-0.1130317E-02)
 number of electron      15.0000000 magnetization      -0.0000016
 augmentation part       -0.0026543 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.02549850
  -Hartree energ DENC   =      -691.77479765
  -exchange      EXHF   =        33.22309409
  -V(xc)+E(xc)   XCENC  =       -83.56029588
  PAW double counting   =    102878.81817004  -102777.86287414
  entropy T*S    EENTRO =        -0.00902121
  eigenvalues    EBANDS =       -34.33737627
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89625192 eV

  energy without entropy =      -13.88723071  energy(sigma->0) =      -13.89324485
  exchange ACFDT corr.  =        -0.00920277  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7282
    SETDIJ:  cpu time      1.2348: real time      1.2402
    TRIAL :  cpu time    277.5865: real time    279.9651
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2032: real time      0.2048
    --------------------------------------------
      LOOP:  cpu time    279.7505: real time    282.1418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7427766E-03  (-0.8093038E-03)
 number of electron      15.0000000 magnetization      -0.0000017
 augmentation part       -0.0026547 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.02549850
  -Hartree energ DENC   =      -691.29155261
  -exchange      EXHF   =        33.22073947
  -V(xc)+E(xc)   XCENC  =       -83.56114608
  PAW double counting   =    102878.89891570  -102777.94363786
  entropy T*S    EENTRO =        -0.00904728
  eigenvalues    EBANDS =       -34.81817485
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89699469 eV

  energy without entropy =      -13.88794741  energy(sigma->0) =      -13.89397893
  exchange ACFDT corr.  =        -0.00927583  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7217: real time      0.7274
    SETDIJ:  cpu time      1.2376: real time      1.2430
    TRIAL :  cpu time    277.5509: real time    279.9515
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2027: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time    279.7164: real time    282.1301

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6146340E-03  (-0.5054557E-03)
 number of electron      15.0000000 magnetization      -0.0000017
 augmentation part       -0.0026538 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.02549850
  -Hartree energ DENC   =      -691.09220904
  -exchange      EXHF   =        33.21888968
  -V(xc)+E(xc)   XCENC  =       -83.56178296
  PAW double counting   =    102876.80783465  -102775.85251464
  entropy T*S    EENTRO =        -0.00909848
  eigenvalues    EBANDS =       -35.01566248
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89760933 eV

  energy without entropy =      -13.88851084  energy(sigma->0) =      -13.89457650
  exchange ACFDT corr.  =        -0.00918857  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7283
    SETDIJ:  cpu time      1.2355: real time      1.2409
    TRIAL :  cpu time    277.8003: real time    280.1857
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2036: real time      0.2052
    --------------------------------------------
      LOOP:  cpu time    279.9656: real time    282.3639

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3528369E-03  (-0.2558458E-03)
 number of electron      15.0000000 magnetization      -0.0000017
 augmentation part       -0.0026559 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.02549850
  -Hartree energ DENC   =      -691.21306155
  -exchange      EXHF   =        33.21831870
  -V(xc)+E(xc)   XCENC  =       -83.56195543
  PAW double counting   =    102878.08952999  -102777.13422302
  entropy T*S    EENTRO =        -0.00911572
  eigenvalues    EBANDS =       -34.89435512
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89796216 eV

  energy without entropy =      -13.88884644  energy(sigma->0) =      -13.89492359
  exchange ACFDT corr.  =        -0.00922999  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7213: real time      0.7270
    SETDIJ:  cpu time      1.2349: real time      1.2403
    TRIAL :  cpu time    277.9269: real time    280.3098
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2027: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    280.0893: real time    282.4849

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1705346E-03  (-0.1104994E-03)
 number of electron      15.0000000 magnetization      -0.0000018
 augmentation part       -0.0026581 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.02549850
  -Hartree energ DENC   =      -691.31100152
  -exchange      EXHF   =        33.21836590
  -V(xc)+E(xc)   XCENC  =       -83.56193511
  PAW double counting   =    102887.10479658  -102786.14960370
  entropy T*S    EENTRO =        -0.00910614
  eigenvalues    EBANDS =       -34.79652187
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89813270 eV

  energy without entropy =      -13.88902656  energy(sigma->0) =      -13.89509732
  exchange ACFDT corr.  =        -0.00924115  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7218: real time      0.7275
    SETDIJ:  cpu time      1.2414: real time      1.2468
    TRIAL :  cpu time    277.5918: real time    279.9698
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2034: real time      0.2051
    --------------------------------------------
      LOOP:  cpu time    279.7621: real time    282.1528

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8073551E-04  (-0.5956956E-04)
 number of electron      15.0000000 magnetization      -0.0000018
 augmentation part       -0.0026573 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.02549850
  -Hartree energ DENC   =      -691.27978744
  -exchange      EXHF   =        33.21846548
  -V(xc)+E(xc)   XCENC  =       -83.56191270
  PAW double counting   =    102901.89688620  -102800.94178764
  entropy T*S    EENTRO =        -0.00909750
  eigenvalues    EBANDS =       -34.82785393
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89821343 eV

  energy without entropy =      -13.88911593  energy(sigma->0) =      -13.89518093
  exchange ACFDT corr.  =        -0.00922728  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7213: real time      0.7270
    SETDIJ:  cpu time      1.2344: real time      1.2399
    TRIAL :  cpu time    277.9018: real time    280.2954
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2034: real time      0.2050
    --------------------------------------------
      LOOP:  cpu time    280.0644: real time    282.4707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3781205E-04  (-0.3073526E-04)
 number of electron      15.0000000 magnetization      -0.0000019
 augmentation part       -0.0026528 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.02549850
  -Hartree energ DENC   =      -691.23804189
  -exchange      EXHF   =        33.21857387
  -V(xc)+E(xc)   XCENC  =       -83.56188372
  PAW double counting   =    102918.02805950  -102817.07295085
  entropy T*S    EENTRO =        -0.00909973
  eigenvalues    EBANDS =       -34.86979339
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89825124 eV

  energy without entropy =      -13.88915151  energy(sigma->0) =      -13.89521800
  exchange ACFDT corr.  =        -0.00921517  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7217: real time      0.7274
    SETDIJ:  cpu time      1.2441: real time      1.2496
    TRIAL :  cpu time    277.4563: real time    279.8501
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2033: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time    279.6289: real time    282.0354

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2489513E-04  (-0.2162187E-04)
 number of electron      15.0000000 magnetization      -0.0000019
 augmentation part       -0.0026463 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.02549850
  -Hartree energ DENC   =      -691.25641453
  -exchange      EXHF   =        33.21871599
  -V(xc)+E(xc)   XCENC  =       -83.56183277
  PAW double counting   =    102933.76473382  -102832.80965124
  entropy T*S    EENTRO =        -0.00910788
  eigenvalues    EBANDS =       -34.85161043
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89827614 eV

  energy without entropy =      -13.88916826  energy(sigma->0) =      -13.89524018
  exchange ACFDT corr.  =        -0.00921487  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7284
    SETDIJ:  cpu time      1.2437: real time      1.2491
    TRIAL :  cpu time    277.6042: real time    279.9990
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2036: real time      0.2052
    --------------------------------------------
      LOOP:  cpu time    279.7777: real time    282.1852

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1612588E-04  (-0.1339121E-04)
 number of electron      15.0000000 magnetization      -0.0000020
 augmentation part       -0.0026400 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.02549850
  -Hartree energ DENC   =      -691.29066876
  -exchange      EXHF   =        33.21877897
  -V(xc)+E(xc)   XCENC  =       -83.56180535
  PAW double counting   =    102948.28777440  -102847.33269975
  entropy T*S    EENTRO =        -0.00911319
  eigenvalues    EBANDS =       -34.81744664
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89829227 eV

  energy without entropy =      -13.88917908  energy(sigma->0) =      -13.89525454
  exchange ACFDT corr.  =        -0.00922065  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7280
    SETDIJ:  cpu time      1.2435: real time      1.2488
    TRIAL :  cpu time    277.3839: real time    279.7782
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2027: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time    279.5559: real time    281.9632

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1034775E-04  (-0.7090304E-05)
 number of electron      15.0000000 magnetization      -0.0000020
 augmentation part       -0.0026346 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.02549850
  -Hartree energ DENC   =      -691.29010971
  -exchange      EXHF   =        33.21870961
  -V(xc)+E(xc)   XCENC  =       -83.56182563
  PAW double counting   =    102961.37836004  -102860.42327355
  entropy T*S    EENTRO =        -0.00911352
  eigenvalues    EBANDS =       -34.81793293
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89830261 eV

  energy without entropy =      -13.88918909  energy(sigma->0) =      -13.89526477
  exchange ACFDT corr.  =        -0.00922351  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7276
    SETDIJ:  cpu time      1.2446: real time      1.2501
    TRIAL :  cpu time    277.9431: real time    280.3331
    CORREC:  cpu time      0.0029: real time      0.0030
    EDDIAG:  cpu time    277.6032: real time    279.9238
    CHARGE:  cpu time      0.2025: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time    557.7196: real time    562.4427

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5402064E-05  (-0.3578581E-05)
 number of electron      15.0000000 magnetization      -0.0000020
 augmentation part       -0.0026302 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.02549850
  -Hartree energ DENC   =      -691.26714426
  -exchange      EXHF   =        33.21853502
  -V(xc)+E(xc)   XCENC  =       -83.56186370
  PAW double counting   =    102973.01910106  -102872.06399610
  entropy T*S    EENTRO =        -0.00911369
  eigenvalues    EBANDS =       -34.84076859
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89830802 eV

  energy without entropy =      -13.88919432  energy(sigma->0) =      -13.89527012
  exchange ACFDT corr.  =        -0.00922170  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9789


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7471       2 -69.7959       3 -69.8805       4 -69.7878       5 -69.7510
 
 
 
 E-fermi :   3.2760     XC(G=0):  -5.1219     alpha+bet : -8.9779

 Fermi energy:         3.2759790335

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8711      1.00000
      2      -9.9619      1.00000
      3      -8.5786      1.00000
      4      -6.7096      1.00000
      5      -4.3309      1.00000
      6      -1.5549      1.00000
      7       1.6151      1.00000
      8       4.6237     -0.00000
      9       5.3852     -0.00000
     10       7.9158     -0.00000
     11       7.9809     -0.00000
     12      11.8877      0.00000
     13      12.1791      0.00000
     14      16.0881      0.00000
     15      16.1889      0.00000
     16      16.2986      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5706      1.00000
      2      -9.6611      1.00000
      3      -8.2765      1.00000
      4      -6.4049      1.00000
      5      -4.0194      1.00000
      6      -1.2506      1.00000
      7       1.9240      1.00000
      8       4.8873     -0.00000
      9       5.6365     -0.00000
     10       8.1571     -0.00000
     11       8.2181     -0.00000
     12      12.0266      0.00000
     13      12.2850      0.00000
     14      12.4931      0.00000
     15      13.2571      0.00000
     16      14.0662      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5706      1.00000
      2      -9.6611      1.00000
      3      -8.2765      1.00000
      4      -6.4049      1.00000
      5      -4.0194      1.00000
      6      -1.2506      1.00000
      7       1.9240      1.00000
      8       4.8873     -0.00000
      9       5.6365     -0.00000
     10       8.1571     -0.00000
     11       8.2181     -0.00000
     12      12.0266      0.00000
     13      12.2850      0.00000
     14      12.4931      0.00000
     15      13.2577      0.00000
     16      14.0372      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5706      1.00000
      2      -9.6611      1.00000
      3      -8.2765      1.00000
      4      -6.4049      1.00000
      5      -4.0194      1.00000
      6      -1.2506      1.00000
      7       1.9240      1.00000
      8       4.8873     -0.00000
      9       5.6365     -0.00000
     10       8.1571     -0.00000
     11       8.2181     -0.00000
     12      12.0265      0.00000
     13      12.2850      0.00000
     14      12.4931      0.00000
     15      13.2572      0.00000
     16      14.0830      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6689      1.00000
      2      -8.7584      1.00000
      3      -7.3700      1.00000
      4      -5.4913      1.00000
      5      -3.0880      1.00000
      6      -0.3418      1.00000
      7       2.8166      1.00276
      8       5.6276     -0.00000
      9       6.3743     -0.00000
     10       8.0192     -0.00000
     11       8.7583      0.00000
     12       8.9057      0.00000
     13       9.3334      0.00000
     14      10.0805      0.00000
     15      11.5992      0.00000
     16      12.4427      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6689      1.00000
      2      -8.7584      1.00000
      3      -7.3700      1.00000
      4      -5.4913      1.00000
      5      -3.0880      1.00000
      6      -0.3418      1.00000
      7       2.8166      1.00276
      8       5.6276     -0.00000
      9       6.3743     -0.00000
     10       8.0192     -0.00000
     11       8.7583      0.00000
     12       8.9057      0.00000
     13       9.3334      0.00000
     14      10.0805      0.00000
     15      11.5992      0.00000
     16      12.6403      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6689      1.00000
      2      -8.7584      1.00000
      3      -7.3700      1.00000
      4      -5.4913      1.00000
      5      -3.0880      1.00000
      6      -0.3418      1.00000
      7       2.8166      1.00276
      8       5.6276     -0.00000
      9       6.3743     -0.00000
     10       8.0192     -0.00000
     11       8.7583      0.00000
     12       8.9057      0.00000
     13       9.3334      0.00000
     14      10.0805      0.00000
     15      11.5995      0.00000
     16      12.7185      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1637      1.00000
      2      -7.2518      1.00000
      3      -5.8577      1.00000
      4      -3.9711      1.00000
      5      -1.5559      1.00000
      6       1.1247      1.00000
      7       3.5745     -0.02784
      8       4.4313     -0.00000
      9       5.0240     -0.00000
     10       6.0890     -0.00000
     11       7.0875     -0.00000
     12       7.6628     -0.00000
     13       7.8464     -0.00000
     14       9.7547      0.00000
     15      10.1266      0.00000
     16      10.3647      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1637      1.00000
      2      -7.2518      1.00000
      3      -5.8577      1.00000
      4      -3.9711      1.00000
      5      -1.5559      1.00000
      6       1.1247      1.00000
      7       3.5745     -0.02784
      8       4.4313     -0.00000
      9       5.0240     -0.00000
     10       6.0890     -0.00000
     11       7.0875     -0.00000
     12       7.6628     -0.00000
     13       7.8464     -0.00000
     14       9.7547      0.00000
     15      10.1266      0.00000
     16      10.3649      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1637      1.00000
      2      -7.2518      1.00000
      3      -5.8577      1.00000
      4      -3.9711      1.00000
      5      -1.5559      1.00000
      6       1.1247      1.00000
      7       3.5745     -0.02784
      8       4.4313     -0.00000
      9       5.0240     -0.00000
     10       6.0890     -0.00000
     11       7.0875     -0.00000
     12       7.6628     -0.00000
     13       7.8464     -0.00000
     14       9.7547      0.00000
     15      10.1266      0.00000
     16      10.3648      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0495      1.00000
      2      -5.1373      1.00000
      3      -3.7417      1.00000
      4      -1.8737      1.00000
      5      -0.1073      1.00000
      6       0.3537      1.00000
      7       1.2124      1.00000
      8       2.4709      1.00000
      9       3.4005      0.06863
     10       4.2284     -0.00000
     11       6.2323     -0.00000
     12       6.5685     -0.00000
     13       8.6030     -0.00000
     14       9.0286      0.00000
     15       9.3950      0.00000
     16      10.6393      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0495      1.00000
      2      -5.1373      1.00000
      3      -3.7417      1.00000
      4      -1.8737      1.00000
      5      -0.1073      1.00000
      6       0.3537      1.00000
      7       1.2124      1.00000
      8       2.4709      1.00000
      9       3.4005      0.06862
     10       4.2284     -0.00000
     11       6.2323     -0.00000
     12       6.5685     -0.00000
     13       8.6030     -0.00000
     14       9.0286      0.00000
     15       9.3949      0.00000
     16      10.6536      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0495      1.00000
      2      -5.1373      1.00000
      3      -3.7417      1.00000
      4      -1.8737      1.00000
      5      -0.1073      1.00000
      6       0.3537      1.00000
      7       1.2124      1.00000
      8       2.4709      1.00000
      9       3.4005      0.06862
     10       4.2284     -0.00000
     11       6.2323     -0.00000
     12       6.5685     -0.00000
     13       8.6030     -0.00000
     14       9.0286      0.00000
     15       9.3949      0.00000
     16      10.5938      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3409      1.00000
      2      -3.3062      1.00000
      3      -2.4353      1.00000
      4      -2.4175      1.00000
      5      -1.2792      1.00000
      6      -0.8739      1.00000
      7       0.6755      1.00000
      8       1.3832      1.00000
      9       3.3889      0.09487
     10       3.4962     -0.03290
     11       5.7098     -0.00000
     12       6.0372     -0.00000
     13       8.3829     -0.00000
     14       8.8621      0.00000
     15      10.5172      0.00000
     16      10.6811      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3409      1.00000
      2      -3.3062      1.00000
      3      -2.4353      1.00000
      4      -2.4175      1.00000
      5      -1.2792      1.00000
      6      -0.8739      1.00000
      7       0.6755      1.00000
      8       1.3832      1.00000
      9       3.3889      0.09487
     10       3.4962     -0.03290
     11       5.7098     -0.00000
     12       6.0372     -0.00000
     13       8.3829     -0.00000
     14       8.8621      0.00000
     15      10.2856      0.00000
     16      10.5653      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3409      1.00000
      2      -3.3062      1.00000
      3      -2.4353      1.00000
      4      -2.4175      1.00000
      5      -1.2792      1.00000
      6      -0.8739      1.00000
      7       0.6755      1.00000
      8       1.3832      1.00000
      9       3.3889      0.09487
     10       3.4962     -0.03290
     11       5.7098     -0.00000
     12       6.0372     -0.00000
     13       8.3829     -0.00000
     14       8.8621      0.00000
     15      10.2967      0.00000
     16      10.5698      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9695      1.00000
      2      -9.0594      1.00000
      3      -7.6723      1.00000
      4      -5.7958      1.00000
      5      -3.3979      1.00000
      6      -0.6438      1.00000
      7       2.5266      1.00000
      8       5.3987     -0.00000
      9       6.1344     -0.00000
     10       8.6061     -0.00000
     11       8.6288     -0.00000
     12      10.5012      0.00000
     13      10.5501      0.00000
     14      11.0370      0.00000
     15      11.1928      0.00000
     16      12.0593      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9695      1.00000
      2      -9.0594      1.00000
      3      -7.6723      1.00000
      4      -5.7958      1.00000
      5      -3.3979      1.00000
      6      -0.6438      1.00000
      7       2.5266      1.00000
      8       5.3987     -0.00000
      9       6.1344     -0.00000
     10       8.6061     -0.00000
     11       8.6288     -0.00000
     12      10.5012      0.00000
     13      10.5501      0.00000
     14      11.0373      0.00000
     15      11.1917      0.00000
     16      12.0912      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9695      1.00000
      2      -9.0594      1.00000
      3      -7.6723      1.00000
      4      -5.7958      1.00000
      5      -3.3979      1.00000
      6      -0.6438      1.00000
      7       2.5266      1.00000
      8       5.3987     -0.00000
      9       6.1344     -0.00000
     10       8.6061     -0.00000
     11       8.6288     -0.00000
     12      10.5012      0.00000
     13      10.5501      0.00000
     14      11.0370      0.00000
     15      11.1920      0.00000
     16      12.0626      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7660      1.00000
      2      -7.8547      1.00000
      3      -6.4629      1.00000
      4      -4.5785      1.00000
      5      -2.1639      1.00000
      6       0.5544      1.00000
      7       3.6328     -0.01496
      8       5.8640     -0.00000
      9       6.7072     -0.00000
     10       7.0552     -0.00000
     11       7.2074     -0.00000
     12       8.2325     -0.00000
     13       8.8154      0.00000
     14       9.4008      0.00000
     15       9.7925      0.00000
     16       9.9712      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7660      1.00000
      2      -7.8547      1.00000
      3      -6.4629      1.00000
      4      -4.5785      1.00000
      5      -2.1639      1.00000
      6       0.5544      1.00000
      7       3.6328     -0.01496
      8       5.8640     -0.00000
      9       6.7072     -0.00000
     10       7.0552     -0.00000
     11       7.2074     -0.00000
     12       8.2325     -0.00000
     13       8.8154      0.00000
     14       9.3989      0.00000
     15       9.7870      0.00000
     16       9.9699      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7660      1.00000
      2      -7.8547      1.00000
      3      -6.4629      1.00000
      4      -4.5785      1.00000
      5      -2.1639      1.00000
      6       0.5544      1.00000
      7       3.6328     -0.01496
      8       5.8640     -0.00000
      9       6.7072     -0.00000
     10       7.0552     -0.00000
     11       7.2074     -0.00000
     12       8.2325     -0.00000
     13       8.8157      0.00000
     14       9.4048      0.00000
     15       9.7916      0.00000
     16       9.9560      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7660      1.00000
      2      -7.8547      1.00000
      3      -6.4629      1.00000
      4      -4.5785      1.00000
      5      -2.1639      1.00000
      6       0.5544      1.00000
      7       3.6328     -0.01496
      8       5.8640     -0.00000
      9       6.7072     -0.00000
     10       7.0552     -0.00000
     11       7.2074     -0.00000
     12       8.2325     -0.00000
     13       8.8154      0.00000
     14       9.3974      0.00000
     15       9.7895      0.00000
     16       9.9696      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7660      1.00000
      2      -7.8547      1.00000
      3      -6.4629      1.00000
      4      -4.5785      1.00000
      5      -2.1639      1.00000
      6       0.5544      1.00000
      7       3.6328     -0.01496
      8       5.8640     -0.00000
      9       6.7072     -0.00000
     10       7.0552     -0.00000
     11       7.2074     -0.00000
     12       8.2325     -0.00000
     13       8.8154      0.00000
     14       9.3960      0.00000
     15       9.7941      0.00000
     16       9.9571      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7660      1.00000
      2      -7.8547      1.00000
      3      -6.4629      1.00000
      4      -4.5785      1.00000
      5      -2.1639      1.00000
      6       0.5544      1.00000
      7       3.6328     -0.01496
      8       5.8640     -0.00000
      9       6.7072     -0.00000
     10       7.0552     -0.00000
     11       7.2074     -0.00000
     12       8.2325     -0.00000
     13       8.8153      0.00000
     14       9.3961      0.00000
     15       9.7901      0.00000
     16       9.9266      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9559      1.00000
      2      -6.0436      1.00000
      3      -4.6474      1.00000
      4      -2.7618      1.00000
      5      -0.3768      1.00000
      6       1.8259      1.00000
      7       2.4663      1.00000
      8       3.2321      0.67766
      9       4.4379     -0.00000
     10       5.4905     -0.00000
     11       6.1453     -0.00000
     12       7.4844     -0.00000
     13       8.0938     -0.00000
     14       8.3959     -0.00000
     15       8.7032     -0.00000
     16       8.9228      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9559      1.00000
      2      -6.0436      1.00000
      3      -4.6474      1.00000
      4      -2.7618      1.00000
      5      -0.3768      1.00000
      6       1.8259      1.00000
      7       2.4663      1.00000
      8       3.2321      0.67767
      9       4.4379     -0.00000
     10       5.4905     -0.00000
     11       6.1453     -0.00000
     12       7.4844     -0.00000
     13       8.0938     -0.00000
     14       8.3959     -0.00000
     15       8.7032     -0.00000
     16       8.9228      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9559      1.00000
      2      -6.0436      1.00000
      3      -4.6474      1.00000
      4      -2.7618      1.00000
      5      -0.3768      1.00000
      6       1.8259      1.00000
      7       2.4663      1.00000
      8       3.2321      0.67766
      9       4.4379     -0.00000
     10       5.4905     -0.00000
     11       6.1453     -0.00000
     12       7.4844     -0.00000
     13       8.0938     -0.00000
     14       8.3959     -0.00000
     15       8.7033     -0.00000
     16       8.9238      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9559      1.00000
      2      -6.0436      1.00000
      3      -4.6474      1.00000
      4      -2.7618      1.00000
      5      -0.3768      1.00000
      6       1.8259      1.00000
      7       2.4663      1.00000
      8       3.2321      0.67766
      9       4.4379     -0.00000
     10       5.4905     -0.00000
     11       6.1453     -0.00000
     12       7.4844     -0.00000
     13       8.0938     -0.00000
     14       8.3959     -0.00000
     15       8.7031     -0.00000
     16       8.9228      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9559      1.00000
      2      -6.0436      1.00000
      3      -4.6474      1.00000
      4      -2.7618      1.00000
      5      -0.3768      1.00000
      6       1.8259      1.00000
      7       2.4663      1.00000
      8       3.2321      0.67766
      9       4.4379     -0.00000
     10       5.4905     -0.00000
     11       6.1453     -0.00000
     12       7.4844     -0.00000
     13       8.0938     -0.00000
     14       8.3959     -0.00000
     15       8.7031     -0.00000
     16       8.9228      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9559      1.00000
      2      -6.0436      1.00000
      3      -4.6474      1.00000
      4      -2.7618      1.00000
      5      -0.3768      1.00000
      6       1.8259      1.00000
      7       2.4663      1.00000
      8       3.2321      0.67767
      9       4.4379     -0.00000
     10       5.4905     -0.00000
     11       6.1453     -0.00000
     12       7.4844     -0.00000
     13       8.0938     -0.00000
     14       8.3959     -0.00000
     15       8.7031     -0.00000
     16       8.9231      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5326      1.00000
      2      -3.6251      1.00000
      3      -2.2461      1.00000
      4      -1.5135      1.00000
      5      -0.7549      1.00000
      6      -0.3460      1.00000
      7       0.8977      1.00000
      8       2.2964      1.00000
      9       2.8545      1.00562
     10       4.7182     -0.00000
     11       5.0770     -0.00000
     12       6.9285     -0.00000
     13       7.4662     -0.00000
     14       7.7789     -0.00000
     15       8.4223     -0.00000
     16       9.3346      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5326      1.00000
      2      -3.6251      1.00000
      3      -2.2461      1.00000
      4      -1.5135      1.00000
      5      -0.7549      1.00000
      6      -0.3460      1.00000
      7       0.8977      1.00000
      8       2.2964      1.00000
      9       2.8545      1.00562
     10       4.7182     -0.00000
     11       5.0770     -0.00000
     12       6.9285     -0.00000
     13       7.4662     -0.00000
     14       7.7789     -0.00000
     15       8.4223     -0.00000
     16       9.3414      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5326      1.00000
      2      -3.6251      1.00000
      3      -2.2461      1.00000
      4      -1.5135      1.00000
      5      -0.7549      1.00000
      6      -0.3460      1.00000
      7       0.8977      1.00000
      8       2.2964      1.00000
      9       2.8545      1.00562
     10       4.7182     -0.00000
     11       5.0770     -0.00000
     12       6.9285     -0.00000
     13       7.4662     -0.00000
     14       7.7789     -0.00000
     15       8.4224     -0.00000
     16       9.3333      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5326      1.00000
      2      -3.6251      1.00000
      3      -2.2461      1.00000
      4      -1.5135      1.00000
      5      -0.7549      1.00000
      6      -0.3460      1.00000
      7       0.8977      1.00000
      8       2.2964      1.00000
      9       2.8545      1.00562
     10       4.7182     -0.00000
     11       5.0770     -0.00000
     12       6.9285     -0.00000
     13       7.4662     -0.00000
     14       7.7789     -0.00000
     15       8.4223     -0.00000
     16       9.3399      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5326      1.00000
      2      -3.6251      1.00000
      3      -2.2461      1.00000
      4      -1.5135      1.00000
      5      -0.7549      1.00000
      6      -0.3460      1.00000
      7       0.8977      1.00000
      8       2.2964      1.00000
      9       2.8545      1.00562
     10       4.7182     -0.00000
     11       5.0770     -0.00000
     12       6.9285     -0.00000
     13       7.4662     -0.00000
     14       7.7789     -0.00000
     15       8.4223     -0.00000
     16       9.3795      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5326      1.00000
      2      -3.6251      1.00000
      3      -2.2461      1.00000
      4      -1.5135      1.00000
      5      -0.7549      1.00000
      6      -0.3460      1.00000
      7       0.8977      1.00000
      8       2.2964      1.00000
      9       2.8545      1.00562
     10       4.7182     -0.00000
     11       5.0770     -0.00000
     12       6.9285     -0.00000
     13       7.4662     -0.00000
     14       7.7789     -0.00000
     15       8.4223     -0.00000
     16       9.3305      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2573      1.00000
      2      -6.3452      1.00000
      3      -4.9499      1.00000
      4      -3.0619      1.00000
      5      -0.6540      1.00000
      6       1.9748      1.00000
      7       4.2777     -0.00000
      8       4.6975     -0.00000
      9       5.3036     -0.00000
     10       5.5782     -0.00000
     11       6.0914     -0.00000
     12       6.6003     -0.00000
     13       7.1294     -0.00000
     14       7.8404     -0.00000
     15       8.4096     -0.00000
     16       8.7050     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2573      1.00000
      2      -6.3452      1.00000
      3      -4.9499      1.00000
      4      -3.0619      1.00000
      5      -0.6540      1.00000
      6       1.9748      1.00000
      7       4.2777     -0.00000
      8       4.6975     -0.00000
      9       5.3036     -0.00000
     10       5.5782     -0.00000
     11       6.0914     -0.00000
     12       6.6003     -0.00000
     13       7.1294     -0.00000
     14       7.8414     -0.00000
     15       8.4094     -0.00000
     16       8.7820      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2573      1.00000
      2      -6.3452      1.00000
      3      -4.9499      1.00000
      4      -3.0619      1.00000
      5      -0.6540      1.00000
      6       1.9748      1.00000
      7       4.2777     -0.00000
      8       4.6975     -0.00000
      9       5.3036     -0.00000
     10       5.5782     -0.00000
     11       6.0914     -0.00000
     12       6.6003     -0.00000
     13       7.1294     -0.00000
     14       7.8404     -0.00000
     15       8.4103     -0.00000
     16       8.6920     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1358      1.00000
      2      -4.2263      1.00000
      3      -2.8371      1.00000
      4      -0.9803      1.00000
      5       0.7877      1.00000
      6       1.2197      1.00000
      7       2.0632      1.00000
      8       3.2383      0.65481
      9       3.7251     -0.00331
     10       4.2753     -0.00000
     11       4.7122     -0.00000
     12       5.1770     -0.00000
     13       6.2391     -0.00000
     14       7.2539     -0.00000
     15       7.5897     -0.00000
     16       7.9830     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1358      1.00000
      2      -4.2263      1.00000
      3      -2.8371      1.00000
      4      -0.9803      1.00000
      5       0.7877      1.00000
      6       1.2197      1.00000
      7       2.0632      1.00000
      8       3.2383      0.65481
      9       3.7251     -0.00331
     10       4.2753     -0.00000
     11       4.7122     -0.00000
     12       5.1770     -0.00000
     13       6.2391     -0.00000
     14       7.2539     -0.00000
     15       7.5897     -0.00000
     16       7.9830     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1358      1.00000
      2      -4.2263      1.00000
      3      -2.8371      1.00000
      4      -0.9803      1.00000
      5       0.7877      1.00000
      6       1.2197      1.00000
      7       2.0632      1.00000
      8       3.2383      0.65481
      9       3.7251     -0.00331
     10       4.2753     -0.00000
     11       4.7122     -0.00000
     12       5.1770     -0.00000
     13       6.2391     -0.00000
     14       7.2539     -0.00000
     15       7.5897     -0.00000
     16       7.9830     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1358      1.00000
      2      -4.2263      1.00000
      3      -2.8371      1.00000
      4      -0.9803      1.00000
      5       0.7877      1.00000
      6       1.2197      1.00000
      7       2.0632      1.00000
      8       3.2383      0.65481
      9       3.7251     -0.00331
     10       4.2753     -0.00000
     11       4.7122     -0.00000
     12       5.1770     -0.00000
     13       6.2391     -0.00000
     14       7.2539     -0.00000
     15       7.5897     -0.00000
     16       7.9830     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1358      1.00000
      2      -4.2263      1.00000
      3      -2.8371      1.00000
      4      -0.9803      1.00000
      5       0.7877      1.00000
      6       1.2197      1.00000
      7       2.0632      1.00000
      8       3.2383      0.65481
      9       3.7251     -0.00331
     10       4.2753     -0.00000
     11       4.7122     -0.00000
     12       5.1770     -0.00000
     13       6.2391     -0.00000
     14       7.2539     -0.00000
     15       7.5897     -0.00000
     16       7.9830     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1358      1.00000
      2      -4.2263      1.00000
      3      -2.8371      1.00000
      4      -0.9803      1.00000
      5       0.7877      1.00000
      6       1.2197      1.00000
      7       2.0632      1.00000
      8       3.2383      0.65481
      9       3.7251     -0.00331
     10       4.2753     -0.00000
     11       4.7122     -0.00000
     12       5.1770     -0.00000
     13       6.2391     -0.00000
     14       7.2539     -0.00000
     15       7.5897     -0.00000
     16       7.9830     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4240      1.00000
      2      -2.3852      1.00000
      3      -1.5212      1.00000
      4      -1.5125      1.00000
      5      -0.3955      1.00000
      6       0.0089      1.00000
      7       1.5349      1.00000
      8       2.2204      1.00000
      9       3.3772      0.12560
     10       3.6881     -0.00647
     11       4.4154     -0.00000
     12       5.1216     -0.00000
     13       6.0847     -0.00000
     14       6.6801     -0.00000
     15       6.9347     -0.00000
     16       7.6750     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4240      1.00000
      2      -2.3852      1.00000
      3      -1.5212      1.00000
      4      -1.5125      1.00000
      5      -0.3955      1.00000
      6       0.0089      1.00000
      7       1.5349      1.00000
      8       2.2204      1.00000
      9       3.3772      0.12560
     10       3.6881     -0.00647
     11       4.4154     -0.00000
     12       5.1216     -0.00000
     13       6.0847     -0.00000
     14       6.6801     -0.00000
     15       6.9347     -0.00000
     16       7.6750     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4240      1.00000
      2      -2.3852      1.00000
      3      -1.5212      1.00000
      4      -1.5125      1.00000
      5      -0.3955      1.00000
      6       0.0089      1.00000
      7       1.5349      1.00000
      8       2.2204      1.00000
      9       3.3772      0.12560
     10       3.6881     -0.00647
     11       4.4154     -0.00000
     12       5.1216     -0.00000
     13       6.0847     -0.00000
     14       6.6801     -0.00000
     15       6.9347     -0.00000
     16       7.6750     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7012      1.00000
      2      -1.8087      1.00000
      3      -0.4738      1.00000
      4       0.2763      1.00000
      5       0.3280      1.00000
      6       0.9278      1.00000
      7       1.1175      1.00000
      8       1.4133      1.00000
      9       2.5524      1.00000
     10       2.5684      1.00000
     11       4.4220     -0.00000
     12       4.4612     -0.00000
     13       5.0775     -0.00000
     14       6.4645     -0.00000
     15       6.9631     -0.00000
     16       6.9925     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7012      1.00000
      2      -1.8087      1.00000
      3      -0.4738      1.00000
      4       0.2763      1.00000
      5       0.3280      1.00000
      6       0.9278      1.00000
      7       1.1175      1.00000
      8       1.4133      1.00000
      9       2.5524      1.00000
     10       2.5684      1.00000
     11       4.4220     -0.00000
     12       4.4612     -0.00000
     13       5.0775     -0.00000
     14       6.4645     -0.00000
     15       6.9631     -0.00000
     16       6.9925     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7012      1.00000
      2      -1.8087      1.00000
      3      -0.4738      1.00000
      4       0.2763      1.00000
      5       0.3280      1.00000
      6       0.9278      1.00000
      7       1.1175      1.00000
      8       1.4133      1.00000
      9       2.5524      1.00000
     10       2.5684      1.00000
     11       4.4220     -0.00000
     12       4.4612     -0.00000
     13       5.0775     -0.00000
     14       6.4645     -0.00000
     15       6.9631     -0.00000
     16       6.9925     -0.00000
 Fermi energy:         3.2759790335

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8711      1.00000
      2      -9.9619      1.00000
      3      -8.5786      1.00000
      4      -6.7096      1.00000
      5      -4.3309      1.00000
      6      -1.5549      1.00000
      7       1.6151      1.00000
      8       4.6237     -0.00000
      9       5.3852     -0.00000
     10       7.9158     -0.00000
     11       7.9809     -0.00000
     12      11.8877      0.00000
     13      12.1791      0.00000
     14      16.0883      0.00000
     15      16.1521      0.00000
     16      16.5350      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5706      1.00000
      2      -9.6612      1.00000
      3      -8.2765      1.00000
      4      -6.4049      1.00000
      5      -4.0194      1.00000
      6      -1.2506      1.00000
      7       1.9240      1.00000
      8       4.8873     -0.00000
      9       5.6365     -0.00000
     10       8.1571     -0.00000
     11       8.2181     -0.00000
     12      12.0265      0.00000
     13      12.2850      0.00000
     14      12.4930      0.00000
     15      13.2571      0.00000
     16      14.1626      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5706      1.00000
      2      -9.6612      1.00000
      3      -8.2765      1.00000
      4      -6.4049      1.00000
      5      -4.0194      1.00000
      6      -1.2506      1.00000
      7       1.9240      1.00000
      8       4.8873     -0.00000
      9       5.6365     -0.00000
     10       8.1571     -0.00000
     11       8.2181     -0.00000
     12      12.0265      0.00000
     13      12.2850      0.00000
     14      12.4931      0.00000
     15      13.2570      0.00000
     16      14.0367      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5706      1.00000
      2      -9.6612      1.00000
      3      -8.2765      1.00000
      4      -6.4049      1.00000
      5      -4.0194      1.00000
      6      -1.2506      1.00000
      7       1.9240      1.00000
      8       4.8873     -0.00000
      9       5.6365     -0.00000
     10       8.1571     -0.00000
     11       8.2181     -0.00000
     12      12.0265      0.00000
     13      12.2850      0.00000
     14      12.4931      0.00000
     15      13.2572      0.00000
     16      14.1320      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6689      1.00000
      2      -8.7584      1.00000
      3      -7.3700      1.00000
      4      -5.4913      1.00000
      5      -3.0880      1.00000
      6      -0.3418      1.00000
      7       2.8166      1.00276
      8       5.6276     -0.00000
      9       6.3743     -0.00000
     10       8.0192     -0.00000
     11       8.7583      0.00000
     12       8.9057      0.00000
     13       9.3334      0.00000
     14      10.0805      0.00000
     15      11.6131      0.00000
     16      12.4815      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6689      1.00000
      2      -8.7584      1.00000
      3      -7.3700      1.00000
      4      -5.4913      1.00000
      5      -3.0880      1.00000
      6      -0.3418      1.00000
      7       2.8166      1.00276
      8       5.6276     -0.00000
      9       6.3743     -0.00000
     10       8.0192     -0.00000
     11       8.7583      0.00000
     12       8.9057      0.00000
     13       9.3334      0.00000
     14      10.0805      0.00000
     15      11.5992      0.00000
     16      12.7040      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6689      1.00000
      2      -8.7584      1.00000
      3      -7.3700      1.00000
      4      -5.4913      1.00000
      5      -3.0880      1.00000
      6      -0.3418      1.00000
      7       2.8166      1.00276
      8       5.6276     -0.00000
      9       6.3743     -0.00000
     10       8.0192     -0.00000
     11       8.7583      0.00000
     12       8.9057      0.00000
     13       9.3334      0.00000
     14      10.0805      0.00000
     15      11.5992      0.00000
     16      12.4176      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1637      1.00000
      2      -7.2518      1.00000
      3      -5.8577      1.00000
      4      -3.9711      1.00000
      5      -1.5559      1.00000
      6       1.1247      1.00000
      7       3.5745     -0.02784
      8       4.4313     -0.00000
      9       5.0240     -0.00000
     10       6.0890     -0.00000
     11       7.0875     -0.00000
     12       7.6628     -0.00000
     13       7.8464     -0.00000
     14       9.7547      0.00000
     15      10.1266      0.00000
     16      10.3647      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1637      1.00000
      2      -7.2518      1.00000
      3      -5.8577      1.00000
      4      -3.9711      1.00000
      5      -1.5559      1.00000
      6       1.1247      1.00000
      7       3.5745     -0.02784
      8       4.4313     -0.00000
      9       5.0240     -0.00000
     10       6.0890     -0.00000
     11       7.0875     -0.00000
     12       7.6628     -0.00000
     13       7.8464     -0.00000
     14       9.7547      0.00000
     15      10.1266      0.00000
     16      10.3647      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1637      1.00000
      2      -7.2518      1.00000
      3      -5.8577      1.00000
      4      -3.9711      1.00000
      5      -1.5559      1.00000
      6       1.1247      1.00000
      7       3.5745     -0.02784
      8       4.4313     -0.00000
      9       5.0240     -0.00000
     10       6.0890     -0.00000
     11       7.0875     -0.00000
     12       7.6628     -0.00000
     13       7.8464     -0.00000
     14       9.7547      0.00000
     15      10.1266      0.00000
     16      10.3647      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0495      1.00000
      2      -5.1373      1.00000
      3      -3.7417      1.00000
      4      -1.8737      1.00000
      5      -0.1073      1.00000
      6       0.3537      1.00000
      7       1.2124      1.00000
      8       2.4709      1.00000
      9       3.4005      0.06863
     10       4.2284     -0.00000
     11       6.2323     -0.00000
     12       6.5685     -0.00000
     13       8.6030     -0.00000
     14       9.0286      0.00000
     15       9.3949      0.00000
     16      10.5579      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0495      1.00000
      2      -5.1373      1.00000
      3      -3.7417      1.00000
      4      -1.8737      1.00000
      5      -0.1073      1.00000
      6       0.3537      1.00000
      7       1.2124      1.00000
      8       2.4709      1.00000
      9       3.4005      0.06863
     10       4.2284     -0.00000
     11       6.2323     -0.00000
     12       6.5685     -0.00000
     13       8.6030     -0.00000
     14       9.0286      0.00000
     15       9.3949      0.00000
     16      10.6279      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0495      1.00000
      2      -5.1373      1.00000
      3      -3.7417      1.00000
      4      -1.8737      1.00000
      5      -0.1073      1.00000
      6       0.3537      1.00000
      7       1.2124      1.00000
      8       2.4709      1.00000
      9       3.4005      0.06863
     10       4.2284     -0.00000
     11       6.2323     -0.00000
     12       6.5685     -0.00000
     13       8.6030     -0.00000
     14       9.0286      0.00000
     15       9.3949      0.00000
     16      10.5314      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3409      1.00000
      2      -3.3062      1.00000
      3      -2.4353      1.00000
      4      -2.4175      1.00000
      5      -1.2792      1.00000
      6      -0.8739      1.00000
      7       0.6755      1.00000
      8       1.3832      1.00000
      9       3.3889      0.09487
     10       3.4962     -0.03290
     11       5.7098     -0.00000
     12       6.0372     -0.00000
     13       8.3829     -0.00000
     14       8.8621      0.00000
     15      10.3538      0.00000
     16      10.6641      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3409      1.00000
      2      -3.3062      1.00000
      3      -2.4353      1.00000
      4      -2.4175      1.00000
      5      -1.2792      1.00000
      6      -0.8739      1.00000
      7       0.6755      1.00000
      8       1.3832      1.00000
      9       3.3889      0.09488
     10       3.4962     -0.03290
     11       5.7098     -0.00000
     12       6.0372     -0.00000
     13       8.3829     -0.00000
     14       8.8621      0.00000
     15      10.3006      0.00000
     16      10.5651      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3409      1.00000
      2      -3.3062      1.00000
      3      -2.4353      1.00000
      4      -2.4175      1.00000
      5      -1.2793      1.00000
      6      -0.8739      1.00000
      7       0.6755      1.00000
      8       1.3832      1.00000
      9       3.3889      0.09488
     10       3.4962     -0.03290
     11       5.7098     -0.00000
     12       6.0372     -0.00000
     13       8.3829     -0.00000
     14       8.8621      0.00000
     15      10.3073      0.00000
     16      10.5642      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9695      1.00000
      2      -9.0594      1.00000
      3      -7.6723      1.00000
      4      -5.7958      1.00000
      5      -3.3979      1.00000
      6      -0.6438      1.00000
      7       2.5266      1.00000
      8       5.3987     -0.00000
      9       6.1344     -0.00000
     10       8.6061     -0.00000
     11       8.6288     -0.00000
     12      10.5012      0.00000
     13      10.5501      0.00000
     14      11.0370      0.00000
     15      11.1918      0.00000
     16      12.0662      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9695      1.00000
      2      -9.0594      1.00000
      3      -7.6723      1.00000
      4      -5.7958      1.00000
      5      -3.3979      1.00000
      6      -0.6438      1.00000
      7       2.5266      1.00000
      8       5.3987     -0.00000
      9       6.1344     -0.00000
     10       8.6061     -0.00000
     11       8.6288     -0.00000
     12      10.5012      0.00000
     13      10.5501      0.00000
     14      11.0370      0.00000
     15      11.1919      0.00000
     16      12.0592      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9695      1.00000
      2      -9.0594      1.00000
      3      -7.6723      1.00000
      4      -5.7958      1.00000
      5      -3.3979      1.00000
      6      -0.6438      1.00000
      7       2.5266      1.00000
      8       5.3987     -0.00000
      9       6.1344     -0.00000
     10       8.6061     -0.00000
     11       8.6288     -0.00000
     12      10.5012      0.00000
     13      10.5501      0.00000
     14      11.0370      0.00000
     15      11.1917      0.00000
     16      12.0966      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7660      1.00000
      2      -7.8547      1.00000
      3      -6.4629      1.00000
      4      -4.5785      1.00000
      5      -2.1639      1.00000
      6       0.5544      1.00000
      7       3.6328     -0.01496
      8       5.8640     -0.00000
      9       6.7072     -0.00000
     10       7.0552     -0.00000
     11       7.2074     -0.00000
     12       8.2325     -0.00000
     13       8.8153      0.00000
     14       9.3961      0.00000
     15       9.7910      0.00000
     16       9.9637      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7660      1.00000
      2      -7.8547      1.00000
      3      -6.4629      1.00000
      4      -4.5785      1.00000
      5      -2.1639      1.00000
      6       0.5544      1.00000
      7       3.6328     -0.01496
      8       5.8640     -0.00000
      9       6.7072     -0.00000
     10       7.0552     -0.00000
     11       7.2074     -0.00000
     12       8.2325     -0.00000
     13       8.8154      0.00000
     14       9.3969      0.00000
     15       9.7935      0.00000
     16       9.9645      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7660      1.00000
      2      -7.8547      1.00000
      3      -6.4629      1.00000
      4      -4.5785      1.00000
      5      -2.1639      1.00000
      6       0.5544      1.00000
      7       3.6328     -0.01496
      8       5.8640     -0.00000
      9       6.7072     -0.00000
     10       7.0552     -0.00000
     11       7.2074     -0.00000
     12       8.2325     -0.00000
     13       8.8153      0.00000
     14       9.4047      0.00000
     15       9.7929      0.00000
     16       9.9659      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7660      1.00000
      2      -7.8547      1.00000
      3      -6.4629      1.00000
      4      -4.5785      1.00000
      5      -2.1639      1.00000
      6       0.5544      1.00000
      7       3.6328     -0.01496
      8       5.8640     -0.00000
      9       6.7072     -0.00000
     10       7.0552     -0.00000
     11       7.2074     -0.00000
     12       8.2325     -0.00000
     13       8.8162      0.00000
     14       9.3987      0.00000
     15       9.7921      0.00000
     16       9.9707      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7660      1.00000
      2      -7.8547      1.00000
      3      -6.4629      1.00000
      4      -4.5785      1.00000
      5      -2.1639      1.00000
      6       0.5544      1.00000
      7       3.6328     -0.01496
      8       5.8640     -0.00000
      9       6.7072     -0.00000
     10       7.0552     -0.00000
     11       7.2074     -0.00000
     12       8.2325     -0.00000
     13       8.8154      0.00000
     14       9.3960      0.00000
     15       9.7867      0.00000
     16       9.9678      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7660      1.00000
      2      -7.8547      1.00000
      3      -6.4629      1.00000
      4      -4.5785      1.00000
      5      -2.1639      1.00000
      6       0.5544      1.00000
      7       3.6328     -0.01496
      8       5.8640     -0.00000
      9       6.7072     -0.00000
     10       7.0552     -0.00000
     11       7.2074     -0.00000
     12       8.2325     -0.00000
     13       8.8153      0.00000
     14       9.3978      0.00000
     15       9.7984      0.00000
     16       9.9617      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9559      1.00000
      2      -6.0436      1.00000
      3      -4.6474      1.00000
      4      -2.7618      1.00000
      5      -0.3768      1.00000
      6       1.8259      1.00000
      7       2.4663      1.00000
      8       3.2321      0.67767
      9       4.4379     -0.00000
     10       5.4905     -0.00000
     11       6.1453     -0.00000
     12       7.4844     -0.00000
     13       8.0938     -0.00000
     14       8.3959     -0.00000
     15       8.7031     -0.00000
     16       8.9228      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9559      1.00000
      2      -6.0436      1.00000
      3      -4.6474      1.00000
      4      -2.7618      1.00000
      5      -0.3768      1.00000
      6       1.8259      1.00000
      7       2.4663      1.00000
      8       3.2321      0.67767
      9       4.4379     -0.00000
     10       5.4905     -0.00000
     11       6.1453     -0.00000
     12       7.4844     -0.00000
     13       8.0938     -0.00000
     14       8.3959     -0.00000
     15       8.7032     -0.00000
     16       8.9228      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9559      1.00000
      2      -6.0436      1.00000
      3      -4.6474      1.00000
      4      -2.7618      1.00000
      5      -0.3768      1.00000
      6       1.8259      1.00000
      7       2.4663      1.00000
      8       3.2321      0.67767
      9       4.4379     -0.00000
     10       5.4905     -0.00000
     11       6.1453     -0.00000
     12       7.4844     -0.00000
     13       8.0938     -0.00000
     14       8.3959     -0.00000
     15       8.7032     -0.00000
     16       8.9228      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9559      1.00000
      2      -6.0436      1.00000
      3      -4.6474      1.00000
      4      -2.7618      1.00000
      5      -0.3768      1.00000
      6       1.8259      1.00000
      7       2.4663      1.00000
      8       3.2321      0.67767
      9       4.4379     -0.00000
     10       5.4905     -0.00000
     11       6.1453     -0.00000
     12       7.4844     -0.00000
     13       8.0938     -0.00000
     14       8.3959     -0.00000
     15       8.7032     -0.00000
     16       8.9229      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9559      1.00000
      2      -6.0436      1.00000
      3      -4.6474      1.00000
      4      -2.7618      1.00000
      5      -0.3768      1.00000
      6       1.8259      1.00000
      7       2.4663      1.00000
      8       3.2321      0.67767
      9       4.4379     -0.00000
     10       5.4905     -0.00000
     11       6.1453     -0.00000
     12       7.4844     -0.00000
     13       8.0938     -0.00000
     14       8.3959     -0.00000
     15       8.7031     -0.00000
     16       8.9228      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9559      1.00000
      2      -6.0436      1.00000
      3      -4.6474      1.00000
      4      -2.7618      1.00000
      5      -0.3768      1.00000
      6       1.8259      1.00000
      7       2.4663      1.00000
      8       3.2321      0.67767
      9       4.4379     -0.00000
     10       5.4905     -0.00000
     11       6.1453     -0.00000
     12       7.4844     -0.00000
     13       8.0938     -0.00000
     14       8.3959     -0.00000
     15       8.7031     -0.00000
     16       8.9230      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5326      1.00000
      2      -3.6251      1.00000
      3      -2.2461      1.00000
      4      -1.5135      1.00000
      5      -0.7549      1.00000
      6      -0.3460      1.00000
      7       0.8977      1.00000
      8       2.2964      1.00000
      9       2.8545      1.00562
     10       4.7182     -0.00000
     11       5.0770     -0.00000
     12       6.9285     -0.00000
     13       7.4662     -0.00000
     14       7.7789     -0.00000
     15       8.4223     -0.00000
     16       9.3347      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5326      1.00000
      2      -3.6251      1.00000
      3      -2.2461      1.00000
      4      -1.5135      1.00000
      5      -0.7549      1.00000
      6      -0.3460      1.00000
      7       0.8977      1.00000
      8       2.2964      1.00000
      9       2.8545      1.00562
     10       4.7182     -0.00000
     11       5.0770     -0.00000
     12       6.9285     -0.00000
     13       7.4662     -0.00000
     14       7.7789     -0.00000
     15       8.4223     -0.00000
     16       9.3462      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5326      1.00000
      2      -3.6251      1.00000
      3      -2.2461      1.00000
      4      -1.5135      1.00000
      5      -0.7549      1.00000
      6      -0.3460      1.00000
      7       0.8977      1.00000
      8       2.2964      1.00000
      9       2.8545      1.00562
     10       4.7182     -0.00000
     11       5.0770     -0.00000
     12       6.9285     -0.00000
     13       7.4662     -0.00000
     14       7.7789     -0.00000
     15       8.4223     -0.00000
     16       9.3454      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5326      1.00000
      2      -3.6251      1.00000
      3      -2.2461      1.00000
      4      -1.5135      1.00000
      5      -0.7549      1.00000
      6      -0.3460      1.00000
      7       0.8977      1.00000
      8       2.2964      1.00000
      9       2.8545      1.00562
     10       4.7182     -0.00000
     11       5.0770     -0.00000
     12       6.9285     -0.00000
     13       7.4662     -0.00000
     14       7.7789     -0.00000
     15       8.4223     -0.00000
     16       9.3306      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5326      1.00000
      2      -3.6251      1.00000
      3      -2.2461      1.00000
      4      -1.5135      1.00000
      5      -0.7549      1.00000
      6      -0.3460      1.00000
      7       0.8977      1.00000
      8       2.2964      1.00000
      9       2.8545      1.00562
     10       4.7182     -0.00000
     11       5.0770     -0.00000
     12       6.9285     -0.00000
     13       7.4662     -0.00000
     14       7.7789     -0.00000
     15       8.4223     -0.00000
     16       9.3303      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5326      1.00000
      2      -3.6251      1.00000
      3      -2.2461      1.00000
      4      -1.5135      1.00000
      5      -0.7549      1.00000
      6      -0.3460      1.00000
      7       0.8977      1.00000
      8       2.2964      1.00000
      9       2.8545      1.00562
     10       4.7182     -0.00000
     11       5.0770     -0.00000
     12       6.9285     -0.00000
     13       7.4662     -0.00000
     14       7.7789     -0.00000
     15       8.4223     -0.00000
     16       9.3359      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2573      1.00000
      2      -6.3452      1.00000
      3      -4.9499      1.00000
      4      -3.0619      1.00000
      5      -0.6540      1.00000
      6       1.9748      1.00000
      7       4.2777     -0.00000
      8       4.6975     -0.00000
      9       5.3036     -0.00000
     10       5.5782     -0.00000
     11       6.0914     -0.00000
     12       6.6003     -0.00000
     13       7.1294     -0.00000
     14       7.8409     -0.00000
     15       8.4102     -0.00000
     16       8.7826      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2573      1.00000
      2      -6.3452      1.00000
      3      -4.9499      1.00000
      4      -3.0619      1.00000
      5      -0.6540      1.00000
      6       1.9748      1.00000
      7       4.2777     -0.00000
      8       4.6975     -0.00000
      9       5.3036     -0.00000
     10       5.5782     -0.00000
     11       6.0914     -0.00000
     12       6.6003     -0.00000
     13       7.1294     -0.00000
     14       7.8405     -0.00000
     15       8.4095     -0.00000
     16       8.7041     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2573      1.00000
      2      -6.3452      1.00000
      3      -4.9499      1.00000
      4      -3.0619      1.00000
      5      -0.6540      1.00000
      6       1.9748      1.00000
      7       4.2777     -0.00000
      8       4.6975     -0.00000
      9       5.3036     -0.00000
     10       5.5782     -0.00000
     11       6.0914     -0.00000
     12       6.6003     -0.00000
     13       7.1294     -0.00000
     14       7.8408     -0.00000
     15       8.4094     -0.00000
     16       8.8291      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1358      1.00000
      2      -4.2263      1.00000
      3      -2.8371      1.00000
      4      -0.9803      1.00000
      5       0.7877      1.00000
      6       1.2197      1.00000
      7       2.0632      1.00000
      8       3.2383      0.65481
      9       3.7251     -0.00331
     10       4.2753     -0.00000
     11       4.7122     -0.00000
     12       5.1770     -0.00000
     13       6.2391     -0.00000
     14       7.2539     -0.00000
     15       7.5897     -0.00000
     16       7.9830     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1358      1.00000
      2      -4.2263      1.00000
      3      -2.8371      1.00000
      4      -0.9803      1.00000
      5       0.7877      1.00000
      6       1.2197      1.00000
      7       2.0632      1.00000
      8       3.2383      0.65482
      9       3.7251     -0.00331
     10       4.2753     -0.00000
     11       4.7122     -0.00000
     12       5.1770     -0.00000
     13       6.2390     -0.00000
     14       7.2539     -0.00000
     15       7.5897     -0.00000
     16       7.9830     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1358      1.00000
      2      -4.2263      1.00000
      3      -2.8371      1.00000
      4      -0.9803      1.00000
      5       0.7877      1.00000
      6       1.2197      1.00000
      7       2.0632      1.00000
      8       3.2383      0.65481
      9       3.7251     -0.00331
     10       4.2753     -0.00000
     11       4.7122     -0.00000
     12       5.1770     -0.00000
     13       6.2390     -0.00000
     14       7.2539     -0.00000
     15       7.5897     -0.00000
     16       7.9830     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1358      1.00000
      2      -4.2263      1.00000
      3      -2.8371      1.00000
      4      -0.9803      1.00000
      5       0.7877      1.00000
      6       1.2197      1.00000
      7       2.0632      1.00000
      8       3.2383      0.65481
      9       3.7251     -0.00331
     10       4.2753     -0.00000
     11       4.7122     -0.00000
     12       5.1770     -0.00000
     13       6.2390     -0.00000
     14       7.2539     -0.00000
     15       7.5897     -0.00000
     16       7.9830     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1358      1.00000
      2      -4.2263      1.00000
      3      -2.8371      1.00000
      4      -0.9803      1.00000
      5       0.7877      1.00000
      6       1.2197      1.00000
      7       2.0632      1.00000
      8       3.2383      0.65481
      9       3.7251     -0.00331
     10       4.2753     -0.00000
     11       4.7122     -0.00000
     12       5.1770     -0.00000
     13       6.2390     -0.00000
     14       7.2539     -0.00000
     15       7.5897     -0.00000
     16       7.9830     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1358      1.00000
      2      -4.2263      1.00000
      3      -2.8371      1.00000
      4      -0.9803      1.00000
      5       0.7877      1.00000
      6       1.2197      1.00000
      7       2.0632      1.00000
      8       3.2383      0.65482
      9       3.7251     -0.00331
     10       4.2753     -0.00000
     11       4.7122     -0.00000
     12       5.1770     -0.00000
     13       6.2391     -0.00000
     14       7.2539     -0.00000
     15       7.5897     -0.00000
     16       7.9830     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4240      1.00000
      2      -2.3852      1.00000
      3      -1.5212      1.00000
      4      -1.5125      1.00000
      5      -0.3955      1.00000
      6       0.0089      1.00000
      7       1.5349      1.00000
      8       2.2204      1.00000
      9       3.3772      0.12560
     10       3.6881     -0.00647
     11       4.4154     -0.00000
     12       5.1216     -0.00000
     13       6.0847     -0.00000
     14       6.6801     -0.00000
     15       6.9347     -0.00000
     16       7.6750     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4240      1.00000
      2      -2.3852      1.00000
      3      -1.5212      1.00000
      4      -1.5125      1.00000
      5      -0.3955      1.00000
      6       0.0089      1.00000
      7       1.5349      1.00000
      8       2.2204      1.00000
      9       3.3772      0.12560
     10       3.6881     -0.00647
     11       4.4154     -0.00000
     12       5.1216     -0.00000
     13       6.0847     -0.00000
     14       6.6801     -0.00000
     15       6.9347     -0.00000
     16       7.6750     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4240      1.00000
      2      -2.3852      1.00000
      3      -1.5212      1.00000
      4      -1.5125      1.00000
      5      -0.3955      1.00000
      6       0.0089      1.00000
      7       1.5349      1.00000
      8       2.2204      1.00000
      9       3.3772      0.12560
     10       3.6881     -0.00647
     11       4.4154     -0.00000
     12       5.1216     -0.00000
     13       6.0847     -0.00000
     14       6.6801     -0.00000
     15       6.9347     -0.00000
     16       7.6750     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7012      1.00000
      2      -1.8087      1.00000
      3      -0.4738      1.00000
      4       0.2763      1.00000
      5       0.3280      1.00000
      6       0.9278      1.00000
      7       1.1175      1.00000
      8       1.4133      1.00000
      9       2.5524      1.00000
     10       2.5684      1.00000
     11       4.4220     -0.00000
     12       4.4612     -0.00000
     13       5.0775     -0.00000
     14       6.4645     -0.00000
     15       6.9631     -0.00000
     16       6.9925     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7012      1.00000
      2      -1.8087      1.00000
      3      -0.4738      1.00000
      4       0.2763      1.00000
      5       0.3280      1.00000
      6       0.9278      1.00000
      7       1.1175      1.00000
      8       1.4133      1.00000
      9       2.5524      1.00000
     10       2.5684      1.00000
     11       4.4220     -0.00000
     12       4.4612     -0.00000
     13       5.0775     -0.00000
     14       6.4645     -0.00000
     15       6.9631     -0.00000
     16       6.9925     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7012      1.00000
      2      -1.8087      1.00000
      3      -0.4738      1.00000
      4       0.2763      1.00000
      5       0.3280      1.00000
      6       0.9278      1.00000
      7       1.1175      1.00000
      8       1.4133      1.00000
      9       2.5524      1.00000
     10       2.5684      1.00000
     11       4.4220     -0.00000
     12       4.4612     -0.00000
     13       5.0775     -0.00000
     14       6.4645     -0.00000
     15       6.9631     -0.00000
     16       6.9925     -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
  8.062  13.762   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.762  23.485   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.470   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.470   0.000  -0.000  15.768   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.062  13.762   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.762  23.485   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.470  -0.000  -0.000  15.768   0.000
  0.000   0.000   0.000  -0.000   5.467   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.645 -62.825   0.000  -0.049  -0.000  -0.000  -0.027   0.000
-62.825  33.551  -0.000   0.018   0.000   0.000   0.016  -0.000
  0.000  -0.000   2.103   0.000  -0.000  -0.326  -0.000   0.000
 -0.049   0.018   0.000   1.637   0.000   0.000  -0.252  -0.000
 -0.000   0.000  -0.000   0.000   2.103   0.000  -0.000  -0.326
 -0.000   0.000  -0.326   0.000   0.000   0.051  -0.000  -0.000
 -0.027   0.016  -0.000  -0.252  -0.000  -0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.326  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    202.2400: real time    203.6784
    FORNL :  cpu time      0.4514: real time      0.4565
    FORCOR:  cpu time      1.9656: real time      1.9767
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.359E-05 -.305E-05 0.182E+03   0.436E-13 0.275E-13 -.181E+03   0.367E-05 0.305E-05 -.128E+01
   -.123E-06 0.179E-06 0.901E+02   -.529E-14 -.529E-15 -.902E+02   0.814E-06 -.508E-06 0.222E+00
   0.444E-05 0.232E-05 -.657E+00   -.132E-12 -.740E-13 0.645E+00   -.533E-05 -.226E-05 0.409E-01
   0.196E-05 -.530E-05 -.910E+02   0.125E-12 0.755E-13 0.910E+02   -.345E-05 0.577E-05 -.675E-01
   -.545E-06 -.374E-05 -.180E+03   -.414E-13 -.254E-13 0.179E+03   0.814E-06 0.390E-05 0.109E+01
 -----------------------------------------------------------------------------------------------
   0.221E-05 -.101E-04 -.931E-02   -.971E-14 0.313E-14 0.568E-13   -.348E-05 0.996E-05 0.789E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000000     -0.125134
      0.00000      0.00000      2.33311         0.000000     -0.000001      0.063335
      1.42873      0.82488      4.67399        -0.000001      0.000000      0.027263
      2.85746      1.64976      7.02212        -0.000001      0.000001      0.024697
      0.00000      0.00000      9.39620         0.000001      0.000000      0.009839
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000000     -0.001305


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89830802 eV

  energy  without entropy=      -13.88919432  energy(sigma->0) =      -13.89527012
 
 d Force = 0.4004262E-03[ 0.362E-03, 0.439E-03]  d Energy = 0.3924838E-03 0.794E-05
 d Force = 0.2098427E+01[ 0.210E+01, 0.210E+01]  d Ewald  = 0.2098427E+01-0.429E-07


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


    POTLOK:  cpu time      1.9645: real time      1.9759


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.700E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  33.9572
 eigenvalue spectrum of G is 33.9572


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


    WAVPRE:  cpu time      0.0061: real time      0.0470
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0696: real time      0.0699
    POTLOK:  cpu time      1.9646: real time      1.9760
    EDDIAG:  cpu time    277.7335: real time    280.0660
    CHARGE:  cpu time      0.2020: real time      0.2036
 writing wavefunctions
     LOOP+:  cpu time   3844.2485: real time   3876.8825


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


    POTLOK:  cpu time      0.7571: real time      0.7626
    SETDIJ:  cpu time      1.2364: real time      1.2419
    TRIAL :  cpu time    278.2652: real time    280.6225
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2020: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    280.4718: real time    282.8425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3213843E-01  (-0.1811618E-01)
 number of electron      15.0000000 magnetization      -0.0000019
 augmentation part       -0.0034737 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.69001073
  -Hartree energ DENC   =      -684.89719773
  -exchange      EXHF   =        33.19641603
  -V(xc)+E(xc)   XCENC  =       -83.56896357
  PAW double counting   =    102184.41091985  -102083.45328992
  entropy T*S    EENTRO =        -0.00848266
  eigenvalues    EBANDS =       -32.81684862
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.86616419 eV

  energy without entropy =      -13.85768152  energy(sigma->0) =      -13.86333663
  exchange ACFDT corr.  =        -0.00861726  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7277
    SETDIJ:  cpu time      1.2364: real time      1.2418
    TRIAL :  cpu time    277.9385: real time    280.2958
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2021: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    280.1025: real time    282.4729

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1147830E-01  (-0.1307613E-01)
 number of electron      15.0000000 magnetization      -0.0000019
 augmentation part       -0.0034319 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.69001073
  -Hartree energ DENC   =      -683.28200601
  -exchange      EXHF   =        33.18797142
  -V(xc)+E(xc)   XCENC  =       -83.57204906
  PAW double counting   =    102138.64963945  -102037.69196330
  entropy T*S    EENTRO =        -0.00858877
  eigenvalues    EBANDS =       -34.43214731
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.87764249 eV

  energy without entropy =      -13.86905372  energy(sigma->0) =      -13.87477956
  exchange ACFDT corr.  =        -0.00860434  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7278
    SETDIJ:  cpu time      1.2371: real time      1.2426
    TRIAL :  cpu time    278.0825: real time    280.4401
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2023: real time      0.2040
    --------------------------------------------
      LOOP:  cpu time    280.2476: real time    282.6178

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1000962E-01  (-0.7765531E-02)
 number of electron      15.0000000 magnetization      -0.0000021
 augmentation part       -0.0033899 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.69001073
  -Hartree energ DENC   =      -682.55352433
  -exchange      EXHF   =        33.18106955
  -V(xc)+E(xc)   XCENC  =       -83.57446229
  PAW double counting   =    102098.37930590  -101997.42165702
  entropy T*S    EENTRO =        -0.00877987
  eigenvalues    EBANDS =       -35.16119013
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88765211 eV

  energy without entropy =      -13.87887224  energy(sigma->0) =      -13.88472548
  exchange ACFDT corr.  =        -0.00864244  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7215: real time      0.7271
    SETDIJ:  cpu time      1.2368: real time      1.2423
    TRIAL :  cpu time    277.7810: real time    280.1478
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2025: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    279.9449: real time    282.3245

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5431861E-02  (-0.4377863E-02)
 number of electron      15.0000000 magnetization      -0.0000024
 augmentation part       -0.0033672 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.69001073
  -Hartree energ DENC   =      -682.90748954
  -exchange      EXHF   =        33.17872919
  -V(xc)+E(xc)   XCENC  =       -83.57521157
  PAW double counting   =    102094.13332719  -101993.17584142
  entropy T*S    EENTRO =        -0.00884573
  eigenvalues    EBANDS =       -34.80921293
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89308397 eV

  energy without entropy =      -13.88423823  energy(sigma->0) =      -13.89013539
  exchange ACFDT corr.  =        -0.00887643  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7278
    SETDIJ:  cpu time      1.2361: real time      1.2413
    TRIAL :  cpu time    277.9496: real time    280.3018
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2016: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    280.1127: real time    282.4775

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2949611E-02  (-0.1770699E-02)
 number of electron      15.0000000 magnetization      -0.0000026
 augmentation part       -0.0033474 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.69001073
  -Hartree energ DENC   =      -683.25558942
  -exchange      EXHF   =        33.17878665
  -V(xc)+E(xc)   XCENC  =       -83.57519557
  PAW double counting   =    102136.29219323  -102035.33498400
  entropy T*S    EENTRO =        -0.00882358
  eigenvalues    EBANDS =       -34.46379372
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89603358 eV

  energy without entropy =      -13.88721000  energy(sigma->0) =      -13.89309238
  exchange ACFDT corr.  =        -0.00875780  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7279
    SETDIJ:  cpu time      1.2348: real time      1.2403
    TRIAL :  cpu time    277.7856: real time    280.1469
    CORREC:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.2017: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    279.9477: real time    282.3218

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1320761E-02  (-0.1053819E-02)
 number of electron      15.0000000 magnetization      -0.0000028
 augmentation part       -0.0033187 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.69001073
  -Hartree energ DENC   =      -683.19372043
  -exchange      EXHF   =        33.17918047
  -V(xc)+E(xc)   XCENC  =       -83.57511863
  PAW double counting   =    102219.38157555  -102118.42467487
  entropy T*S    EENTRO =        -0.00880106
  eigenvalues    EBANDS =       -34.52716783
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89735434 eV

  energy without entropy =      -13.88855328  energy(sigma->0) =      -13.89442065
  exchange ACFDT corr.  =        -0.00868588  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7217: real time      0.7274
    SETDIJ:  cpu time      1.2312: real time      1.2368
    TRIAL :  cpu time    278.2053: real time    280.5658
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2020: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    280.3637: real time    282.7371

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6659070E-03  (-0.4984114E-03)
 number of electron      15.0000000 magnetization      -0.0000029
 augmentation part       -0.0032810 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.69001073
  -Hartree energ DENC   =      -683.05578817
  -exchange      EXHF   =        33.17958018
  -V(xc)+E(xc)   XCENC  =       -83.57502620
  PAW double counting   =    102321.54586281  -102220.58910620
  entropy T*S    EENTRO =        -0.00880905
  eigenvalues    EBANDS =       -34.66613659
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89802024 eV

  energy without entropy =      -13.88921120  energy(sigma->0) =      -13.89508390
  exchange ACFDT corr.  =        -0.00867656  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7277
    SETDIJ:  cpu time      1.2342: real time      1.2395
    TRIAL :  cpu time    277.7050: real time    280.0718
    CORREC:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.2020: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    279.8670: real time    282.2463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4037802E-03  (-0.3492962E-03)
 number of electron      15.0000000 magnetization      -0.0000030
 augmentation part       -0.0032391 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.69001073
  -Hartree energ DENC   =      -683.09410738
  -exchange      EXHF   =        33.18006306
  -V(xc)+E(xc)   XCENC  =       -83.57486090
  PAW double counting   =    102425.53214022  -102324.57547058
  entropy T*S    EENTRO =        -0.00884164
  eigenvalues    EBANDS =       -34.62877438
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89842402 eV

  energy without entropy =      -13.88958238  energy(sigma->0) =      -13.89547681
  exchange ACFDT corr.  =        -0.00867358  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7216: real time      0.7273
    SETDIJ:  cpu time      1.2459: real time      1.2513
    TRIAL :  cpu time    277.1159: real time    279.4736
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2021: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    279.2893: real time    281.6598

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2617319E-03  (-0.2313063E-03)
 number of electron      15.0000000 magnetization      -0.0000031
 augmentation part       -0.0031984 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.69001073
  -Hartree energ DENC   =      -683.20778013
  -exchange      EXHF   =        33.18031296
  -V(xc)+E(xc)   XCENC  =       -83.57475715
  PAW double counting   =    102523.27026924  -102422.31359125
  entropy T*S    EENTRO =        -0.00887076
  eigenvalues    EBANDS =       -34.51569275
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89868576 eV

  energy without entropy =      -13.88981500  energy(sigma->0) =      -13.89572884
  exchange ACFDT corr.  =        -0.00869613  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7219: real time      0.7276
    SETDIJ:  cpu time      1.2449: real time      1.2505
    TRIAL :  cpu time    277.6747: real time    280.0430
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2021: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    279.8471: real time    282.2283

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1804921E-03  (-0.1235028E-03)
 number of electron      15.0000000 magnetization      -0.0000032
 augmentation part       -0.0031628 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.69001073
  -Hartree energ DENC   =      -683.22508831
  -exchange      EXHF   =        33.18011740
  -V(xc)+E(xc)   XCENC  =       -83.57481617
  PAW double counting   =    102612.93994500  -102511.98323776
  entropy T*S    EENTRO =        -0.00888004
  eigenvalues    EBANDS =       -34.49831064
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89886625 eV

  energy without entropy =      -13.88998621  energy(sigma->0) =      -13.89590623
  exchange ACFDT corr.  =        -0.00871381  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7212: real time      0.7269
    SETDIJ:  cpu time      1.2454: real time      1.2511
    TRIAL :  cpu time    278.0222: real time    280.3963
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2014: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    280.1938: real time    282.5812

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9758897E-04  (-0.7003673E-04)
 number of electron      15.0000000 magnetization      -0.0000033
 augmentation part       -0.0031324 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.69001073
  -Hartree energ DENC   =      -683.15432942
  -exchange      EXHF   =        33.17970817
  -V(xc)+E(xc)   XCENC  =       -83.57496023
  PAW double counting   =    102693.05823245  -102592.10150917
  entropy T*S    EENTRO =        -0.00888366
  eigenvalues    EBANDS =       -34.56862057
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89896384 eV

  energy without entropy =      -13.89008017  energy(sigma->0) =      -13.89600262
  exchange ACFDT corr.  =        -0.00871304  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7210: real time      0.7267
    SETDIJ:  cpu time      1.2452: real time      1.2505
    TRIAL :  cpu time    277.6873: real time    280.0504
    CORREC:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.2013: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    279.8588: real time    282.2349

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5078029E-04  (-0.3200980E-04)
 number of electron      15.0000000 magnetization      -0.0000033
 augmentation part       -0.0031062 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.69001073
  -Hartree energ DENC   =      -683.10895557
  -exchange      EXHF   =        33.17944346
  -V(xc)+E(xc)   XCENC  =       -83.57505294
  PAW double counting   =    102762.79683621  -102661.84015155
  entropy T*S    EENTRO =        -0.00889418
  eigenvalues    EBANDS =       -34.61364556
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89901462 eV

  energy without entropy =      -13.89012044  energy(sigma->0) =      -13.89604989
  exchange ACFDT corr.  =        -0.00870802  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7213: real time      0.7267
    SETDIJ:  cpu time      1.2427: real time      1.2484
    TRIAL :  cpu time    277.1480: real time    279.5208
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2022: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    279.3176: real time    281.7032

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2529961E-04  (-0.1631616E-04)
 number of electron      15.0000000 magnetization      -0.0000034
 augmentation part       -0.0030843 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.69001073
  -Hartree energ DENC   =      -683.12621219
  -exchange      EXHF   =        33.17941241
  -V(xc)+E(xc)   XCENC  =       -83.57505939
  PAW double counting   =    102822.66407858  -102721.70737551
  entropy T*S    EENTRO =        -0.00890480
  eigenvalues    EBANDS =       -34.59638462
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89903992 eV

  energy without entropy =      -13.89013511  energy(sigma->0) =      -13.89607165
  exchange ACFDT corr.  =        -0.00871001  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  14)  ---------------------------------------


    POTLOK:  cpu time      0.7215: real time      0.7271
    SETDIJ:  cpu time      1.2369: real time      1.2423
    TRIAL :  cpu time    277.4841: real time    279.8437
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2026: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    279.6484: real time    282.0206

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1163976E-04  (-0.8577120E-05)
 number of electron      15.0000000 magnetization      -0.0000034
 augmentation part       -0.0030663 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.69001073
  -Hartree energ DENC   =      -683.15414861
  -exchange      EXHF   =        33.17945444
  -V(xc)+E(xc)   XCENC  =       -83.57504129
  PAW double counting   =    102873.76563322  -102772.80895728
  entropy T*S    EENTRO =        -0.00890964
  eigenvalues    EBANDS =       -34.56848221
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89905156 eV

  energy without entropy =      -13.89014191  energy(sigma->0) =      -13.89608168
  exchange ACFDT corr.  =        -0.00871337  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  15)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7286
    SETDIJ:  cpu time      1.2382: real time      1.2436
    TRIAL :  cpu time    277.9965: real time    280.3574
    CORREC:  cpu time      0.0029: real time      0.0029
    EDDIAG:  cpu time    278.2361: real time    280.5523
    CHARGE:  cpu time      0.2024: real time      0.2040
    --------------------------------------------
      LOOP:  cpu time    558.3996: real time    563.0895

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6866088E-05  (-0.5031743E-05)
 number of electron      15.0000000 magnetization      -0.0000034
 augmentation part       -0.0030512 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.69001073
  -Hartree energ DENC   =      -683.15527550
  -exchange      EXHF   =        33.17939177
  -V(xc)+E(xc)   XCENC  =       -83.57504578
  PAW double counting   =    102917.23347065  -102816.27684505
  entropy T*S    EENTRO =        -0.00891282
  eigenvalues    EBANDS =       -34.56729008
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89905842 eV

  energy without entropy =      -13.89014560  energy(sigma->0) =      -13.89608748
  exchange ACFDT corr.  =        -0.00871297  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9675


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7388       2 -69.7917       3 -69.8779       4 -69.7772       5 -69.7411
 
 
 
 E-fermi :   3.2911     XC(G=0):  -5.1264     alpha+bet : -8.9779

 Fermi energy:         3.2911028043

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8263      1.00000
      2      -9.9422      1.00000
      3      -8.5634      1.00000
      4      -6.6911      1.00000
      5      -4.3472      1.00000
      6      -1.5521      1.00000
      7       1.5877      1.00000
      8       4.6031     -0.00000
      9       5.3712     -0.00000
     10       7.9073     -0.00000
     11       7.9656     -0.00000
     12      11.8820      0.00000
     13      12.1661      0.00000
     14      16.1311      0.00000
     15      16.1888      0.00000
     16      16.2650      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5258      1.00000
      2      -9.6414      1.00000
      3      -8.2613      1.00000
      4      -6.3864      1.00000
      5      -4.0358      1.00000
      6      -1.2479      1.00000
      7       1.8968      1.00000
      8       4.8669     -0.00000
      9       5.6225     -0.00000
     10       8.1489     -0.00000
     11       8.2032     -0.00000
     12      12.0306      0.00000
     13      12.2815      0.00000
     14      12.5190      0.00000
     15      13.2709      0.00000
     16      14.0986      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5258      1.00000
      2      -9.6414      1.00000
      3      -8.2613      1.00000
      4      -6.3864      1.00000
      5      -4.0358      1.00000
      6      -1.2479      1.00000
      7       1.8968      1.00000
      8       4.8669     -0.00000
      9       5.6225     -0.00000
     10       8.1489     -0.00000
     11       8.2032     -0.00000
     12      12.0306      0.00000
     13      12.2815      0.00000
     14      12.5190      0.00000
     15      13.2712      0.00000
     16      14.0790      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5258      1.00000
      2      -9.6414      1.00000
      3      -8.2613      1.00000
      4      -6.3864      1.00000
      5      -4.0358      1.00000
      6      -1.2479      1.00000
      7       1.8968      1.00000
      8       4.8669     -0.00000
      9       5.6225     -0.00000
     10       8.1489     -0.00000
     11       8.2032     -0.00000
     12      12.0306      0.00000
     13      12.2815      0.00000
     14      12.5190      0.00000
     15      13.2710      0.00000
     16      14.1112      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6239      1.00000
      2      -8.7387      1.00000
      3      -7.3548      1.00000
      4      -5.4727      1.00000
      5      -3.1047      1.00000
      6      -0.3392      1.00000
      7       2.7905      1.00115
      8       5.6095     -0.00000
      9       6.3612     -0.00000
     10       8.0520     -0.00000
     11       8.7668      0.00000
     12       8.8963      0.00000
     13       9.3374      0.00000
     14      10.0924      0.00000
     15      11.6146      0.00000
     16      12.4688      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6239      1.00000
      2      -8.7387      1.00000
      3      -7.3548      1.00000
      4      -5.4727      1.00000
      5      -3.1047      1.00000
      6      -0.3392      1.00000
      7       2.7905      1.00115
      8       5.6095     -0.00000
      9       6.3612     -0.00000
     10       8.0520     -0.00000
     11       8.7668      0.00000
     12       8.8963      0.00000
     13       9.3374      0.00000
     14      10.0924      0.00000
     15      11.6146      0.00000
     16      12.6367      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6239      1.00000
      2      -8.7387      1.00000
      3      -7.3548      1.00000
      4      -5.4727      1.00000
      5      -3.1047      1.00000
      6      -0.3392      1.00000
      7       2.7905      1.00115
      8       5.6095     -0.00000
      9       6.3612     -0.00000
     10       8.0520     -0.00000
     11       8.7668      0.00000
     12       8.8963      0.00000
     13       9.3374      0.00000
     14      10.0924      0.00000
     15      11.6146      0.00000
     16      12.7110      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1184      1.00000
      2      -7.2320      1.00000
      3      -5.8424      1.00000
      4      -3.9523      1.00000
      5      -1.5726      1.00000
      6       1.1281      1.00000
      7       3.6000     -0.02569
      8       4.4365     -0.00000
      9       5.0253     -0.00000
     10       6.1027     -0.00000
     11       7.0725     -0.00000
     12       7.6503     -0.00000
     13       7.8605     -0.00000
     14       9.7356      0.00000
     15      10.1239      0.00000
     16      10.3513      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1184      1.00000
      2      -7.2320      1.00000
      3      -5.8424      1.00000
      4      -3.9523      1.00000
      5      -1.5726      1.00000
      6       1.1281      1.00000
      7       3.6000     -0.02569
      8       4.4365     -0.00000
      9       5.0253     -0.00000
     10       6.1027     -0.00000
     11       7.0725     -0.00000
     12       7.6503     -0.00000
     13       7.8605     -0.00000
     14       9.7356      0.00000
     15      10.1239      0.00000
     16      10.3514      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1184      1.00000
      2      -7.2320      1.00000
      3      -5.8424      1.00000
      4      -3.9523      1.00000
      5      -1.5726      1.00000
      6       1.1281      1.00000
      7       3.6000     -0.02569
      8       4.4365     -0.00000
      9       5.0253     -0.00000
     10       6.1027     -0.00000
     11       7.0725     -0.00000
     12       7.6503     -0.00000
     13       7.8605     -0.00000
     14       9.7356      0.00000
     15      10.1239      0.00000
     16      10.3514      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0037      1.00000
      2      -5.1175      1.00000
      3      -3.7262      1.00000
      4      -1.8540      1.00000
      5      -0.0683      1.00000
      6       0.3578      1.00000
      7       1.2195      1.00000
      8       2.4821      1.00000
      9       3.4013      0.10187
     10       4.2461     -0.00000
     11       6.2103     -0.00000
     12       6.5464     -0.00000
     13       8.5898     -0.00000
     14       9.0239      0.00000
     15       9.3818      0.00000
     16      10.6344      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0037      1.00000
      2      -5.1175      1.00000
      3      -3.7262      1.00000
      4      -1.8540      1.00000
      5      -0.0683      1.00000
      6       0.3578      1.00000
      7       1.2195      1.00000
      8       2.4821      1.00000
      9       3.4013      0.10186
     10       4.2461     -0.00000
     11       6.2103     -0.00000
     12       6.5464     -0.00000
     13       8.5898     -0.00000
     14       9.0239      0.00000
     15       9.3818      0.00000
     16      10.6384      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0037      1.00000
      2      -5.1175      1.00000
      3      -3.7262      1.00000
      4      -1.8540      1.00000
      5      -0.0683      1.00000
      6       0.3578      1.00000
      7       1.2195      1.00000
      8       2.4821      1.00000
      9       3.4013      0.10186
     10       4.2461     -0.00000
     11       6.2103     -0.00000
     12       6.5464     -0.00000
     13       8.5898     -0.00000
     14       9.0239      0.00000
     15       9.3818      0.00000
     16      10.6086      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2957      1.00000
      2      -3.2587      1.00000
      3      -2.4189      1.00000
      4      -2.3938      1.00000
      5      -1.2620      1.00000
      6      -0.8584      1.00000
      7       0.6958      1.00000
      8       1.3975      1.00000
      9       3.3705      0.18874
     10       3.4768     -0.01659
     11       5.7135     -0.00000
     12       6.0350     -0.00000
     13       8.3516     -0.00000
     14       8.8449      0.00000
     15      10.4717      0.00000
     16      10.6154      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2957      1.00000
      2      -3.2587      1.00000
      3      -2.4189      1.00000
      4      -2.3938      1.00000
      5      -1.2620      1.00000
      6      -0.8584      1.00000
      7       0.6958      1.00000
      8       1.3975      1.00000
      9       3.3705      0.18873
     10       3.4768     -0.01659
     11       5.7135     -0.00000
     12       6.0350     -0.00000
     13       8.3516     -0.00000
     14       8.8449      0.00000
     15      10.3302      0.00000
     16      10.5662      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2957      1.00000
      2      -3.2587      1.00000
      3      -2.4189      1.00000
      4      -2.3938      1.00000
      5      -1.2620      1.00000
      6      -0.8584      1.00000
      7       0.6958      1.00000
      8       1.3975      1.00000
      9       3.3705      0.18874
     10       3.4768     -0.01659
     11       5.7135     -0.00000
     12       6.0350     -0.00000
     13       8.3516     -0.00000
     14       8.8449      0.00000
     15      10.3320      0.00000
     16      10.5682      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9246      1.00000
      2      -9.0396      1.00000
      3      -7.6570      1.00000
      4      -5.7772      1.00000
      5      -3.4144      1.00000
      6      -0.6411      1.00000
      7       2.4999      1.00000
      8       5.3790     -0.00000
      9       6.1207     -0.00000
     10       8.6006     -0.00000
     11       8.6176     -0.00000
     12      10.5408      0.00000
     13      10.5863      0.00000
     14      11.0593      0.00000
     15      11.2069      0.00000
     16      12.0716      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9246      1.00000
      2      -9.0396      1.00000
      3      -7.6570      1.00000
      4      -5.7772      1.00000
      5      -3.4144      1.00000
      6      -0.6411      1.00000
      7       2.4999      1.00000
      8       5.3790     -0.00000
      9       6.1207     -0.00000
     10       8.6006     -0.00000
     11       8.6176     -0.00000
     12      10.5409      0.00000
     13      10.5863      0.00000
     14      11.0593      0.00000
     15      11.2066      0.00000
     16      12.0895      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9246      1.00000
      2      -9.0396      1.00000
      3      -7.6570      1.00000
      4      -5.7772      1.00000
      5      -3.4144      1.00000
      6      -0.6411      1.00000
      7       2.4999      1.00000
      8       5.3790     -0.00000
      9       6.1207     -0.00000
     10       8.6006     -0.00000
     11       8.6176     -0.00000
     12      10.5408      0.00000
     13      10.5863      0.00000
     14      11.0593      0.00000
     15      11.2067      0.00000
     16      12.0735      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7208      1.00000
      2      -7.8349      1.00000
      3      -6.4476      1.00000
      4      -4.5597      1.00000
      5      -2.1806      1.00000
      6       0.5571      1.00000
      7       3.6107     -0.02309
      8       5.8821     -0.00000
      9       6.7101     -0.00000
     10       7.0689     -0.00000
     11       7.1988     -0.00000
     12       8.2489     -0.00000
     13       8.8475      0.00000
     14       9.4123      0.00000
     15       9.7825      0.00000
     16       9.9696      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7208      1.00000
      2      -7.8349      1.00000
      3      -6.4476      1.00000
      4      -4.5597      1.00000
      5      -2.1806      1.00000
      6       0.5571      1.00000
      7       3.6107     -0.02309
      8       5.8821     -0.00000
      9       6.7101     -0.00000
     10       7.0689     -0.00000
     11       7.1988     -0.00000
     12       8.2489     -0.00000
     13       8.8475      0.00000
     14       9.4110      0.00000
     15       9.7780      0.00000
     16       9.9684      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7208      1.00000
      2      -7.8349      1.00000
      3      -6.4476      1.00000
      4      -4.5597      1.00000
      5      -2.1806      1.00000
      6       0.5571      1.00000
      7       3.6107     -0.02309
      8       5.8821     -0.00000
      9       6.7101     -0.00000
     10       7.0689     -0.00000
     11       7.1988     -0.00000
     12       8.2489     -0.00000
     13       8.8475      0.00000
     14       9.4142      0.00000
     15       9.7812      0.00000
     16       9.9602      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7208      1.00000
      2      -7.8349      1.00000
      3      -6.4476      1.00000
      4      -4.5597      1.00000
      5      -2.1806      1.00000
      6       0.5571      1.00000
      7       3.6107     -0.02309
      8       5.8821     -0.00000
      9       6.7101     -0.00000
     10       7.0689     -0.00000
     11       7.1988     -0.00000
     12       8.2489     -0.00000
     13       8.8475      0.00000
     14       9.4102      0.00000
     15       9.7799      0.00000
     16       9.9673      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7208      1.00000
      2      -7.8349      1.00000
      3      -6.4476      1.00000
      4      -4.5597      1.00000
      5      -2.1806      1.00000
      6       0.5571      1.00000
      7       3.6107     -0.02309
      8       5.8821     -0.00000
      9       6.7101     -0.00000
     10       7.0689     -0.00000
     11       7.1988     -0.00000
     12       8.2489     -0.00000
     13       8.8474      0.00000
     14       9.4094      0.00000
     15       9.7838      0.00000
     16       9.9616      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7208      1.00000
      2      -7.8349      1.00000
      3      -6.4476      1.00000
      4      -4.5597      1.00000
      5      -2.1806      1.00000
      6       0.5571      1.00000
      7       3.6107     -0.02309
      8       5.8821     -0.00000
      9       6.7101     -0.00000
     10       7.0689     -0.00000
     11       7.1988     -0.00000
     12       8.2489     -0.00000
     13       8.8474      0.00000
     14       9.4095      0.00000
     15       9.7809      0.00000
     16       9.9396      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9102      1.00000
      2      -6.0238      1.00000
      3      -4.6320      1.00000
      4      -2.7426      1.00000
      5      -0.3918      1.00000
      6       1.8567      1.00000
      7       2.4867      1.00000
      8       3.2457      0.68576
      9       4.4518     -0.00000
     10       5.4668     -0.00000
     11       6.1641     -0.00000
     12       7.5067     -0.00000
     13       8.0874     -0.00000
     14       8.3942     -0.00000
     15       8.6932     -0.00000
     16       8.9254      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9102      1.00000
      2      -6.0238      1.00000
      3      -4.6320      1.00000
      4      -2.7426      1.00000
      5      -0.3918      1.00000
      6       1.8567      1.00000
      7       2.4867      1.00000
      8       3.2457      0.68576
      9       4.4518     -0.00000
     10       5.4668     -0.00000
     11       6.1641     -0.00000
     12       7.5067     -0.00000
     13       8.0874     -0.00000
     14       8.3942     -0.00000
     15       8.6932     -0.00000
     16       8.9254      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9102      1.00000
      2      -6.0238      1.00000
      3      -4.6320      1.00000
      4      -2.7426      1.00000
      5      -0.3918      1.00000
      6       1.8567      1.00000
      7       2.4867      1.00000
      8       3.2457      0.68576
      9       4.4518     -0.00000
     10       5.4668     -0.00000
     11       6.1641     -0.00000
     12       7.5067     -0.00000
     13       8.0874     -0.00000
     14       8.3942     -0.00000
     15       8.6933     -0.00000
     16       8.9256      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9102      1.00000
      2      -6.0238      1.00000
      3      -4.6320      1.00000
      4      -2.7426      1.00000
      5      -0.3918      1.00000
      6       1.8567      1.00000
      7       2.4867      1.00000
      8       3.2457      0.68576
      9       4.4518     -0.00000
     10       5.4668     -0.00000
     11       6.1641     -0.00000
     12       7.5067     -0.00000
     13       8.0874     -0.00000
     14       8.3942     -0.00000
     15       8.6932     -0.00000
     16       8.9254      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9102      1.00000
      2      -6.0238      1.00000
      3      -4.6320      1.00000
      4      -2.7426      1.00000
      5      -0.3918      1.00000
      6       1.8567      1.00000
      7       2.4867      1.00000
      8       3.2457      0.68576
      9       4.4518     -0.00000
     10       5.4668     -0.00000
     11       6.1641     -0.00000
     12       7.5067     -0.00000
     13       8.0874     -0.00000
     14       8.3942     -0.00000
     15       8.6932     -0.00000
     16       8.9254      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9102      1.00000
      2      -6.0238      1.00000
      3      -4.6320      1.00000
      4      -2.7426      1.00000
      5      -0.3918      1.00000
      6       1.8567      1.00000
      7       2.4867      1.00000
      8       3.2457      0.68576
      9       4.4518     -0.00000
     10       5.4668     -0.00000
     11       6.1641     -0.00000
     12       7.5067     -0.00000
     13       8.0874     -0.00000
     14       8.3942     -0.00000
     15       8.6932     -0.00000
     16       8.9255      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4863      1.00000
      2      -3.6052      1.00000
      3      -2.2301      1.00000
      4      -1.4669      1.00000
      5      -0.7317      1.00000
      6      -0.3288      1.00000
      7       0.9110      1.00000
      8       2.2842      1.00000
      9       2.8677      1.00541
     10       4.7177     -0.00000
     11       5.0651     -0.00000
     12       6.9555     -0.00000
     13       7.4641     -0.00000
     14       7.7808     -0.00000
     15       8.4213     -0.00000
     16       9.3432      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4863      1.00000
      2      -3.6052      1.00000
      3      -2.2301      1.00000
      4      -1.4669      1.00000
      5      -0.7317      1.00000
      6      -0.3288      1.00000
      7       0.9110      1.00000
      8       2.2842      1.00000
      9       2.8677      1.00541
     10       4.7177     -0.00000
     11       5.0651     -0.00000
     12       6.9555     -0.00000
     13       7.4641     -0.00000
     14       7.7808     -0.00000
     15       8.4213     -0.00000
     16       9.3469      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4863      1.00000
      2      -3.6052      1.00000
      3      -2.2301      1.00000
      4      -1.4669      1.00000
      5      -0.7317      1.00000
      6      -0.3288      1.00000
      7       0.9110      1.00000
      8       2.2842      1.00000
      9       2.8677      1.00541
     10       4.7177     -0.00000
     11       5.0651     -0.00000
     12       6.9555     -0.00000
     13       7.4641     -0.00000
     14       7.7808     -0.00000
     15       8.4213     -0.00000
     16       9.3420      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4863      1.00000
      2      -3.6052      1.00000
      3      -2.2301      1.00000
      4      -1.4669      1.00000
      5      -0.7317      1.00000
      6      -0.3288      1.00000
      7       0.9110      1.00000
      8       2.2842      1.00000
      9       2.8677      1.00541
     10       4.7177     -0.00000
     11       5.0651     -0.00000
     12       6.9555     -0.00000
     13       7.4641     -0.00000
     14       7.7808     -0.00000
     15       8.4213     -0.00000
     16       9.3431      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4863      1.00000
      2      -3.6052      1.00000
      3      -2.2301      1.00000
      4      -1.4669      1.00000
      5      -0.7317      1.00000
      6      -0.3288      1.00000
      7       0.9110      1.00000
      8       2.2842      1.00000
      9       2.8677      1.00541
     10       4.7177     -0.00000
     11       5.0651     -0.00000
     12       6.9555     -0.00000
     13       7.4641     -0.00000
     14       7.7808     -0.00000
     15       8.4213     -0.00000
     16       9.3682      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4863      1.00000
      2      -3.6052      1.00000
      3      -2.2301      1.00000
      4      -1.4669      1.00000
      5      -0.7317      1.00000
      6      -0.3288      1.00000
      7       0.9110      1.00000
      8       2.2842      1.00000
      9       2.8677      1.00541
     10       4.7177     -0.00000
     11       5.0651     -0.00000
     12       6.9555     -0.00000
     13       7.4641     -0.00000
     14       7.7808     -0.00000
     15       8.4213     -0.00000
     16       9.3414      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2116      1.00000
      2      -6.3254      1.00000
      3      -4.9344      1.00000
      4      -3.0427      1.00000
      5      -0.6699      1.00000
      6       1.9795      1.00000
      7       4.3029     -0.00000
      8       4.7406     -0.00000
      9       5.3156     -0.00000
     10       5.6005     -0.00000
     11       6.0845     -0.00000
     12       6.6167     -0.00000
     13       7.1422     -0.00000
     14       7.8327     -0.00000
     15       8.3968     -0.00000
     16       8.7048     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2116      1.00000
      2      -6.3254      1.00000
      3      -4.9344      1.00000
      4      -3.0427      1.00000
      5      -0.6699      1.00000
      6       1.9795      1.00000
      7       4.3029     -0.00000
      8       4.7406     -0.00000
      9       5.3156     -0.00000
     10       5.6005     -0.00000
     11       6.0845     -0.00000
     12       6.6167     -0.00000
     13       7.1422     -0.00000
     14       7.8329     -0.00000
     15       8.3968     -0.00000
     16       8.7554      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2116      1.00000
      2      -6.3254      1.00000
      3      -4.9344      1.00000
      4      -3.0427      1.00000
      5      -0.6699      1.00000
      6       1.9795      1.00000
      7       4.3029     -0.00000
      8       4.7406     -0.00000
      9       5.3156     -0.00000
     10       5.6005     -0.00000
     11       6.0844     -0.00000
     12       6.6167     -0.00000
     13       7.1422     -0.00000
     14       7.8327     -0.00000
     15       8.3972     -0.00000
     16       8.6969     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0892      1.00000
      2      -4.2062      1.00000
      3      -2.8211      1.00000
      4      -0.9599      1.00000
      5       0.8268      1.00000
      6       1.2261      1.00000
      7       2.0741      1.00000
      8       3.2562      0.64507
      9       3.7565     -0.00243
     10       4.2908     -0.00000
     11       4.7307     -0.00000
     12       5.1912     -0.00000
     13       6.2501     -0.00000
     14       7.2281     -0.00000
     15       7.5712     -0.00000
     16       7.9969     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0892      1.00000
      2      -4.2062      1.00000
      3      -2.8211      1.00000
      4      -0.9599      1.00000
      5       0.8268      1.00000
      6       1.2261      1.00000
      7       2.0741      1.00000
      8       3.2562      0.64507
      9       3.7565     -0.00243
     10       4.2908     -0.00000
     11       4.7307     -0.00000
     12       5.1912     -0.00000
     13       6.2501     -0.00000
     14       7.2281     -0.00000
     15       7.5712     -0.00000
     16       7.9969     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0892      1.00000
      2      -4.2062      1.00000
      3      -2.8211      1.00000
      4      -0.9599      1.00000
      5       0.8268      1.00000
      6       1.2261      1.00000
      7       2.0741      1.00000
      8       3.2562      0.64507
      9       3.7565     -0.00243
     10       4.2908     -0.00000
     11       4.7307     -0.00000
     12       5.1912     -0.00000
     13       6.2501     -0.00000
     14       7.2281     -0.00000
     15       7.5712     -0.00000
     16       7.9969     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0892      1.00000
      2      -4.2062      1.00000
      3      -2.8211      1.00000
      4      -0.9599      1.00000
      5       0.8268      1.00000
      6       1.2261      1.00000
      7       2.0741      1.00000
      8       3.2562      0.64507
      9       3.7565     -0.00243
     10       4.2908     -0.00000
     11       4.7307     -0.00000
     12       5.1912     -0.00000
     13       6.2501     -0.00000
     14       7.2281     -0.00000
     15       7.5712     -0.00000
     16       7.9969     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0892      1.00000
      2      -4.2062      1.00000
      3      -2.8211      1.00000
      4      -0.9599      1.00000
      5       0.8267      1.00000
      6       1.2261      1.00000
      7       2.0741      1.00000
      8       3.2562      0.64507
      9       3.7565     -0.00243
     10       4.2908     -0.00000
     11       4.7307     -0.00000
     12       5.1912     -0.00000
     13       6.2501     -0.00000
     14       7.2281     -0.00000
     15       7.5712     -0.00000
     16       7.9969     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0892      1.00000
      2      -4.2062      1.00000
      3      -2.8211      1.00000
      4      -0.9599      1.00000
      5       0.8268      1.00000
      6       1.2261      1.00000
      7       2.0741      1.00000
      8       3.2562      0.64507
      9       3.7565     -0.00243
     10       4.2908     -0.00000
     11       4.7307     -0.00000
     12       5.1912     -0.00000
     13       6.2501     -0.00000
     14       7.2281     -0.00000
     15       7.5712     -0.00000
     16       7.9969     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.3773      1.00000
      2      -2.3366      1.00000
      3      -1.4979      1.00000
      4      -1.4945      1.00000
      5      -0.3776      1.00000
      6       0.0253      1.00000
      7       1.5563      1.00000
      8       2.2354      1.00000
      9       3.4230      0.05654
     10       3.6904     -0.00808
     11       4.4040     -0.00000
     12       5.1225     -0.00000
     13       6.0931     -0.00000
     14       6.6845     -0.00000
     15       6.9324     -0.00000
     16       7.6915     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3773      1.00000
      2      -2.3366      1.00000
      3      -1.4979      1.00000
      4      -1.4945      1.00000
      5      -0.3776      1.00000
      6       0.0253      1.00000
      7       1.5563      1.00000
      8       2.2354      1.00000
      9       3.4230      0.05655
     10       3.6904     -0.00808
     11       4.4040     -0.00000
     12       5.1225     -0.00000
     13       6.0931     -0.00000
     14       6.6845     -0.00000
     15       6.9324     -0.00000
     16       7.6915     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3773      1.00000
      2      -2.3366      1.00000
      3      -1.4979      1.00000
      4      -1.4945      1.00000
      5      -0.3776      1.00000
      6       0.0253      1.00000
      7       1.5563      1.00000
      8       2.2354      1.00000
      9       3.4230      0.05654
     10       3.6904     -0.00808
     11       4.4040     -0.00000
     12       5.1225     -0.00000
     13       6.0931     -0.00000
     14       6.6845     -0.00000
     15       6.9324     -0.00000
     16       7.6915     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6532      1.00000
      2      -1.7880      1.00000
      3      -0.4565      1.00000
      4       0.3241      1.00000
      5       0.3778      1.00000
      6       0.9566      1.00000
      7       1.1336      1.00000
      8       1.4339      1.00000
      9       2.5681      1.00000
     10       2.5826      1.00000
     11       4.4073     -0.00000
     12       4.4776     -0.00000
     13       5.0909     -0.00000
     14       6.4634     -0.00000
     15       6.9427     -0.00000
     16       6.9795     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.6532      1.00000
      2      -1.7880      1.00000
      3      -0.4565      1.00000
      4       0.3241      1.00000
      5       0.3778      1.00000
      6       0.9566      1.00000
      7       1.1336      1.00000
      8       1.4339      1.00000
      9       2.5681      1.00000
     10       2.5826      1.00000
     11       4.4073     -0.00000
     12       4.4776     -0.00000
     13       5.0909     -0.00000
     14       6.4634     -0.00000
     15       6.9427     -0.00000
     16       6.9795     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6532      1.00000
      2      -1.7880      1.00000
      3      -0.4565      1.00000
      4       0.3241      1.00000
      5       0.3778      1.00000
      6       0.9566      1.00000
      7       1.1336      1.00000
      8       1.4339      1.00000
      9       2.5681      1.00000
     10       2.5826      1.00000
     11       4.4073     -0.00000
     12       4.4776     -0.00000
     13       5.0909     -0.00000
     14       6.4634     -0.00000
     15       6.9427     -0.00000
     16       6.9795     -0.00000
 Fermi energy:         3.2911028043

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8264      1.00000
      2      -9.9422      1.00000
      3      -8.5634      1.00000
      4      -6.6911      1.00000
      5      -4.3472      1.00000
      6      -1.5521      1.00000
      7       1.5877      1.00000
      8       4.6031     -0.00000
      9       5.3712     -0.00000
     10       7.9073     -0.00000
     11       7.9656     -0.00000
     12      11.8820      0.00000
     13      12.1661      0.00000
     14      16.1285      0.00000
     15      16.1656      0.00000
     16      16.4306      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5258      1.00000
      2      -9.6414      1.00000
      3      -8.2613      1.00000
      4      -6.3864      1.00000
      5      -4.0358      1.00000
      6      -1.2479      1.00000
      7       1.8968      1.00000
      8       4.8669     -0.00000
      9       5.6225     -0.00000
     10       8.1489     -0.00000
     11       8.2032     -0.00000
     12      12.0306      0.00000
     13      12.2815      0.00000
     14      12.5189      0.00000
     15      13.2709      0.00000
     16      14.1771      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5258      1.00000
      2      -9.6414      1.00000
      3      -8.2613      1.00000
      4      -6.3864      1.00000
      5      -4.0358      1.00000
      6      -1.2479      1.00000
      7       1.8968      1.00000
      8       4.8669     -0.00000
      9       5.6225     -0.00000
     10       8.1489     -0.00000
     11       8.2032     -0.00000
     12      12.0306      0.00000
     13      12.2815      0.00000
     14      12.5190      0.00000
     15      13.2708      0.00000
     16      14.0787      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5258      1.00000
      2      -9.6414      1.00000
      3      -8.2613      1.00000
      4      -6.3864      1.00000
      5      -4.0358      1.00000
      6      -1.2479      1.00000
      7       1.8968      1.00000
      8       4.8669     -0.00000
      9       5.6225     -0.00000
     10       8.1489     -0.00000
     11       8.2032     -0.00000
     12      12.0306      0.00000
     13      12.2815      0.00000
     14      12.5189      0.00000
     15      13.2709      0.00000
     16      14.1491      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6239      1.00000
      2      -8.7387      1.00000
      3      -7.3548      1.00000
      4      -5.4727      1.00000
      5      -3.1047      1.00000
      6      -0.3392      1.00000
      7       2.7905      1.00115
      8       5.6095     -0.00000
      9       6.3612     -0.00000
     10       8.0520     -0.00000
     11       8.7668      0.00000
     12       8.8963      0.00000
     13       9.3374      0.00000
     14      10.0924      0.00000
     15      11.6172      0.00000
     16      12.4957      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6239      1.00000
      2      -8.7387      1.00000
      3      -7.3548      1.00000
      4      -5.4727      1.00000
      5      -3.1047      1.00000
      6      -0.3392      1.00000
      7       2.7905      1.00115
      8       5.6095     -0.00000
      9       6.3612     -0.00000
     10       8.0520     -0.00000
     11       8.7668      0.00000
     12       8.8963      0.00000
     13       9.3374      0.00000
     14      10.0924      0.00000
     15      11.6146      0.00000
     16      12.7012      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6239      1.00000
      2      -8.7387      1.00000
      3      -7.3548      1.00000
      4      -5.4727      1.00000
      5      -3.1047      1.00000
      6      -0.3392      1.00000
      7       2.7905      1.00115
      8       5.6095     -0.00000
      9       6.3612     -0.00000
     10       8.0520     -0.00000
     11       8.7668      0.00000
     12       8.8963      0.00000
     13       9.3374      0.00000
     14      10.0924      0.00000
     15      11.6146      0.00000
     16      12.4558      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1184      1.00000
      2      -7.2320      1.00000
      3      -5.8424      1.00000
      4      -3.9523      1.00000
      5      -1.5726      1.00000
      6       1.1281      1.00000
      7       3.6000     -0.02569
      8       4.4365     -0.00000
      9       5.0253     -0.00000
     10       6.1027     -0.00000
     11       7.0725     -0.00000
     12       7.6503     -0.00000
     13       7.8605     -0.00000
     14       9.7356      0.00000
     15      10.1239      0.00000
     16      10.3513      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1184      1.00000
      2      -7.2320      1.00000
      3      -5.8424      1.00000
      4      -3.9523      1.00000
      5      -1.5726      1.00000
      6       1.1281      1.00000
      7       3.6000     -0.02569
      8       4.4365     -0.00000
      9       5.0253     -0.00000
     10       6.1027     -0.00000
     11       7.0725     -0.00000
     12       7.6503     -0.00000
     13       7.8605     -0.00000
     14       9.7356      0.00000
     15      10.1239      0.00000
     16      10.3513      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1184      1.00000
      2      -7.2320      1.00000
      3      -5.8424      1.00000
      4      -3.9523      1.00000
      5      -1.5726      1.00000
      6       1.1281      1.00000
      7       3.6000     -0.02569
      8       4.4365     -0.00000
      9       5.0253     -0.00000
     10       6.1027     -0.00000
     11       7.0725     -0.00000
     12       7.6503     -0.00000
     13       7.8605     -0.00000
     14       9.7356      0.00000
     15      10.1239      0.00000
     16      10.3513      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0037      1.00000
      2      -5.1175      1.00000
      3      -3.7262      1.00000
      4      -1.8540      1.00000
      5      -0.0683      1.00000
      6       0.3578      1.00000
      7       1.2195      1.00000
      8       2.4821      1.00000
      9       3.4013      0.10186
     10       4.2461     -0.00000
     11       6.2103     -0.00000
     12       6.5464     -0.00000
     13       8.5898     -0.00000
     14       9.0239      0.00000
     15       9.3818      0.00000
     16      10.5829      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0037      1.00000
      2      -5.1175      1.00000
      3      -3.7262      1.00000
      4      -1.8540      1.00000
      5      -0.0683      1.00000
      6       0.3578      1.00000
      7       1.2195      1.00000
      8       2.4821      1.00000
      9       3.4013      0.10187
     10       4.2461     -0.00000
     11       6.2103     -0.00000
     12       6.5464     -0.00000
     13       8.5898     -0.00000
     14       9.0239      0.00000
     15       9.3818      0.00000
     16      10.6269      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0037      1.00000
      2      -5.1175      1.00000
      3      -3.7262      1.00000
      4      -1.8540      1.00000
      5      -0.0683      1.00000
      6       0.3578      1.00000
      7       1.2195      1.00000
      8       2.4821      1.00000
      9       3.4013      0.10187
     10       4.2461     -0.00000
     11       6.2103     -0.00000
     12       6.5464     -0.00000
     13       8.5898     -0.00000
     14       9.0239      0.00000
     15       9.3818      0.00000
     16      10.5696      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2957      1.00000
      2      -3.2587      1.00000
      3      -2.4189      1.00000
      4      -2.3938      1.00000
      5      -1.2620      1.00000
      6      -0.8584      1.00000
      7       0.6958      1.00000
      8       1.3975      1.00000
      9       3.3705      0.18874
     10       3.4768     -0.01659
     11       5.7135     -0.00000
     12       6.0350     -0.00000
     13       8.3516     -0.00000
     14       8.8449      0.00000
     15      10.3499      0.00000
     16      10.6091      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2957      1.00000
      2      -3.2587      1.00000
      3      -2.4189      1.00000
      4      -2.3938      1.00000
      5      -1.2620      1.00000
      6      -0.8584      1.00000
      7       0.6958      1.00000
      8       1.3975      1.00000
      9       3.3705      0.18876
     10       3.4768     -0.01659
     11       5.7135     -0.00000
     12       6.0350     -0.00000
     13       8.3516     -0.00000
     14       8.8449      0.00000
     15      10.3315      0.00000
     16      10.5661      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2957      1.00000
      2      -3.2587      1.00000
      3      -2.4189      1.00000
      4      -2.3938      1.00000
      5      -1.2620      1.00000
      6      -0.8584      1.00000
      7       0.6958      1.00000
      8       1.3975      1.00000
      9       3.3705      0.18876
     10       3.4768     -0.01659
     11       5.7135     -0.00000
     12       6.0350     -0.00000
     13       8.3516     -0.00000
     14       8.8449      0.00000
     15      10.3323      0.00000
     16      10.5658      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9246      1.00000
      2      -9.0396      1.00000
      3      -7.6570      1.00000
      4      -5.7772      1.00000
      5      -3.4144      1.00000
      6      -0.6411      1.00000
      7       2.4999      1.00000
      8       5.3790     -0.00000
      9       6.1207     -0.00000
     10       8.6006     -0.00000
     11       8.6176     -0.00000
     12      10.5408      0.00000
     13      10.5863      0.00000
     14      11.0593      0.00000
     15      11.2066      0.00000
     16      12.0754      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9246      1.00000
      2      -9.0396      1.00000
      3      -7.6570      1.00000
      4      -5.7772      1.00000
      5      -3.4144      1.00000
      6      -0.6411      1.00000
      7       2.4999      1.00000
      8       5.3790     -0.00000
      9       6.1207     -0.00000
     10       8.6006     -0.00000
     11       8.6176     -0.00000
     12      10.5409      0.00000
     13      10.5863      0.00000
     14      11.0593      0.00000
     15      11.2066      0.00000
     16      12.0712      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9246      1.00000
      2      -9.0396      1.00000
      3      -7.6570      1.00000
      4      -5.7772      1.00000
      5      -3.4144      1.00000
      6      -0.6411      1.00000
      7       2.4999      1.00000
      8       5.3790     -0.00000
      9       6.1207     -0.00000
     10       8.6006     -0.00000
     11       8.6176     -0.00000
     12      10.5409      0.00000
     13      10.5863      0.00000
     14      11.0593      0.00000
     15      11.2066      0.00000
     16      12.0922      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7208      1.00000
      2      -7.8349      1.00000
      3      -6.4476      1.00000
      4      -4.5597      1.00000
      5      -2.1806      1.00000
      6       0.5571      1.00000
      7       3.6107     -0.02309
      8       5.8821     -0.00000
      9       6.7101     -0.00000
     10       7.0689     -0.00000
     11       7.1988     -0.00000
     12       8.2489     -0.00000
     13       8.8475      0.00000
     14       9.4094      0.00000
     15       9.7811      0.00000
     16       9.9630      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7208      1.00000
      2      -7.8349      1.00000
      3      -6.4476      1.00000
      4      -4.5597      1.00000
      5      -2.1806      1.00000
      6       0.5571      1.00000
      7       3.6107     -0.02309
      8       5.8821     -0.00000
      9       6.7101     -0.00000
     10       7.0689     -0.00000
     11       7.1988     -0.00000
     12       8.2489     -0.00000
     13       8.8475      0.00000
     14       9.4097      0.00000
     15       9.7838      0.00000
     16       9.9640      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7208      1.00000
      2      -7.8349      1.00000
      3      -6.4476      1.00000
      4      -4.5597      1.00000
      5      -2.1806      1.00000
      6       0.5571      1.00000
      7       3.6107     -0.02309
      8       5.8821     -0.00000
      9       6.7101     -0.00000
     10       7.0689     -0.00000
     11       7.1988     -0.00000
     12       8.2489     -0.00000
     13       8.8474      0.00000
     14       9.4147      0.00000
     15       9.7824      0.00000
     16       9.9657      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7208      1.00000
      2      -7.8349      1.00000
      3      -6.4476      1.00000
      4      -4.5597      1.00000
      5      -2.1806      1.00000
      6       0.5571      1.00000
      7       3.6106     -0.02309
      8       5.8821     -0.00000
      9       6.7101     -0.00000
     10       7.0689     -0.00000
     11       7.1988     -0.00000
     12       8.2489     -0.00000
     13       8.8479      0.00000
     14       9.4109      0.00000
     15       9.7821      0.00000
     16       9.9695      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7208      1.00000
      2      -7.8349      1.00000
      3      -6.4476      1.00000
      4      -4.5597      1.00000
      5      -2.1806      1.00000
      6       0.5571      1.00000
      7       3.6107     -0.02309
      8       5.8821     -0.00000
      9       6.7101     -0.00000
     10       7.0689     -0.00000
     11       7.1988     -0.00000
     12       8.2489     -0.00000
     13       8.8476      0.00000
     14       9.4094      0.00000
     15       9.7781      0.00000
     16       9.9664      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7208      1.00000
      2      -7.8349      1.00000
      3      -6.4476      1.00000
      4      -4.5597      1.00000
      5      -2.1806      1.00000
      6       0.5571      1.00000
      7       3.6106     -0.02309
      8       5.8821     -0.00000
      9       6.7101     -0.00000
     10       7.0689     -0.00000
     11       7.1988     -0.00000
     12       8.2489     -0.00000
     13       8.8474      0.00000
     14       9.4100      0.00000
     15       9.7888      0.00000
     16       9.9640      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9102      1.00000
      2      -6.0238      1.00000
      3      -4.6320      1.00000
      4      -2.7426      1.00000
      5      -0.3918      1.00000
      6       1.8567      1.00000
      7       2.4867      1.00000
      8       3.2457      0.68578
      9       4.4518     -0.00000
     10       5.4668     -0.00000
     11       6.1641     -0.00000
     12       7.5067     -0.00000
     13       8.0874     -0.00000
     14       8.3942     -0.00000
     15       8.6932     -0.00000
     16       8.9254      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9102      1.00000
      2      -6.0238      1.00000
      3      -4.6320      1.00000
      4      -2.7426      1.00000
      5      -0.3918      1.00000
      6       1.8567      1.00000
      7       2.4867      1.00000
      8       3.2457      0.68577
      9       4.4518     -0.00000
     10       5.4668     -0.00000
     11       6.1641     -0.00000
     12       7.5067     -0.00000
     13       8.0874     -0.00000
     14       8.3942     -0.00000
     15       8.6932     -0.00000
     16       8.9254      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9102      1.00000
      2      -6.0238      1.00000
      3      -4.6320      1.00000
      4      -2.7426      1.00000
      5      -0.3918      1.00000
      6       1.8567      1.00000
      7       2.4867      1.00000
      8       3.2457      0.68577
      9       4.4518     -0.00000
     10       5.4668     -0.00000
     11       6.1641     -0.00000
     12       7.5067     -0.00000
     13       8.0874     -0.00000
     14       8.3942     -0.00000
     15       8.6932     -0.00000
     16       8.9254      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9102      1.00000
      2      -6.0238      1.00000
      3      -4.6320      1.00000
      4      -2.7426      1.00000
      5      -0.3918      1.00000
      6       1.8567      1.00000
      7       2.4867      1.00000
      8       3.2457      0.68577
      9       4.4518     -0.00000
     10       5.4668     -0.00000
     11       6.1641     -0.00000
     12       7.5067     -0.00000
     13       8.0874     -0.00000
     14       8.3942     -0.00000
     15       8.6932     -0.00000
     16       8.9255      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9102      1.00000
      2      -6.0238      1.00000
      3      -4.6320      1.00000
      4      -2.7426      1.00000
      5      -0.3918      1.00000
      6       1.8567      1.00000
      7       2.4867      1.00000
      8       3.2457      0.68577
      9       4.4518     -0.00000
     10       5.4668     -0.00000
     11       6.1641     -0.00000
     12       7.5067     -0.00000
     13       8.0874     -0.00000
     14       8.3942     -0.00000
     15       8.6932     -0.00000
     16       8.9254      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9102      1.00000
      2      -6.0238      1.00000
      3      -4.6320      1.00000
      4      -2.7426      1.00000
      5      -0.3918      1.00000
      6       1.8567      1.00000
      7       2.4867      1.00000
      8       3.2457      0.68577
      9       4.4518     -0.00000
     10       5.4668     -0.00000
     11       6.1641     -0.00000
     12       7.5067     -0.00000
     13       8.0874     -0.00000
     14       8.3942     -0.00000
     15       8.6932     -0.00000
     16       8.9255      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4863      1.00000
      2      -3.6052      1.00000
      3      -2.2301      1.00000
      4      -1.4669      1.00000
      5      -0.7317      1.00000
      6      -0.3288      1.00000
      7       0.9110      1.00000
      8       2.2842      1.00000
      9       2.8677      1.00541
     10       4.7177     -0.00000
     11       5.0651     -0.00000
     12       6.9555     -0.00000
     13       7.4641     -0.00000
     14       7.7808     -0.00000
     15       8.4213     -0.00000
     16       9.3435      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4863      1.00000
      2      -3.6052      1.00000
      3      -2.2301      1.00000
      4      -1.4669      1.00000
      5      -0.7317      1.00000
      6      -0.3288      1.00000
      7       0.9110      1.00000
      8       2.2842      1.00000
      9       2.8677      1.00541
     10       4.7177     -0.00000
     11       5.0651     -0.00000
     12       6.9555     -0.00000
     13       7.4641     -0.00000
     14       7.7808     -0.00000
     15       8.4213     -0.00000
     16       9.3491      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4863      1.00000
      2      -3.6052      1.00000
      3      -2.2301      1.00000
      4      -1.4669      1.00000
      5      -0.7317      1.00000
      6      -0.3288      1.00000
      7       0.9110      1.00000
      8       2.2842      1.00000
      9       2.8677      1.00541
     10       4.7177     -0.00000
     11       5.0651     -0.00000
     12       6.9555     -0.00000
     13       7.4641     -0.00000
     14       7.7808     -0.00000
     15       8.4213     -0.00000
     16       9.3488      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4863      1.00000
      2      -3.6052      1.00000
      3      -2.2301      1.00000
      4      -1.4669      1.00000
      5      -0.7317      1.00000
      6      -0.3288      1.00000
      7       0.9110      1.00000
      8       2.2842      1.00000
      9       2.8677      1.00541
     10       4.7177     -0.00000
     11       5.0651     -0.00000
     12       6.9555     -0.00000
     13       7.4641     -0.00000
     14       7.7808     -0.00000
     15       8.4213     -0.00000
     16       9.3414      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4863      1.00000
      2      -3.6052      1.00000
      3      -2.2301      1.00000
      4      -1.4669      1.00000
      5      -0.7317      1.00000
      6      -0.3288      1.00000
      7       0.9110      1.00000
      8       2.2842      1.00000
      9       2.8677      1.00541
     10       4.7177     -0.00000
     11       5.0651     -0.00000
     12       6.9555     -0.00000
     13       7.4641     -0.00000
     14       7.7808     -0.00000
     15       8.4213     -0.00000
     16       9.3414      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4863      1.00000
      2      -3.6052      1.00000
      3      -2.2301      1.00000
      4      -1.4669      1.00000
      5      -0.7317      1.00000
      6      -0.3288      1.00000
      7       0.9110      1.00000
      8       2.2842      1.00000
      9       2.8677      1.00541
     10       4.7177     -0.00000
     11       5.0651     -0.00000
     12       6.9555     -0.00000
     13       7.4641     -0.00000
     14       7.7808     -0.00000
     15       8.4213     -0.00000
     16       9.3438      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2116      1.00000
      2      -6.3254      1.00000
      3      -4.9344      1.00000
      4      -3.0427      1.00000
      5      -0.6699      1.00000
      6       1.9794      1.00000
      7       4.3029     -0.00000
      8       4.7406     -0.00000
      9       5.3156     -0.00000
     10       5.6004     -0.00000
     11       6.0844     -0.00000
     12       6.6167     -0.00000
     13       7.1422     -0.00000
     14       7.8328     -0.00000
     15       8.3972     -0.00000
     16       8.7564      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2116      1.00000
      2      -6.3254      1.00000
      3      -4.9344      1.00000
      4      -3.0427      1.00000
      5      -0.6699      1.00000
      6       1.9795      1.00000
      7       4.3029     -0.00000
      8       4.7406     -0.00000
      9       5.3156     -0.00000
     10       5.6004     -0.00000
     11       6.0844     -0.00000
     12       6.6167     -0.00000
     13       7.1422     -0.00000
     14       7.8327     -0.00000
     15       8.3968     -0.00000
     16       8.7043     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2116      1.00000
      2      -6.3254      1.00000
      3      -4.9344      1.00000
      4      -3.0427      1.00000
      5      -0.6699      1.00000
      6       1.9794      1.00000
      7       4.3029     -0.00000
      8       4.7406     -0.00000
      9       5.3156     -0.00000
     10       5.6005     -0.00000
     11       6.0844     -0.00000
     12       6.6167     -0.00000
     13       7.1422     -0.00000
     14       7.8327     -0.00000
     15       8.3968     -0.00000
     16       8.7945      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0892      1.00000
      2      -4.2062      1.00000
      3      -2.8211      1.00000
      4      -0.9599      1.00000
      5       0.8267      1.00000
      6       1.2261      1.00000
      7       2.0741      1.00000
      8       3.2562      0.64508
      9       3.7565     -0.00243
     10       4.2908     -0.00000
     11       4.7307     -0.00000
     12       5.1912     -0.00000
     13       6.2501     -0.00000
     14       7.2281     -0.00000
     15       7.5712     -0.00000
     16       7.9969     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0892      1.00000
      2      -4.2062      1.00000
      3      -2.8211      1.00000
      4      -0.9599      1.00000
      5       0.8267      1.00000
      6       1.2261      1.00000
      7       2.0741      1.00000
      8       3.2562      0.64508
      9       3.7565     -0.00243
     10       4.2908     -0.00000
     11       4.7307     -0.00000
     12       5.1912     -0.00000
     13       6.2501     -0.00000
     14       7.2281     -0.00000
     15       7.5712     -0.00000
     16       7.9969     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0892      1.00000
      2      -4.2062      1.00000
      3      -2.8211      1.00000
      4      -0.9599      1.00000
      5       0.8267      1.00000
      6       1.2261      1.00000
      7       2.0741      1.00000
      8       3.2562      0.64507
      9       3.7565     -0.00243
     10       4.2908     -0.00000
     11       4.7307     -0.00000
     12       5.1912     -0.00000
     13       6.2501     -0.00000
     14       7.2281     -0.00000
     15       7.5712     -0.00000
     16       7.9969     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0892      1.00000
      2      -4.2062      1.00000
      3      -2.8211      1.00000
      4      -0.9599      1.00000
      5       0.8267      1.00000
      6       1.2261      1.00000
      7       2.0741      1.00000
      8       3.2562      0.64508
      9       3.7565     -0.00243
     10       4.2908     -0.00000
     11       4.7307     -0.00000
     12       5.1912     -0.00000
     13       6.2501     -0.00000
     14       7.2281     -0.00000
     15       7.5712     -0.00000
     16       7.9969     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0892      1.00000
      2      -4.2062      1.00000
      3      -2.8211      1.00000
      4      -0.9599      1.00000
      5       0.8267      1.00000
      6       1.2261      1.00000
      7       2.0741      1.00000
      8       3.2562      0.64507
      9       3.7565     -0.00243
     10       4.2908     -0.00000
     11       4.7307     -0.00000
     12       5.1912     -0.00000
     13       6.2501     -0.00000
     14       7.2281     -0.00000
     15       7.5712     -0.00000
     16       7.9969     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0892      1.00000
      2      -4.2062      1.00000
      3      -2.8211      1.00000
      4      -0.9599      1.00000
      5       0.8267      1.00000
      6       1.2261      1.00000
      7       2.0741      1.00000
      8       3.2562      0.64508
      9       3.7565     -0.00243
     10       4.2908     -0.00000
     11       4.7307     -0.00000
     12       5.1912     -0.00000
     13       6.2501     -0.00000
     14       7.2281     -0.00000
     15       7.5712     -0.00000
     16       7.9969     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.3773      1.00000
      2      -2.3366      1.00000
      3      -1.4979      1.00000
      4      -1.4945      1.00000
      5      -0.3776      1.00000
      6       0.0253      1.00000
      7       1.5563      1.00000
      8       2.2354      1.00000
      9       3.4230      0.05655
     10       3.6904     -0.00808
     11       4.4040     -0.00000
     12       5.1225     -0.00000
     13       6.0931     -0.00000
     14       6.6845     -0.00000
     15       6.9324     -0.00000
     16       7.6915     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3773      1.00000
      2      -2.3366      1.00000
      3      -1.4979      1.00000
      4      -1.4945      1.00000
      5      -0.3776      1.00000
      6       0.0253      1.00000
      7       1.5563      1.00000
      8       2.2354      1.00000
      9       3.4230      0.05655
     10       3.6904     -0.00808
     11       4.4040     -0.00000
     12       5.1225     -0.00000
     13       6.0931     -0.00000
     14       6.6845     -0.00000
     15       6.9324     -0.00000
     16       7.6915     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3773      1.00000
      2      -2.3366      1.00000
      3      -1.4979      1.00000
      4      -1.4945      1.00000
      5      -0.3776      1.00000
      6       0.0253      1.00000
      7       1.5563      1.00000
      8       2.2354      1.00000
      9       3.4230      0.05655
     10       3.6904     -0.00808
     11       4.4040     -0.00000
     12       5.1225     -0.00000
     13       6.0931     -0.00000
     14       6.6845     -0.00000
     15       6.9324     -0.00000
     16       7.6915     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6532      1.00000
      2      -1.7880      1.00000
      3      -0.4565      1.00000
      4       0.3241      1.00000
      5       0.3778      1.00000
      6       0.9566      1.00000
      7       1.1336      1.00000
      8       1.4339      1.00000
      9       2.5681      1.00000
     10       2.5826      1.00000
     11       4.4073     -0.00000
     12       4.4776     -0.00000
     13       5.0909     -0.00000
     14       6.4634     -0.00000
     15       6.9427     -0.00000
     16       6.9795     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.6532      1.00000
      2      -1.7880      1.00000
      3      -0.4565      1.00000
      4       0.3241      1.00000
      5       0.3778      1.00000
      6       0.9566      1.00000
      7       1.1336      1.00000
      8       1.4339      1.00000
      9       2.5681      1.00000
     10       2.5826      1.00000
     11       4.4073     -0.00000
     12       4.4776     -0.00000
     13       5.0909     -0.00000
     14       6.4634     -0.00000
     15       6.9427     -0.00000
     16       6.9795     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6532      1.00000
      2      -1.7880      1.00000
      3      -0.4565      1.00000
      4       0.3241      1.00000
      5       0.3778      1.00000
      6       0.9566      1.00000
      7       1.1336      1.00000
      8       1.4339      1.00000
      9       2.5681      1.00000
     10       2.5826      1.00000
     11       4.4073     -0.00000
     12       4.4776     -0.00000
     13       5.0909     -0.00000
     14       6.4634     -0.00000
     15       6.9427     -0.00000
     16       6.9795     -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
  8.062  13.761  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.761  23.485  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.470  -0.000  -0.000  15.768  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.062  13.761   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.761  23.485   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.470  -0.000  -0.000  15.768  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.762 -62.887   0.000  -0.070  -0.000  -0.000  -0.024   0.000
-62.887  33.583  -0.000   0.029   0.000   0.000   0.014  -0.000
  0.000  -0.000   2.103   0.000  -0.000  -0.326  -0.000   0.000
 -0.070   0.029   0.000   1.631   0.000   0.000  -0.251  -0.000
 -0.000   0.000  -0.000   0.000   2.103   0.000  -0.000  -0.326
 -0.000   0.000  -0.326   0.000   0.000   0.051  -0.000  -0.000
 -0.024   0.014  -0.000  -0.251  -0.000  -0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.326  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    203.1510: real time    204.5973
    FORNL :  cpu time      0.4521: real time      0.4573
    FORCOR:  cpu time      1.9656: real time      1.9768
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.497E-05 0.307E-05 0.181E+03   0.438E-13 0.278E-13 -.180E+03   0.520E-05 -.323E-05 -.125E+01
   0.196E-05 -.281E-05 0.891E+02   -.362E-14 -.696E-15 -.893E+02   -.170E-05 0.202E-05 0.329E+00
   0.574E-05 0.237E-05 -.579E+00   -.128E-12 -.741E-13 0.579E+00   -.624E-05 -.203E-05 0.149E-01
   -.165E-05 -.136E-04 -.901E+02   0.119E-12 0.739E-13 0.903E+02   0.565E-06 0.145E-04 -.145E+00
   -.732E-05 -.504E-05 -.179E+03   -.405E-13 -.238E-13 0.178E+03   0.904E-05 0.511E-05 0.105E+01
 -----------------------------------------------------------------------------------------------
   -.650E-05 -.168E-04 -.564E-02   -.971E-14 0.313E-14 0.284E-13   0.686E-05 0.164E-04 -.607E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000      0.000000     -0.113321
      0.00000      0.00000      2.33311         0.000000     -0.000001      0.108217
      1.42873      0.82488      4.69079        -0.000001      0.000000      0.017039
      2.85746      1.64976      7.05105        -0.000001      0.000001     -0.000970
      0.00000      0.00000      9.42811         0.000001     -0.000000     -0.010965
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000     -0.012220


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89905842 eV

  energy  without entropy=      -13.89014560  energy(sigma->0) =      -13.89608748
 
 d Force = 0.6973864E-03[-0.917E-04, 0.149E-02]  d Energy = 0.7504077E-03-0.530E-04
 d Force = 0.8335485E+01[ 0.831E+01, 0.836E+01]  d Ewald  = 0.8335488E+01-0.295E-05


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


    POTLOK:  cpu time      1.9555: real time      1.9666


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.199E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  27.3500
 eigenvalue spectrum of G is 27.3500


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


    WAVPRE:  cpu time      0.0060: real time      0.1292
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0705: real time      0.0708
    POTLOK:  cpu time      1.9586: real time      1.9701
    EDDIAG:  cpu time    277.8778: real time    280.2180
    CHARGE:  cpu time      0.2015: real time      0.2031
 writing wavefunctions
     LOOP+:  cpu time   4965.9027: real time   5007.8345


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


    POTLOK:  cpu time      0.7555: real time      0.7611
    SETDIJ:  cpu time      1.2394: real time      1.2451
    TRIAL :  cpu time    276.6645: real time    279.0313
    CORREC:  cpu time      0.0027: real time      0.0028
    CHARGE:  cpu time      0.2021: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    278.8722: real time    281.2529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1639115E-03  (-0.2500411E-03)
 number of electron      15.0000000 magnetization      -0.0000032
 augmentation part       -0.0030362 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.31656075
  -Hartree energ DENC   =      -683.65592614
  -exchange      EXHF   =        33.18110499
  -V(xc)+E(xc)   XCENC  =       -83.57445579
  PAW double counting   =    102961.46679486  -102860.51032231
  entropy T*S    EENTRO =        -0.00893035
  eigenvalues    EBANDS =       -34.69508053
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89888765 eV

  energy without entropy =      -13.88995730  energy(sigma->0) =      -13.89591086
  exchange ACFDT corr.  =        -0.00873858  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7216: real time      0.7275
    SETDIJ:  cpu time      1.2349: real time      1.2406
    TRIAL :  cpu time    277.1264: real time    279.4941
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2018: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    279.2882: real time    281.6692

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5740732E-04  (-0.1147276E-03)
 number of electron      15.0000000 magnetization      -0.0000032
 augmentation part       -0.0030265 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.31656075
  -Hartree energ DENC   =      -683.72172097
  -exchange      EXHF   =        33.18159120
  -V(xc)+E(xc)   XCENC  =       -83.57428548
  PAW double counting   =    102975.08989178  -102874.13346814
  entropy T*S    EENTRO =        -0.00892273
  eigenvalues    EBANDS =       -34.62996809
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89894505 eV

  energy without entropy =      -13.89002233  energy(sigma->0) =      -13.89597081
  exchange ACFDT corr.  =        -0.00872562  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7216: real time      0.7274
    SETDIJ:  cpu time      1.2334: real time      1.2387
    TRIAL :  cpu time    277.3962: real time    279.7675
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2024: real time      0.2040
    --------------------------------------------
      LOOP:  cpu time    279.5570: real time    281.9413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7737607E-04  (-0.3901568E-04)
 number of electron      15.0000000 magnetization      -0.0000032
 augmentation part       -0.0030167 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.31656075
  -Hartree energ DENC   =      -683.77122722
  -exchange      EXHF   =        33.18206898
  -V(xc)+E(xc)   XCENC  =       -83.57411919
  PAW double counting   =    102992.71519584  -102891.75878381
  entropy T*S    EENTRO =        -0.00891443
  eigenvalues    EBANDS =       -34.58117930
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89902243 eV

  energy without entropy =      -13.89010800  energy(sigma->0) =      -13.89605095
  exchange ACFDT corr.  =        -0.00871854  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7215: real time      0.7274
    SETDIJ:  cpu time      1.2345: real time      1.2402
    TRIAL :  cpu time    277.2755: real time    279.6432
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2017: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    279.4365: real time    281.8174

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8283416E-05  (-0.5030615E-04)
 number of electron      15.0000000 magnetization      -0.0000031
 augmentation part       -0.0030073 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.31656075
  -Hartree energ DENC   =      -683.77137525
  -exchange      EXHF   =        33.18230166
  -V(xc)+E(xc)   XCENC  =       -83.57404243
  PAW double counting   =    103010.65905211  -102909.70263275
  entropy T*S    EENTRO =        -0.00890475
  eigenvalues    EBANDS =       -34.58136463
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89903071 eV

  energy without entropy =      -13.89012596  energy(sigma->0) =      -13.89606246
  exchange ACFDT corr.  =        -0.00871107  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7219: real time      0.7278
    SETDIJ:  cpu time      1.2352: real time      1.2406
    TRIAL :  cpu time    277.0172: real time    279.3839
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2020: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    279.1797: real time    281.5593

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2607741E-04  (-0.8213667E-05)
 number of electron      15.0000000 magnetization      -0.0000031
 augmentation part       -0.0029979 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.31656075
  -Hartree energ DENC   =      -683.75587979
  -exchange      EXHF   =        33.18234904
  -V(xc)+E(xc)   XCENC  =       -83.57403179
  PAW double counting   =    103027.91852624  -102926.96212095
  entropy T*S    EENTRO =        -0.00890529
  eigenvalues    EBANDS =       -34.59693979
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89905679 eV

  energy without entropy =      -13.89015150  energy(sigma->0) =      -13.89608836
  exchange ACFDT corr.  =        -0.00870421  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7283
    SETDIJ:  cpu time      1.2348: real time      1.2403
    TRIAL :  cpu time    277.0621: real time    279.4276
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2021: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    279.2248: real time    281.6034

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5802489E-05  (-0.1467564E-04)
 number of electron      15.0000000 magnetization      -0.0000031
 augmentation part       -0.0029888 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.31656075
  -Hartree energ DENC   =      -683.75718700
  -exchange      EXHF   =        33.18233577
  -V(xc)+E(xc)   XCENC  =       -83.57403677
  PAW double counting   =    103043.62373551  -102942.66731560
  entropy T*S    EENTRO =        -0.00891039
  eigenvalues    EBANDS =       -34.59563420
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89906259 eV

  energy without entropy =      -13.89015220  energy(sigma->0) =      -13.89609246
  exchange ACFDT corr.  =        -0.00870595  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7282
    SETDIJ:  cpu time      1.2354: real time      1.2409
    TRIAL :  cpu time    277.0585: real time    279.4235
    CORREC:  cpu time      0.0029: real time      0.0029
    EDDIAG:  cpu time    278.1036: real time    280.4363
    CHARGE:  cpu time      0.2013: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    557.3248: real time    562.0355

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6067596E-05  (-0.4595291E-05)
 number of electron      15.0000000 magnetization      -0.0000030
 augmentation part       -0.0029806 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.31656075
  -Hartree energ DENC   =      -683.76317513
  -exchange      EXHF   =        33.18223303
  -V(xc)+E(xc)   XCENC  =       -83.57404932
  PAW double counting   =    103058.29060976  -102957.33417955
  entropy T*S    EENTRO =        -0.00891028
  eigenvalues    EBANDS =       -34.58960274
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89906866 eV

  energy without entropy =      -13.89015838  energy(sigma->0) =      -13.89609857
  exchange ACFDT corr.  =        -0.00871077  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8279


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7314       2 -69.7858       3 -69.8782       4 -69.7850       5 -69.7481
 
 
 
 E-fermi :   3.2888     XC(G=0):  -5.1256     alpha+bet : -8.9779

 Fermi energy:         3.2887877863

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8295      1.00000
      2      -9.9444      1.00000
      3      -8.5649      1.00000
      4      -6.6923      1.00000
      5      -4.3460      1.00000
      6      -1.5523      1.00000
      7       1.5895      1.00000
      8       4.6051     -0.00000
      9       5.3739     -0.00000
     10       7.9083     -0.00000
     11       7.9678     -0.00000
     12      11.8830      0.00000
     13      12.1676      0.00000
     14      16.1278      0.00000
     15      16.1748      0.00000
     16      16.2471      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5289      1.00000
      2      -9.6437      1.00000
      3      -8.2628      1.00000
      4      -6.3876      1.00000
      5      -4.0345      1.00000
      6      -1.2481      1.00000
      7       1.8986      1.00000
      8       4.8688     -0.00000
      9       5.6252     -0.00000
     10       8.1499     -0.00000
     11       8.2054     -0.00000
     12      12.0310      0.00000
     13      12.2825      0.00000
     14      12.5168      0.00000
     15      13.2692      0.00000
     16      14.0950      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5289      1.00000
      2      -9.6437      1.00000
      3      -8.2628      1.00000
      4      -6.3876      1.00000
      5      -4.0345      1.00000
      6      -1.2481      1.00000
      7       1.8986      1.00000
      8       4.8688     -0.00000
      9       5.6252     -0.00000
     10       8.1499     -0.00000
     11       8.2054     -0.00000
     12      12.0310      0.00000
     13      12.2825      0.00000
     14      12.5168      0.00000
     15      13.2696      0.00000
     16      14.0760      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5289      1.00000
      2      -9.6437      1.00000
      3      -8.2628      1.00000
      4      -6.3876      1.00000
      5      -4.0345      1.00000
      6      -1.2481      1.00000
      7       1.8986      1.00000
      8       4.8688     -0.00000
      9       5.6252     -0.00000
     10       8.1499     -0.00000
     11       8.2054     -0.00000
     12      12.0310      0.00000
     13      12.2825      0.00000
     14      12.5168      0.00000
     15      13.2694      0.00000
     16      14.1077      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6270      1.00000
      2      -8.7409      1.00000
      3      -7.3562      1.00000
      4      -5.4739      1.00000
      5      -3.1034      1.00000
      6      -0.3394      1.00000
      7       2.7923      1.00124
      8       5.6112     -0.00000
      9       6.3638     -0.00000
     10       8.0501     -0.00000
     11       8.7655      0.00000
     12       8.8975      0.00000
     13       9.3375      0.00000
     14      10.0912      0.00000
     15      11.6135      0.00000
     16      12.4619      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6270      1.00000
      2      -8.7409      1.00000
      3      -7.3562      1.00000
      4      -5.4739      1.00000
      5      -3.1034      1.00000
      6      -0.3394      1.00000
      7       2.7923      1.00124
      8       5.6112     -0.00000
      9       6.3638     -0.00000
     10       8.0501     -0.00000
     11       8.7655      0.00000
     12       8.8975      0.00000
     13       9.3375      0.00000
     14      10.0912      0.00000
     15      11.6135      0.00000
     16      12.6232      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6270      1.00000
      2      -8.7409      1.00000
      3      -7.3562      1.00000
      4      -5.4739      1.00000
      5      -3.1034      1.00000
      6      -0.3394      1.00000
      7       2.7923      1.00124
      8       5.6112     -0.00000
      9       6.3638     -0.00000
     10       8.0501     -0.00000
     11       8.7655      0.00000
     12       8.8975      0.00000
     13       9.3375      0.00000
     14      10.0912      0.00000
     15      11.6136      0.00000
     16      12.7058      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1215      1.00000
      2      -7.2343      1.00000
      3      -5.8439      1.00000
      4      -3.9535      1.00000
      5      -1.5713      1.00000
      6       1.1278      1.00000
      7       3.5983     -0.02578
      8       4.4361     -0.00000
      9       5.0242     -0.00000
     10       6.1013     -0.00000
     11       7.0740     -0.00000
     12       7.6528     -0.00000
     13       7.8597     -0.00000
     14       9.7372      0.00000
     15      10.1244      0.00000
     16      10.3532      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1215      1.00000
      2      -7.2343      1.00000
      3      -5.8439      1.00000
      4      -3.9535      1.00000
      5      -1.5713      1.00000
      6       1.1278      1.00000
      7       3.5983     -0.02578
      8       4.4361     -0.00000
      9       5.0242     -0.00000
     10       6.1013     -0.00000
     11       7.0740     -0.00000
     12       7.6527     -0.00000
     13       7.8597     -0.00000
     14       9.7372      0.00000
     15      10.1244      0.00000
     16      10.3532      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1215      1.00000
      2      -7.2343      1.00000
      3      -5.8439      1.00000
      4      -3.9535      1.00000
      5      -1.5713      1.00000
      6       1.1278      1.00000
      7       3.5983     -0.02578
      8       4.4361     -0.00000
      9       5.0242     -0.00000
     10       6.1013     -0.00000
     11       7.0740     -0.00000
     12       7.6528     -0.00000
     13       7.8597     -0.00000
     14       9.7372      0.00000
     15      10.1244      0.00000
     16      10.3532      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0068      1.00000
      2      -5.1199      1.00000
      3      -3.7277      1.00000
      4      -1.8553      1.00000
      5      -0.0707      1.00000
      6       0.3571      1.00000
      7       1.2186      1.00000
      8       2.4810      1.00000
      9       3.4010      0.09986
     10       4.2449     -0.00000
     11       6.2120     -0.00000
     12       6.5480     -0.00000
     13       8.5910     -0.00000
     14       9.0245      0.00000
     15       9.3844      0.00000
     16      10.6223      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0068      1.00000
      2      -5.1199      1.00000
      3      -3.7277      1.00000
      4      -1.8553      1.00000
      5      -0.0707      1.00000
      6       0.3571      1.00000
      7       1.2186      1.00000
      8       2.4810      1.00000
      9       3.4010      0.09986
     10       4.2449     -0.00000
     11       6.2120     -0.00000
     12       6.5480     -0.00000
     13       8.5910     -0.00000
     14       9.0245      0.00000
     15       9.3844      0.00000
     16      10.6275      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0068      1.00000
      2      -5.1199      1.00000
      3      -3.7277      1.00000
      4      -1.8553      1.00000
      5      -0.0707      1.00000
      6       0.3571      1.00000
      7       1.2186      1.00000
      8       2.4810      1.00000
      9       3.4010      0.09986
     10       4.2449     -0.00000
     11       6.2120     -0.00000
     12       6.5480     -0.00000
     13       8.5910     -0.00000
     14       9.0245      0.00000
     15       9.3844      0.00000
     16      10.6008      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2987      1.00000
      2      -3.2620      1.00000
      3      -2.4210      1.00000
      4      -2.3965      1.00000
      5      -1.2637      1.00000
      6      -0.8597      1.00000
      7       0.6946      1.00000
      8       1.3965      1.00000
      9       3.3719      0.18177
     10       3.4782     -0.01791
     11       5.7134     -0.00000
     12       6.0351     -0.00000
     13       8.3538     -0.00000
     14       8.8462      0.00000
     15      10.4378      0.00000
     16      10.6073      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2987      1.00000
      2      -3.2620      1.00000
      3      -2.4210      1.00000
      4      -2.3965      1.00000
      5      -1.2637      1.00000
      6      -0.8597      1.00000
      7       0.6946      1.00000
      8       1.3965      1.00000
      9       3.3719      0.18177
     10       3.4782     -0.01791
     11       5.7134     -0.00000
     12       6.0351     -0.00000
     13       8.3538     -0.00000
     14       8.8462      0.00000
     15      10.3271      0.00000
     16      10.5662      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2987      1.00000
      2      -3.2620      1.00000
      3      -2.4210      1.00000
      4      -2.3965      1.00000
      5      -1.2637      1.00000
      6      -0.8597      1.00000
      7       0.6946      1.00000
      8       1.3965      1.00000
      9       3.3719      0.18177
     10       3.4782     -0.01791
     11       5.7134     -0.00000
     12       6.0351     -0.00000
     13       8.3538     -0.00000
     14       8.8462      0.00000
     15      10.3279      0.00000
     16      10.5679      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9277      1.00000
      2      -9.0419      1.00000
      3      -7.6585      1.00000
      4      -5.7784      1.00000
      5      -3.4132      1.00000
      6      -0.6413      1.00000
      7       2.5017      1.00000
      8       5.3809     -0.00000
      9       6.1233     -0.00000
     10       8.6014     -0.00000
     11       8.6194     -0.00000
     12      10.5383      0.00000
     13      10.5840      0.00000
     14      11.0565      0.00000
     15      11.2052      0.00000
     16      12.0699      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9277      1.00000
      2      -9.0419      1.00000
      3      -7.6585      1.00000
      4      -5.7784      1.00000
      5      -3.4132      1.00000
      6      -0.6413      1.00000
      7       2.5017      1.00000
      8       5.3809     -0.00000
      9       6.1233     -0.00000
     10       8.6014     -0.00000
     11       8.6194     -0.00000
     12      10.5383      0.00000
     13      10.5840      0.00000
     14      11.0566      0.00000
     15      11.2049      0.00000
     16      12.0854      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9277      1.00000
      2      -9.0419      1.00000
      3      -7.6585      1.00000
      4      -5.7784      1.00000
      5      -3.4132      1.00000
      6      -0.6413      1.00000
      7       2.5017      1.00000
      8       5.3809     -0.00000
      9       6.1233     -0.00000
     10       8.6014     -0.00000
     11       8.6194     -0.00000
     12      10.5383      0.00000
     13      10.5840      0.00000
     14      11.0565      0.00000
     15      11.2050      0.00000
     16      12.0714      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7239      1.00000
      2      -7.8372      1.00000
      3      -6.4490      1.00000
      4      -4.5609      1.00000
      5      -2.1793      1.00000
      6       0.5569      1.00000
      7       3.6122     -0.02240
      8       5.8812     -0.00000
      9       6.7103     -0.00000
     10       7.0672     -0.00000
     11       7.2007     -0.00000
     12       8.2474     -0.00000
     13       8.8458      0.00000
     14       9.4103      0.00000
     15       9.7832      0.00000
     16       9.9703      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7239      1.00000
      2      -7.8372      1.00000
      3      -6.4490      1.00000
      4      -4.5609      1.00000
      5      -2.1793      1.00000
      6       0.5569      1.00000
      7       3.6122     -0.02240
      8       5.8812     -0.00000
      9       6.7103     -0.00000
     10       7.0672     -0.00000
     11       7.2007     -0.00000
     12       8.2474     -0.00000
     13       8.8457      0.00000
     14       9.4092      0.00000
     15       9.7790      0.00000
     16       9.9691      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7239      1.00000
      2      -7.8372      1.00000
      3      -6.4490      1.00000
      4      -4.5609      1.00000
      5      -2.1793      1.00000
      6       0.5569      1.00000
      7       3.6122     -0.02240
      8       5.8812     -0.00000
      9       6.7103     -0.00000
     10       7.0672     -0.00000
     11       7.2007     -0.00000
     12       8.2474     -0.00000
     13       8.8457      0.00000
     14       9.4117      0.00000
     15       9.7820      0.00000
     16       9.9604      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7239      1.00000
      2      -7.8372      1.00000
      3      -6.4490      1.00000
      4      -4.5609      1.00000
      5      -2.1793      1.00000
      6       0.5569      1.00000
      7       3.6122     -0.02240
      8       5.8812     -0.00000
      9       6.7103     -0.00000
     10       7.0672     -0.00000
     11       7.2007     -0.00000
     12       8.2474     -0.00000
     13       8.8458      0.00000
     14       9.4085      0.00000
     15       9.7808      0.00000
     16       9.9679      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7239      1.00000
      2      -7.8372      1.00000
      3      -6.4490      1.00000
      4      -4.5609      1.00000
      5      -2.1793      1.00000
      6       0.5569      1.00000
      7       3.6122     -0.02240
      8       5.8812     -0.00000
      9       6.7103     -0.00000
     10       7.0672     -0.00000
     11       7.2007     -0.00000
     12       8.2474     -0.00000
     13       8.8457      0.00000
     14       9.4077      0.00000
     15       9.7843      0.00000
     16       9.9616      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7239      1.00000
      2      -7.8372      1.00000
      3      -6.4490      1.00000
      4      -4.5609      1.00000
      5      -2.1793      1.00000
      6       0.5569      1.00000
      7       3.6122     -0.02240
      8       5.8812     -0.00000
      9       6.7103     -0.00000
     10       7.0672     -0.00000
     11       7.2007     -0.00000
     12       8.2474     -0.00000
     13       8.8457      0.00000
     14       9.4078      0.00000
     15       9.7817      0.00000
     16       9.9384      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9134      1.00000
      2      -6.0261      1.00000
      3      -4.6335      1.00000
      4      -2.7438      1.00000
      5      -0.3906      1.00000
      6       1.8546      1.00000
      7       2.4852      1.00000
      8       3.2440      0.68735
      9       4.4504     -0.00000
     10       5.4683     -0.00000
     11       6.1629     -0.00000
     12       7.5054     -0.00000
     13       8.0879     -0.00000
     14       8.3946     -0.00000
     15       8.6952     -0.00000
     16       8.9249      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9134      1.00000
      2      -6.0261      1.00000
      3      -4.6335      1.00000
      4      -2.7438      1.00000
      5      -0.3906      1.00000
      6       1.8546      1.00000
      7       2.4852      1.00000
      8       3.2440      0.68735
      9       4.4504     -0.00000
     10       5.4683     -0.00000
     11       6.1629     -0.00000
     12       7.5054     -0.00000
     13       8.0879     -0.00000
     14       8.3946     -0.00000
     15       8.6952     -0.00000
     16       8.9249      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9134      1.00000
      2      -6.0261      1.00000
      3      -4.6335      1.00000
      4      -2.7438      1.00000
      5      -0.3906      1.00000
      6       1.8546      1.00000
      7       2.4852      1.00000
      8       3.2440      0.68735
      9       4.4504     -0.00000
     10       5.4683     -0.00000
     11       6.1629     -0.00000
     12       7.5054     -0.00000
     13       8.0879     -0.00000
     14       8.3946     -0.00000
     15       8.6952     -0.00000
     16       8.9250      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9134      1.00000
      2      -6.0261      1.00000
      3      -4.6335      1.00000
      4      -2.7438      1.00000
      5      -0.3906      1.00000
      6       1.8546      1.00000
      7       2.4852      1.00000
      8       3.2440      0.68735
      9       4.4504     -0.00000
     10       5.4683     -0.00000
     11       6.1629     -0.00000
     12       7.5054     -0.00000
     13       8.0879     -0.00000
     14       8.3946     -0.00000
     15       8.6952     -0.00000
     16       8.9249      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9134      1.00000
      2      -6.0261      1.00000
      3      -4.6335      1.00000
      4      -2.7438      1.00000
      5      -0.3906      1.00000
      6       1.8546      1.00000
      7       2.4852      1.00000
      8       3.2440      0.68735
      9       4.4504     -0.00000
     10       5.4683     -0.00000
     11       6.1629     -0.00000
     12       7.5054     -0.00000
     13       8.0879     -0.00000
     14       8.3946     -0.00000
     15       8.6952     -0.00000
     16       8.9249      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9134      1.00000
      2      -6.0261      1.00000
      3      -4.6335      1.00000
      4      -2.7438      1.00000
      5      -0.3906      1.00000
      6       1.8546      1.00000
      7       2.4852      1.00000
      8       3.2440      0.68735
      9       4.4504     -0.00000
     10       5.4683     -0.00000
     11       6.1629     -0.00000
     12       7.5054     -0.00000
     13       8.0879     -0.00000
     14       8.3946     -0.00000
     15       8.6952     -0.00000
     16       8.9250      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4894      1.00000
      2      -3.6075      1.00000
      3      -2.2316      1.00000
      4      -1.4700      1.00000
      5      -0.7342      1.00000
      6      -0.3301      1.00000
      7       0.9099      1.00000
      8       2.2854      1.00000
      9       2.8666      1.00543
     10       4.7177     -0.00000
     11       5.0661     -0.00000
     12       6.9538     -0.00000
     13       7.4643     -0.00000
     14       7.7807     -0.00000
     15       8.4206     -0.00000
     16       9.3417      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4894      1.00000
      2      -3.6075      1.00000
      3      -2.2316      1.00000
      4      -1.4700      1.00000
      5      -0.7342      1.00000
      6      -0.3301      1.00000
      7       0.9099      1.00000
      8       2.2854      1.00000
      9       2.8666      1.00543
     10       4.7177     -0.00000
     11       5.0661     -0.00000
     12       6.9538     -0.00000
     13       7.4643     -0.00000
     14       7.7807     -0.00000
     15       8.4206     -0.00000
     16       9.3448      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4894      1.00000
      2      -3.6075      1.00000
      3      -2.2316      1.00000
      4      -1.4700      1.00000
      5      -0.7342      1.00000
      6      -0.3301      1.00000
      7       0.9099      1.00000
      8       2.2854      1.00000
      9       2.8666      1.00543
     10       4.7177     -0.00000
     11       5.0661     -0.00000
     12       6.9538     -0.00000
     13       7.4643     -0.00000
     14       7.7807     -0.00000
     15       8.4206     -0.00000
     16       9.3406      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4894      1.00000
      2      -3.6075      1.00000
      3      -2.2316      1.00000
      4      -1.4700      1.00000
      5      -0.7342      1.00000
      6      -0.3301      1.00000
      7       0.9099      1.00000
      8       2.2854      1.00000
      9       2.8666      1.00543
     10       4.7177     -0.00000
     11       5.0661     -0.00000
     12       6.9538     -0.00000
     13       7.4643     -0.00000
     14       7.7807     -0.00000
     15       8.4206     -0.00000
     16       9.3413      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4894      1.00000
      2      -3.6075      1.00000
      3      -2.2316      1.00000
      4      -1.4700      1.00000
      5      -0.7342      1.00000
      6      -0.3301      1.00000
      7       0.9099      1.00000
      8       2.2854      1.00000
      9       2.8666      1.00543
     10       4.7177     -0.00000
     11       5.0661     -0.00000
     12       6.9538     -0.00000
     13       7.4643     -0.00000
     14       7.7807     -0.00000
     15       8.4206     -0.00000
     16       9.3622      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4894      1.00000
      2      -3.6075      1.00000
      3      -2.2316      1.00000
      4      -1.4700      1.00000
      5      -0.7342      1.00000
      6      -0.3301      1.00000
      7       0.9099      1.00000
      8       2.2854      1.00000
      9       2.8666      1.00543
     10       4.7177     -0.00000
     11       5.0661     -0.00000
     12       6.9538     -0.00000
     13       7.4643     -0.00000
     14       7.7807     -0.00000
     15       8.4206     -0.00000
     16       9.3403      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2148      1.00000
      2      -6.3277      1.00000
      3      -4.9359      1.00000
      4      -3.0439      1.00000
      5      -0.6686      1.00000
      6       1.9792      1.00000
      7       4.3012     -0.00000
      8       4.7379     -0.00000
      9       5.3147     -0.00000
     10       5.5979     -0.00000
     11       6.0844     -0.00000
     12       6.6148     -0.00000
     13       7.1410     -0.00000
     14       7.8336     -0.00000
     15       8.3993     -0.00000
     16       8.7028     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2148      1.00000
      2      -6.3277      1.00000
      3      -4.9359      1.00000
      4      -3.0439      1.00000
      5      -0.6686      1.00000
      6       1.9792      1.00000
      7       4.3012     -0.00000
      8       4.7379     -0.00000
      9       5.3147     -0.00000
     10       5.5979     -0.00000
     11       6.0844     -0.00000
     12       6.6148     -0.00000
     13       7.1410     -0.00000
     14       7.8337     -0.00000
     15       8.3993     -0.00000
     16       8.7456      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2148      1.00000
      2      -6.3277      1.00000
      3      -4.9359      1.00000
      4      -3.0439      1.00000
      5      -0.6686      1.00000
      6       1.9792      1.00000
      7       4.3012     -0.00000
      8       4.7379     -0.00000
      9       5.3147     -0.00000
     10       5.5979     -0.00000
     11       6.0844     -0.00000
     12       6.6148     -0.00000
     13       7.1410     -0.00000
     14       7.8336     -0.00000
     15       8.3996     -0.00000
     16       8.6962     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0924      1.00000
      2      -4.2086      1.00000
      3      -2.8227      1.00000
      4      -0.9612      1.00000
      5       0.8244      1.00000
      6       1.2253      1.00000
      7       2.0729      1.00000
      8       3.2548      0.64447
      9       3.7544     -0.00248
     10       4.2895     -0.00000
     11       4.7289     -0.00000
     12       5.1900     -0.00000
     13       6.2491     -0.00000
     14       7.2299     -0.00000
     15       7.5726     -0.00000
     16       7.9959     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0924      1.00000
      2      -4.2086      1.00000
      3      -2.8227      1.00000
      4      -0.9612      1.00000
      5       0.8244      1.00000
      6       1.2253      1.00000
      7       2.0729      1.00000
      8       3.2548      0.64447
      9       3.7544     -0.00248
     10       4.2895     -0.00000
     11       4.7289     -0.00000
     12       5.1900     -0.00000
     13       6.2491     -0.00000
     14       7.2299     -0.00000
     15       7.5726     -0.00000
     16       7.9959     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0924      1.00000
      2      -4.2086      1.00000
      3      -2.8227      1.00000
      4      -0.9612      1.00000
      5       0.8244      1.00000
      6       1.2253      1.00000
      7       2.0729      1.00000
      8       3.2548      0.64448
      9       3.7544     -0.00248
     10       4.2895     -0.00000
     11       4.7289     -0.00000
     12       5.1900     -0.00000
     13       6.2491     -0.00000
     14       7.2299     -0.00000
     15       7.5726     -0.00000
     16       7.9959     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0924      1.00000
      2      -4.2086      1.00000
      3      -2.8227      1.00000
      4      -0.9612      1.00000
      5       0.8244      1.00000
      6       1.2253      1.00000
      7       2.0729      1.00000
      8       3.2548      0.64447
      9       3.7544     -0.00248
     10       4.2895     -0.00000
     11       4.7289     -0.00000
     12       5.1900     -0.00000
     13       6.2491     -0.00000
     14       7.2299     -0.00000
     15       7.5726     -0.00000
     16       7.9959     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0924      1.00000
      2      -4.2086      1.00000
      3      -2.8227      1.00000
      4      -0.9612      1.00000
      5       0.8244      1.00000
      6       1.2253      1.00000
      7       2.0729      1.00000
      8       3.2548      0.64448
      9       3.7544     -0.00248
     10       4.2895     -0.00000
     11       4.7289     -0.00000
     12       5.1900     -0.00000
     13       6.2491     -0.00000
     14       7.2299     -0.00000
     15       7.5726     -0.00000
     16       7.9959     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0924      1.00000
      2      -4.2086      1.00000
      3      -2.8227      1.00000
      4      -0.9612      1.00000
      5       0.8244      1.00000
      6       1.2253      1.00000
      7       2.0729      1.00000
      8       3.2548      0.64447
      9       3.7544     -0.00248
     10       4.2895     -0.00000
     11       4.7289     -0.00000
     12       5.1900     -0.00000
     13       6.2491     -0.00000
     14       7.2299     -0.00000
     15       7.5726     -0.00000
     16       7.9959     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.3803      1.00000
      2      -2.3399      1.00000
      3      -1.4998      1.00000
      4      -1.4973      1.00000
      5      -0.3794      1.00000
      6       0.0240      1.00000
      7       1.5551      1.00000
      8       2.2344      1.00000
      9       3.4205      0.05925
     10       3.6897     -0.00794
     11       4.4046     -0.00000
     12       5.1222     -0.00000
     13       6.0922     -0.00000
     14       6.6842     -0.00000
     15       6.9325     -0.00000
     16       7.6904     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3803      1.00000
      2      -2.3399      1.00000
      3      -1.4998      1.00000
      4      -1.4973      1.00000
      5      -0.3794      1.00000
      6       0.0240      1.00000
      7       1.5551      1.00000
      8       2.2344      1.00000
      9       3.4205      0.05925
     10       3.6897     -0.00794
     11       4.4046     -0.00000
     12       5.1222     -0.00000
     13       6.0922     -0.00000
     14       6.6842     -0.00000
     15       6.9325     -0.00000
     16       7.6904     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3803      1.00000
      2      -2.3399      1.00000
      3      -1.4998      1.00000
      4      -1.4973      1.00000
      5      -0.3794      1.00000
      6       0.0240      1.00000
      7       1.5551      1.00000
      8       2.2344      1.00000
      9       3.4205      0.05925
     10       3.6897     -0.00794
     11       4.4046     -0.00000
     12       5.1222     -0.00000
     13       6.0922     -0.00000
     14       6.6842     -0.00000
     15       6.9325     -0.00000
     16       7.6904     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6564      1.00000
      2      -1.7904      1.00000
      3      -0.4581      1.00000
      4       0.3211      1.00000
      5       0.3746      1.00000
      6       0.9540      1.00000
      7       1.1315      1.00000
      8       1.4321      1.00000
      9       2.5702      1.00000
     10       2.5783      1.00000
     11       4.4080     -0.00000
     12       4.4768     -0.00000
     13       5.0899     -0.00000
     14       6.4634     -0.00000
     15       6.9440     -0.00000
     16       6.9808     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.6564      1.00000
      2      -1.7904      1.00000
      3      -0.4581      1.00000
      4       0.3211      1.00000
      5       0.3746      1.00000
      6       0.9540      1.00000
      7       1.1315      1.00000
      8       1.4321      1.00000
      9       2.5702      1.00000
     10       2.5783      1.00000
     11       4.4080     -0.00000
     12       4.4768     -0.00000
     13       5.0899     -0.00000
     14       6.4634     -0.00000
     15       6.9440     -0.00000
     16       6.9808     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6564      1.00000
      2      -1.7904      1.00000
      3      -0.4581      1.00000
      4       0.3211      1.00000
      5       0.3746      1.00000
      6       0.9540      1.00000
      7       1.1315      1.00000
      8       1.4321      1.00000
      9       2.5702      1.00000
     10       2.5783      1.00000
     11       4.4080     -0.00000
     12       4.4768     -0.00000
     13       5.0899     -0.00000
     14       6.4634     -0.00000
     15       6.9440     -0.00000
     16       6.9808     -0.00000
 Fermi energy:         3.2887877863

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8295      1.00000
      2      -9.9444      1.00000
      3      -8.5649      1.00000
      4      -6.6923      1.00000
      5      -4.3460      1.00000
      6      -1.5523      1.00000
      7       1.5895      1.00000
      8       4.6051     -0.00000
      9       5.3739     -0.00000
     10       7.9083     -0.00000
     11       7.9678     -0.00000
     12      11.8830      0.00000
     13      12.1676      0.00000
     14      16.1250      0.00000
     15      16.1565      0.00000
     16      16.3894      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5290      1.00000
      2      -9.6437      1.00000
      3      -8.2628      1.00000
      4      -6.3876      1.00000
      5      -4.0345      1.00000
      6      -1.2481      1.00000
      7       1.8986      1.00000
      8       4.8688     -0.00000
      9       5.6252     -0.00000
     10       8.1499     -0.00000
     11       8.2054     -0.00000
     12      12.0310      0.00000
     13      12.2825      0.00000
     14      12.5167      0.00000
     15      13.2693      0.00000
     16      14.1753      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5290      1.00000
      2      -9.6437      1.00000
      3      -8.2628      1.00000
      4      -6.3876      1.00000
      5      -4.0345      1.00000
      6      -1.2481      1.00000
      7       1.8986      1.00000
      8       4.8688     -0.00000
      9       5.6252     -0.00000
     10       8.1499     -0.00000
     11       8.2054     -0.00000
     12      12.0310      0.00000
     13      12.2825      0.00000
     14      12.5168      0.00000
     15      13.2692      0.00000
     16      14.0758      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5290      1.00000
      2      -9.6437      1.00000
      3      -8.2628      1.00000
      4      -6.3876      1.00000
      5      -4.0345      1.00000
      6      -1.2481      1.00000
      7       1.8986      1.00000
      8       4.8688     -0.00000
      9       5.6252     -0.00000
     10       8.1499     -0.00000
     11       8.2054     -0.00000
     12      12.0310      0.00000
     13      12.2825      0.00000
     14      12.5168      0.00000
     15      13.2693      0.00000
     16      14.1457      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6270      1.00000
      2      -8.7409      1.00000
      3      -7.3562      1.00000
      4      -5.4739      1.00000
      5      -3.1034      1.00000
      6      -0.3394      1.00000
      7       2.7923      1.00124
      8       5.6112     -0.00000
      9       6.3638     -0.00000
     10       8.0501     -0.00000
     11       8.7655      0.00000
     12       8.8975      0.00000
     13       9.3375      0.00000
     14      10.0911      0.00000
     15      11.6149      0.00000
     16      12.4855      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6270      1.00000
      2      -8.7409      1.00000
      3      -7.3562      1.00000
      4      -5.4739      1.00000
      5      -3.1034      1.00000
      6      -0.3394      1.00000
      7       2.7923      1.00124
      8       5.6112     -0.00000
      9       6.3638     -0.00000
     10       8.0501     -0.00000
     11       8.7655      0.00000
     12       8.8975      0.00000
     13       9.3375      0.00000
     14      10.0911      0.00000
     15      11.6135      0.00000
     16      12.6978      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6270      1.00000
      2      -8.7409      1.00000
      3      -7.3562      1.00000
      4      -5.4739      1.00000
      5      -3.1034      1.00000
      6      -0.3394      1.00000
      7       2.7923      1.00124
      8       5.6112     -0.00000
      9       6.3638     -0.00000
     10       8.0501     -0.00000
     11       8.7655      0.00000
     12       8.8975      0.00000
     13       9.3375      0.00000
     14      10.0911      0.00000
     15      11.6135      0.00000
     16      12.4521      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1215      1.00000
      2      -7.2343      1.00000
      3      -5.8439      1.00000
      4      -3.9535      1.00000
      5      -1.5713      1.00000
      6       1.1278      1.00000
      7       3.5983     -0.02578
      8       4.4361     -0.00000
      9       5.0242     -0.00000
     10       6.1013     -0.00000
     11       7.0740     -0.00000
     12       7.6527     -0.00000
     13       7.8597     -0.00000
     14       9.7372      0.00000
     15      10.1244      0.00000
     16      10.3532      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1215      1.00000
      2      -7.2343      1.00000
      3      -5.8439      1.00000
      4      -3.9535      1.00000
      5      -1.5713      1.00000
      6       1.1278      1.00000
      7       3.5983     -0.02578
      8       4.4361     -0.00000
      9       5.0242     -0.00000
     10       6.1013     -0.00000
     11       7.0740     -0.00000
     12       7.6527     -0.00000
     13       7.8597     -0.00000
     14       9.7372      0.00000
     15      10.1244      0.00000
     16      10.3532      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1215      1.00000
      2      -7.2343      1.00000
      3      -5.8439      1.00000
      4      -3.9535      1.00000
      5      -1.5713      1.00000
      6       1.1278      1.00000
      7       3.5983     -0.02578
      8       4.4361     -0.00000
      9       5.0242     -0.00000
     10       6.1013     -0.00000
     11       7.0740     -0.00000
     12       7.6527     -0.00000
     13       7.8597     -0.00000
     14       9.7372      0.00000
     15      10.1244      0.00000
     16      10.3532      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0068      1.00000
      2      -5.1199      1.00000
      3      -3.7277      1.00000
      4      -1.8553      1.00000
      5      -0.0707      1.00000
      6       0.3571      1.00000
      7       1.2186      1.00000
      8       2.4810      1.00000
      9       3.4010      0.09986
     10       4.2449     -0.00000
     11       6.2120     -0.00000
     12       6.5480     -0.00000
     13       8.5910     -0.00000
     14       9.0245      0.00000
     15       9.3844      0.00000
     16      10.5774      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0068      1.00000
      2      -5.1199      1.00000
      3      -3.7277      1.00000
      4      -1.8553      1.00000
      5      -0.0707      1.00000
      6       0.3571      1.00000
      7       1.2186      1.00000
      8       2.4810      1.00000
      9       3.4010      0.09987
     10       4.2449     -0.00000
     11       6.2120     -0.00000
     12       6.5480     -0.00000
     13       8.5910     -0.00000
     14       9.0245      0.00000
     15       9.3844      0.00000
     16      10.6168      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0068      1.00000
      2      -5.1199      1.00000
      3      -3.7277      1.00000
      4      -1.8553      1.00000
      5      -0.0707      1.00000
      6       0.3571      1.00000
      7       1.2186      1.00000
      8       2.4810      1.00000
      9       3.4010      0.09987
     10       4.2449     -0.00000
     11       6.2120     -0.00000
     12       6.5480     -0.00000
     13       8.5910     -0.00000
     14       9.0245      0.00000
     15       9.3844      0.00000
     16      10.5656      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2987      1.00000
      2      -3.2620      1.00000
      3      -2.4210      1.00000
      4      -2.3965      1.00000
      5      -1.2637      1.00000
      6      -0.8597      1.00000
      7       0.6946      1.00000
      8       1.3965      1.00000
      9       3.3719      0.18177
     10       3.4782     -0.01791
     11       5.7134     -0.00000
     12       6.0351     -0.00000
     13       8.3538     -0.00000
     14       8.8462      0.00000
     15      10.3369      0.00000
     16      10.5954      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2987      1.00000
      2      -3.2620      1.00000
      3      -2.4210      1.00000
      4      -2.3965      1.00000
      5      -1.2637      1.00000
      6      -0.8597      1.00000
      7       0.6946      1.00000
      8       1.3965      1.00000
      9       3.3719      0.18177
     10       3.4782     -0.01791
     11       5.7134     -0.00000
     12       6.0351     -0.00000
     13       8.3538     -0.00000
     14       8.8462      0.00000
     15      10.3281      0.00000
     16      10.5661      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2987      1.00000
      2      -3.2620      1.00000
      3      -2.4210      1.00000
      4      -2.3965      1.00000
      5      -1.2637      1.00000
      6      -0.8597      1.00000
      7       0.6946      1.00000
      8       1.3965      1.00000
      9       3.3719      0.18177
     10       3.4782     -0.01791
     11       5.7134     -0.00000
     12       6.0351     -0.00000
     13       8.3538     -0.00000
     14       8.8462      0.00000
     15      10.3285      0.00000
     16      10.5659      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9277      1.00000
      2      -9.0419      1.00000
      3      -7.6585      1.00000
      4      -5.7784      1.00000
      5      -3.4132      1.00000
      6      -0.6413      1.00000
      7       2.5017      1.00000
      8       5.3809     -0.00000
      9       6.1233     -0.00000
     10       8.6014     -0.00000
     11       8.6194     -0.00000
     12      10.5383      0.00000
     13      10.5840      0.00000
     14      11.0565      0.00000
     15      11.2049      0.00000
     16      12.0732      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9277      1.00000
      2      -9.0419      1.00000
      3      -7.6585      1.00000
      4      -5.7784      1.00000
      5      -3.4132      1.00000
      6      -0.6413      1.00000
      7       2.5017      1.00000
      8       5.3809     -0.00000
      9       6.1233     -0.00000
     10       8.6014     -0.00000
     11       8.6194     -0.00000
     12      10.5383      0.00000
     13      10.5840      0.00000
     14      11.0565      0.00000
     15      11.2049      0.00000
     16      12.0696      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9277      1.00000
      2      -9.0419      1.00000
      3      -7.6585      1.00000
      4      -5.7784      1.00000
      5      -3.4132      1.00000
      6      -0.6413      1.00000
      7       2.5017      1.00000
      8       5.3809     -0.00000
      9       6.1233     -0.00000
     10       8.6014     -0.00000
     11       8.6194     -0.00000
     12      10.5383      0.00000
     13      10.5840      0.00000
     14      11.0565      0.00000
     15      11.2049      0.00000
     16      12.0878      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7239      1.00000
      2      -7.8372      1.00000
      3      -6.4490      1.00000
      4      -4.5609      1.00000
      5      -2.1793      1.00000
      6       0.5569      1.00000
      7       3.6122     -0.02240
      8       5.8812     -0.00000
      9       6.7103     -0.00000
     10       7.0672     -0.00000
     11       7.2007     -0.00000
     12       8.2474     -0.00000
     13       8.8457      0.00000
     14       9.4078      0.00000
     15       9.7820      0.00000
     16       9.9631      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7239      1.00000
      2      -7.8372      1.00000
      3      -6.4490      1.00000
      4      -4.5609      1.00000
      5      -2.1793      1.00000
      6       0.5569      1.00000
      7       3.6122     -0.02240
      8       5.8812     -0.00000
      9       6.7103     -0.00000
     10       7.0672     -0.00000
     11       7.2007     -0.00000
     12       8.2474     -0.00000
     13       8.8457      0.00000
     14       9.4080      0.00000
     15       9.7845      0.00000
     16       9.9641      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7239      1.00000
      2      -7.8372      1.00000
      3      -6.4490      1.00000
      4      -4.5609      1.00000
      5      -2.1793      1.00000
      6       0.5569      1.00000
      7       3.6122     -0.02240
      8       5.8812     -0.00000
      9       6.7103     -0.00000
     10       7.0672     -0.00000
     11       7.2007     -0.00000
     12       8.2474     -0.00000
     13       8.8457      0.00000
     14       9.4124      0.00000
     15       9.7832      0.00000
     16       9.9663      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7239      1.00000
      2      -7.8372      1.00000
      3      -6.4490      1.00000
      4      -4.5609      1.00000
      5      -2.1793      1.00000
      6       0.5569      1.00000
      7       3.6122     -0.02240
      8       5.8812     -0.00000
      9       6.7103     -0.00000
     10       7.0672     -0.00000
     11       7.2007     -0.00000
     12       8.2474     -0.00000
     13       8.8460      0.00000
     14       9.4090      0.00000
     15       9.7828      0.00000
     16       9.9702      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7239      1.00000
      2      -7.8372      1.00000
      3      -6.4490      1.00000
      4      -4.5609      1.00000
      5      -2.1793      1.00000
      6       0.5569      1.00000
      7       3.6122     -0.02240
      8       5.8812     -0.00000
      9       6.7103     -0.00000
     10       7.0672     -0.00000
     11       7.2007     -0.00000
     12       8.2474     -0.00000
     13       8.8458      0.00000
     14       9.4077      0.00000
     15       9.7790      0.00000
     16       9.9671      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7239      1.00000
      2      -7.8372      1.00000
      3      -6.4490      1.00000
      4      -4.5609      1.00000
      5      -2.1793      1.00000
      6       0.5569      1.00000
      7       3.6122     -0.02240
      8       5.8812     -0.00000
      9       6.7103     -0.00000
     10       7.0672     -0.00000
     11       7.2007     -0.00000
     12       8.2474     -0.00000
     13       8.8457      0.00000
     14       9.4082      0.00000
     15       9.7892      0.00000
     16       9.9639      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9134      1.00000
      2      -6.0261      1.00000
      3      -4.6335      1.00000
      4      -2.7438      1.00000
      5      -0.3906      1.00000
      6       1.8546      1.00000
      7       2.4852      1.00000
      8       3.2440      0.68736
      9       4.4504     -0.00000
     10       5.4683     -0.00000
     11       6.1629     -0.00000
     12       7.5054     -0.00000
     13       8.0879     -0.00000
     14       8.3946     -0.00000
     15       8.6952     -0.00000
     16       8.9249      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9134      1.00000
      2      -6.0261      1.00000
      3      -4.6335      1.00000
      4      -2.7438      1.00000
      5      -0.3906      1.00000
      6       1.8546      1.00000
      7       2.4852      1.00000
      8       3.2440      0.68736
      9       4.4504     -0.00000
     10       5.4683     -0.00000
     11       6.1629     -0.00000
     12       7.5054     -0.00000
     13       8.0879     -0.00000
     14       8.3946     -0.00000
     15       8.6952     -0.00000
     16       8.9249      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9134      1.00000
      2      -6.0261      1.00000
      3      -4.6335      1.00000
      4      -2.7438      1.00000
      5      -0.3906      1.00000
      6       1.8546      1.00000
      7       2.4852      1.00000
      8       3.2440      0.68736
      9       4.4504     -0.00000
     10       5.4683     -0.00000
     11       6.1629     -0.00000
     12       7.5054     -0.00000
     13       8.0879     -0.00000
     14       8.3946     -0.00000
     15       8.6952     -0.00000
     16       8.9249      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9134      1.00000
      2      -6.0261      1.00000
      3      -4.6335      1.00000
      4      -2.7438      1.00000
      5      -0.3906      1.00000
      6       1.8546      1.00000
      7       2.4852      1.00000
      8       3.2440      0.68736
      9       4.4504     -0.00000
     10       5.4683     -0.00000
     11       6.1629     -0.00000
     12       7.5054     -0.00000
     13       8.0879     -0.00000
     14       8.3946     -0.00000
     15       8.6952     -0.00000
     16       8.9250      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9134      1.00000
      2      -6.0261      1.00000
      3      -4.6335      1.00000
      4      -2.7438      1.00000
      5      -0.3906      1.00000
      6       1.8546      1.00000
      7       2.4852      1.00000
      8       3.2440      0.68736
      9       4.4504     -0.00000
     10       5.4683     -0.00000
     11       6.1629     -0.00000
     12       7.5054     -0.00000
     13       8.0879     -0.00000
     14       8.3946     -0.00000
     15       8.6952     -0.00000
     16       8.9249      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9134      1.00000
      2      -6.0261      1.00000
      3      -4.6335      1.00000
      4      -2.7438      1.00000
      5      -0.3906      1.00000
      6       1.8546      1.00000
      7       2.4852      1.00000
      8       3.2440      0.68736
      9       4.4504     -0.00000
     10       5.4683     -0.00000
     11       6.1629     -0.00000
     12       7.5054     -0.00000
     13       8.0879     -0.00000
     14       8.3946     -0.00000
     15       8.6952     -0.00000
     16       8.9250      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4894      1.00000
      2      -3.6075      1.00000
      3      -2.2316      1.00000
      4      -1.4700      1.00000
      5      -0.7342      1.00000
      6      -0.3301      1.00000
      7       0.9099      1.00000
      8       2.2853      1.00000
      9       2.8666      1.00543
     10       4.7177     -0.00000
     11       5.0661     -0.00000
     12       6.9538     -0.00000
     13       7.4643     -0.00000
     14       7.7807     -0.00000
     15       8.4206     -0.00000
     16       9.3420      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4894      1.00000
      2      -3.6075      1.00000
      3      -2.2316      1.00000
      4      -1.4700      1.00000
      5      -0.7342      1.00000
      6      -0.3301      1.00000
      7       0.9099      1.00000
      8       2.2853      1.00000
      9       2.8666      1.00543
     10       4.7177     -0.00000
     11       5.0661     -0.00000
     12       6.9538     -0.00000
     13       7.4643     -0.00000
     14       7.7807     -0.00000
     15       8.4206     -0.00000
     16       9.3465      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4894      1.00000
      2      -3.6075      1.00000
      3      -2.2316      1.00000
      4      -1.4700      1.00000
      5      -0.7342      1.00000
      6      -0.3301      1.00000
      7       0.9099      1.00000
      8       2.2853      1.00000
      9       2.8666      1.00543
     10       4.7177     -0.00000
     11       5.0661     -0.00000
     12       6.9538     -0.00000
     13       7.4643     -0.00000
     14       7.7807     -0.00000
     15       8.4206     -0.00000
     16       9.3463      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4894      1.00000
      2      -3.6075      1.00000
      3      -2.2316      1.00000
      4      -1.4700      1.00000
      5      -0.7342      1.00000
      6      -0.3301      1.00000
      7       0.9099      1.00000
      8       2.2853      1.00000
      9       2.8666      1.00543
     10       4.7177     -0.00000
     11       5.0661     -0.00000
     12       6.9538     -0.00000
     13       7.4643     -0.00000
     14       7.7807     -0.00000
     15       8.4206     -0.00000
     16       9.3403      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4894      1.00000
      2      -3.6075      1.00000
      3      -2.2316      1.00000
      4      -1.4700      1.00000
      5      -0.7342      1.00000
      6      -0.3301      1.00000
      7       0.9099      1.00000
      8       2.2853      1.00000
      9       2.8666      1.00543
     10       4.7177     -0.00000
     11       5.0661     -0.00000
     12       6.9538     -0.00000
     13       7.4643     -0.00000
     14       7.7807     -0.00000
     15       8.4206     -0.00000
     16       9.3402      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4894      1.00000
      2      -3.6075      1.00000
      3      -2.2316      1.00000
      4      -1.4700      1.00000
      5      -0.7342      1.00000
      6      -0.3301      1.00000
      7       0.9099      1.00000
      8       2.2853      1.00000
      9       2.8666      1.00543
     10       4.7177     -0.00000
     11       5.0661     -0.00000
     12       6.9538     -0.00000
     13       7.4643     -0.00000
     14       7.7807     -0.00000
     15       8.4206     -0.00000
     16       9.3423      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2148      1.00000
      2      -6.3277      1.00000
      3      -4.9359      1.00000
      4      -3.0439      1.00000
      5      -0.6686      1.00000
      6       1.9792      1.00000
      7       4.3012     -0.00000
      8       4.7378     -0.00000
      9       5.3147     -0.00000
     10       5.5979     -0.00000
     11       6.0844     -0.00000
     12       6.6148     -0.00000
     13       7.1410     -0.00000
     14       7.8336     -0.00000
     15       8.3997     -0.00000
     16       8.7473      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2148      1.00000
      2      -6.3277      1.00000
      3      -4.9359      1.00000
      4      -3.0439      1.00000
      5      -0.6686      1.00000
      6       1.9792      1.00000
      7       4.3012     -0.00000
      8       4.7378     -0.00000
      9       5.3147     -0.00000
     10       5.5979     -0.00000
     11       6.0844     -0.00000
     12       6.6148     -0.00000
     13       7.1410     -0.00000
     14       7.8336     -0.00000
     15       8.3993     -0.00000
     16       8.7018     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2148      1.00000
      2      -6.3277      1.00000
      3      -4.9359      1.00000
      4      -3.0439      1.00000
      5      -0.6686      1.00000
      6       1.9792      1.00000
      7       4.3012     -0.00000
      8       4.7378     -0.00000
      9       5.3147     -0.00000
     10       5.5979     -0.00000
     11       6.0844     -0.00000
     12       6.6148     -0.00000
     13       7.1410     -0.00000
     14       7.8336     -0.00000
     15       8.3993     -0.00000
     16       8.7858      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0924      1.00000
      2      -4.2086      1.00000
      3      -2.8227      1.00000
      4      -0.9612      1.00000
      5       0.8244      1.00000
      6       1.2253      1.00000
      7       2.0729      1.00000
      8       3.2548      0.64449
      9       3.7544     -0.00248
     10       4.2895     -0.00000
     11       4.7289     -0.00000
     12       5.1900     -0.00000
     13       6.2491     -0.00000
     14       7.2299     -0.00000
     15       7.5726     -0.00000
     16       7.9959     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0924      1.00000
      2      -4.2086      1.00000
      3      -2.8227      1.00000
      4      -0.9612      1.00000
      5       0.8244      1.00000
      6       1.2253      1.00000
      7       2.0729      1.00000
      8       3.2548      0.64449
      9       3.7544     -0.00248
     10       4.2895     -0.00000
     11       4.7289     -0.00000
     12       5.1900     -0.00000
     13       6.2491     -0.00000
     14       7.2299     -0.00000
     15       7.5726     -0.00000
     16       7.9959     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0924      1.00000
      2      -4.2086      1.00000
      3      -2.8227      1.00000
      4      -0.9612      1.00000
      5       0.8244      1.00000
      6       1.2253      1.00000
      7       2.0729      1.00000
      8       3.2548      0.64448
      9       3.7544     -0.00248
     10       4.2895     -0.00000
     11       4.7289     -0.00000
     12       5.1900     -0.00000
     13       6.2491     -0.00000
     14       7.2299     -0.00000
     15       7.5726     -0.00000
     16       7.9959     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0924      1.00000
      2      -4.2086      1.00000
      3      -2.8227      1.00000
      4      -0.9612      1.00000
      5       0.8244      1.00000
      6       1.2253      1.00000
      7       2.0729      1.00000
      8       3.2548      0.64448
      9       3.7544     -0.00248
     10       4.2895     -0.00000
     11       4.7289     -0.00000
     12       5.1900     -0.00000
     13       6.2491     -0.00000
     14       7.2299     -0.00000
     15       7.5726     -0.00000
     16       7.9959     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0924      1.00000
      2      -4.2086      1.00000
      3      -2.8227      1.00000
      4      -0.9612      1.00000
      5       0.8244      1.00000
      6       1.2253      1.00000
      7       2.0729      1.00000
      8       3.2548      0.64448
      9       3.7544     -0.00248
     10       4.2895     -0.00000
     11       4.7289     -0.00000
     12       5.1900     -0.00000
     13       6.2491     -0.00000
     14       7.2299     -0.00000
     15       7.5726     -0.00000
     16       7.9959     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0924      1.00000
      2      -4.2086      1.00000
      3      -2.8227      1.00000
      4      -0.9612      1.00000
      5       0.8244      1.00000
      6       1.2253      1.00000
      7       2.0729      1.00000
      8       3.2548      0.64449
      9       3.7544     -0.00248
     10       4.2895     -0.00000
     11       4.7289     -0.00000
     12       5.1900     -0.00000
     13       6.2491     -0.00000
     14       7.2299     -0.00000
     15       7.5726     -0.00000
     16       7.9959     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.3803      1.00000
      2      -2.3399      1.00000
      3      -1.4998      1.00000
      4      -1.4973      1.00000
      5      -0.3794      1.00000
      6       0.0240      1.00000
      7       1.5551      1.00000
      8       2.2344      1.00000
      9       3.4205      0.05925
     10       3.6897     -0.00794
     11       4.4046     -0.00000
     12       5.1222     -0.00000
     13       6.0922     -0.00000
     14       6.6842     -0.00000
     15       6.9325     -0.00000
     16       7.6904     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3803      1.00000
      2      -2.3399      1.00000
      3      -1.4998      1.00000
      4      -1.4973      1.00000
      5      -0.3794      1.00000
      6       0.0240      1.00000
      7       1.5551      1.00000
      8       2.2344      1.00000
      9       3.4205      0.05926
     10       3.6897     -0.00794
     11       4.4046     -0.00000
     12       5.1222     -0.00000
     13       6.0922     -0.00000
     14       6.6842     -0.00000
     15       6.9325     -0.00000
     16       7.6904     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3803      1.00000
      2      -2.3399      1.00000
      3      -1.4998      1.00000
      4      -1.4973      1.00000
      5      -0.3794      1.00000
      6       0.0240      1.00000
      7       1.5551      1.00000
      8       2.2344      1.00000
      9       3.4205      0.05925
     10       3.6897     -0.00794
     11       4.4046     -0.00000
     12       5.1222     -0.00000
     13       6.0922     -0.00000
     14       6.6842     -0.00000
     15       6.9325     -0.00000
     16       7.6904     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6564      1.00000
      2      -1.7904      1.00000
      3      -0.4581      1.00000
      4       0.3211      1.00000
      5       0.3746      1.00000
      6       0.9540      1.00000
      7       1.1315      1.00000
      8       1.4321      1.00000
      9       2.5702      1.00000
     10       2.5783      1.00000
     11       4.4080     -0.00000
     12       4.4768     -0.00000
     13       5.0899     -0.00000
     14       6.4634     -0.00000
     15       6.9440     -0.00000
     16       6.9808     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.6564      1.00000
      2      -1.7904      1.00000
      3      -0.4581      1.00000
      4       0.3211      1.00000
      5       0.3746      1.00000
      6       0.9540      1.00000
      7       1.1315      1.00000
      8       1.4321      1.00000
      9       2.5702      1.00000
     10       2.5783      1.00000
     11       4.4080     -0.00000
     12       4.4768     -0.00000
     13       5.0899     -0.00000
     14       6.4634     -0.00000
     15       6.9440     -0.00000
     16       6.9808     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6564      1.00000
      2      -1.7904      1.00000
      3      -0.4581      1.00000
      4       0.3211      1.00000
      5       0.3746      1.00000
      6       0.9540      1.00000
      7       1.1315      1.00000
      8       1.4321      1.00000
      9       2.5702      1.00000
     10       2.5783      1.00000
     11       4.4080     -0.00000
     12       4.4768     -0.00000
     13       5.0899     -0.00000
     14       6.4634     -0.00000
     15       6.9440     -0.00000
     16       6.9808     -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
  8.061  13.761   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.761  23.484   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.470   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.470   0.000  -0.000  15.767   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.061  13.761   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.761  23.484   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.470   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.470   0.000  -0.000  15.767   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.764 -62.888   0.000  -0.070  -0.000  -0.000  -0.024   0.000
-62.888  33.584  -0.000   0.028   0.000   0.000   0.014  -0.000
  0.000  -0.000   2.103   0.000  -0.000  -0.326  -0.000   0.000
 -0.070   0.028   0.000   1.631  -0.000  -0.000  -0.251   0.000
 -0.000   0.000  -0.000  -0.000   2.103   0.000   0.000  -0.326
 -0.000   0.000  -0.326  -0.000   0.000   0.051   0.000  -0.000
 -0.024   0.014  -0.000  -0.251   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.326  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    201.7847: real time    203.2164
    FORNL :  cpu time      0.4516: real time      0.4566
    FORCOR:  cpu time      1.9541: real time      1.9654
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.176E-05 0.159E-06 0.181E+03   0.438E-13 0.277E-13 -.180E+03   0.158E-05 -.308E-07 -.125E+01
   -.179E-05 0.215E-05 0.892E+02   -.438E-14 -.392E-15 -.894E+02   0.243E-05 -.268E-05 0.326E+00
   -.301E-05 0.159E-05 -.549E+00   -.129E-12 -.755E-13 0.542E+00   0.361E-05 -.204E-05 0.152E-01
   -.184E-05 0.750E-06 -.902E+02   0.123E-12 0.736E-13 0.903E+02   0.164E-05 -.278E-06 -.123E+00
   0.114E-05 0.614E-06 -.179E+03   -.431E-13 -.223E-13 0.178E+03   -.522E-06 -.117E-05 0.107E+01
 -----------------------------------------------------------------------------------------------
   -.705E-05 0.599E-05 -.349E-01   -.971E-14 0.313E-14 0.284E-13   0.874E-05 -.621E-05 0.387E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000      0.000000     -0.116029
      0.00000      0.00000      2.33311         0.000000     -0.000000      0.103119
      1.42873      0.82488      4.69053        -0.000000     -0.000001      0.005907
      2.85746      1.64976      7.04918         0.000000      0.000001      0.003862
      0.00000      0.00000      9.42554         0.000000     -0.000000      0.003142
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000000      0.006159


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89906866 eV

  energy  without entropy=      -13.89015838  energy(sigma->0) =      -13.89609857
 
 d Force = 0.4433453E-05[-0.168E-04, 0.256E-04]  d Energy = 0.1023670E-04-0.580E-05
 d Force =-0.6265500E+00[-0.627E+00,-0.626E+00]  d Ewald  =-0.6265500E+00 0.202E-08


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


    POTLOK:  cpu time      1.9525: real time      1.9638


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.288E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.5397
 eigenvalue spectrum of G is  2.5397


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


    WAVPRE:  cpu time      0.0060: real time      0.0491
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0683: real time      0.0686
    POTLOK:  cpu time      1.9492: real time      1.9607
    EDDIAG:  cpu time    277.5708: real time    279.9106
    CHARGE:  cpu time      0.2012: real time      0.2029
 writing wavefunctions
     LOOP+:  cpu time   2719.4775: real time   2742.3654


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


    POTLOK:  cpu time      0.7551: real time      0.7612
    SETDIJ:  cpu time      1.2366: real time      1.2420
    TRIAL :  cpu time    276.9851: real time    279.3431
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2017: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    279.1896: real time    281.5616

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7939781E-04  (-0.3501571E-03)
 number of electron      15.0000000 magnetization      -0.0000030
 augmentation part       -0.0029776 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.27644298
  -Hartree energ DENC   =      -683.65942214
  -exchange      EXHF   =        33.18196766
  -V(xc)+E(xc)   XCENC  =       -83.57416892
  PAW double counting   =    103074.12669191  -102973.17025930
  entropy T*S    EENTRO =        -0.00889885
  eigenvalues    EBANDS =       -34.65274695
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89898319 eV

  energy without entropy =      -13.89008434  energy(sigma->0) =      -13.89601691
  exchange ACFDT corr.  =        -0.00867405  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7214: real time      0.7273
    SETDIJ:  cpu time      1.2365: real time      1.2421
    TRIAL :  cpu time    277.5317: real time    279.8978
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2025: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    279.6956: real time    282.0748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1817856E-04  (-0.1255685E-03)
 number of electron      15.0000000 magnetization      -0.0000030
 augmentation part       -0.0029722 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.27644298
  -Hartree energ DENC   =      -683.73564169
  -exchange      EXHF   =        33.18212911
  -V(xc)+E(xc)   XCENC  =       -83.57410054
  PAW double counting   =    103079.93279705  -102978.97636421
  entropy T*S    EENTRO =        -0.00889751
  eigenvalues    EBANDS =       -34.57674946
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89900137 eV

  energy without entropy =      -13.89010386  energy(sigma->0) =      -13.89603554
  exchange ACFDT corr.  =        -0.00869548  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7286
    SETDIJ:  cpu time      1.2340: real time      1.2397
    TRIAL :  cpu time    277.8813: real time    280.2444
    CORREC:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.2015: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    280.0429: real time    282.4195

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7381786E-04  (-0.2265581E-04)
 number of electron      15.0000000 magnetization      -0.0000030
 augmentation part       -0.0029668 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.27644298
  -Hartree energ DENC   =      -683.74703649
  -exchange      EXHF   =        33.18213650
  -V(xc)+E(xc)   XCENC  =       -83.57409647
  PAW double counting   =    103090.55364654  -102989.59721331
  entropy T*S    EENTRO =        -0.00888940
  eigenvalues    EBANDS =       -34.56544168
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89907519 eV

  energy without entropy =      -13.89018579  energy(sigma->0) =      -13.89611206
  exchange ACFDT corr.  =        -0.00869608  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7279
    SETDIJ:  cpu time      1.2340: real time      1.2399
    TRIAL :  cpu time    277.1052: real time    279.4733
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2020: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    279.2668: real time    281.6482

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2171629E-04  (-0.6476970E-04)
 number of electron      15.0000000 magnetization      -0.0000030
 augmentation part       -0.0029608 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.27644298
  -Hartree energ DENC   =      -683.71457164
  -exchange      EXHF   =        33.18204835
  -V(xc)+E(xc)   XCENC  =       -83.57413090
  PAW double counting   =    103102.50319013  -103001.54677269
  entropy T*S    EENTRO =        -0.00889276
  eigenvalues    EBANDS =       -34.59775455
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89905347 eV

  energy without entropy =      -13.89016071  energy(sigma->0) =      -13.89608922
  exchange ACFDT corr.  =        -0.00869004  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7217: real time      0.7275
    SETDIJ:  cpu time      1.2374: real time      1.2426
    TRIAL :  cpu time    277.4211: real time    279.7880
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2014: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    279.5849: real time    281.9645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2504635E-04  ( 0.1643290E-05)
 number of electron      15.0000000 magnetization      -0.0000030
 augmentation part       -0.0029550 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.27644298
  -Hartree energ DENC   =      -683.70196992
  -exchange      EXHF   =        33.18201648
  -V(xc)+E(xc)   XCENC  =       -83.57414371
  PAW double counting   =    103113.55514023  -103012.59873062
  entropy T*S    EENTRO =        -0.00889531
  eigenvalues    EBANDS =       -34.61032544
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89907852 eV

  energy without entropy =      -13.89018321  energy(sigma->0) =      -13.89611342
  exchange ACFDT corr.  =        -0.00869212  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7219: real time      0.7278
    SETDIJ:  cpu time      1.2367: real time      1.2420
    TRIAL :  cpu time    277.6723: real time    280.0355
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2017: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    279.8362: real time    282.2123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2817571E-05  (-0.1643828E-04)
 number of electron      15.0000000 magnetization      -0.0000030
 augmentation part       -0.0029498 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.27644298
  -Hartree energ DENC   =      -683.71091570
  -exchange      EXHF   =        33.18203701
  -V(xc)+E(xc)   XCENC  =       -83.57413525
  PAW double counting   =    103124.30331007  -103023.34689865
  entropy T*S    EENTRO =        -0.00889431
  eigenvalues    EBANDS =       -34.60140511
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89907570 eV

  energy without entropy =      -13.89018139  energy(sigma->0) =      -13.89611093
  exchange ACFDT corr.  =        -0.00869448  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7219: real time      0.7278
    SETDIJ:  cpu time      1.2337: real time      1.2391
    TRIAL :  cpu time    277.6120: real time    279.9797
    CORREC:  cpu time      0.0029: real time      0.0029
    EDDIAG:  cpu time    277.6368: real time    279.9494
    CHARGE:  cpu time      0.2010: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    557.4094: real time    562.1028

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2924979E-05  (-0.2864610E-05)
 number of electron      15.0000000 magnetization      -0.0000030
 augmentation part       -0.0029451 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.27644298
  -Hartree energ DENC   =      -683.71978006
  -exchange      EXHF   =        33.18205777
  -V(xc)+E(xc)   XCENC  =       -83.57412752
  PAW double counting   =    103134.54538098  -103033.58896523
  entropy T*S    EENTRO =        -0.00889519
  eigenvalues    EBANDS =       -34.59257594
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89907863 eV

  energy without entropy =      -13.89018344  energy(sigma->0) =      -13.89611357
  exchange ACFDT corr.  =        -0.00869442  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9811


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7494       2 -69.7995       3 -69.8787       4 -69.7714       5 -69.7307
 
 
 
 E-fermi :   3.2892     XC(G=0):  -5.1258     alpha+bet : -8.9779

 Fermi energy:         3.2891558290

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8305      1.00000
      2      -9.9444      1.00000
      3      -8.5646      1.00000
      4      -6.6922      1.00000
      5      -4.3463      1.00000
      6      -1.5525      1.00000
      7       1.5894      1.00000
      8       4.6050     -0.00000
      9       5.3737     -0.00000
     10       7.9082     -0.00000
     11       7.9677     -0.00000
     12      11.8829      0.00000
     13      12.1675      0.00000
     14      16.1268      0.00000
     15      16.1632      0.00000
     16      16.2287      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5300      1.00000
      2      -9.6436      1.00000
      3      -8.2625      1.00000
      4      -6.3875      1.00000
      5      -4.0349      1.00000
      6      -1.2483      1.00000
      7       1.8985      1.00000
      8       4.8688     -0.00000
      9       5.6251     -0.00000
     10       8.1498     -0.00000
     11       8.2053     -0.00000
     12      12.0307      0.00000
     13      12.2823      0.00000
     14      12.5161      0.00000
     15      13.2692      0.00000
     16      14.0933      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5300      1.00000
      2      -9.6436      1.00000
      3      -8.2625      1.00000
      4      -6.3875      1.00000
      5      -4.0349      1.00000
      6      -1.2483      1.00000
      7       1.8985      1.00000
      8       4.8688     -0.00000
      9       5.6251     -0.00000
     10       8.1498     -0.00000
     11       8.2053     -0.00000
     12      12.0307      0.00000
     13      12.2823      0.00000
     14      12.5161      0.00000
     15      13.2693      0.00000
     16      14.0747      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5300      1.00000
      2      -9.6436      1.00000
      3      -8.2625      1.00000
      4      -6.3875      1.00000
      5      -4.0349      1.00000
      6      -1.2483      1.00000
      7       1.8985      1.00000
      8       4.8688     -0.00000
      9       5.6251     -0.00000
     10       8.1498     -0.00000
     11       8.2053     -0.00000
     12      12.0307      0.00000
     13      12.2823      0.00000
     14      12.5161      0.00000
     15      13.2691      0.00000
     16      14.1061      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6281      1.00000
      2      -8.7409      1.00000
      3      -7.3560      1.00000
      4      -5.4738      1.00000
      5      -3.1038      1.00000
      6      -0.3396      1.00000
      7       2.7922      1.00123
      8       5.6112     -0.00000
      9       6.3636     -0.00000
     10       8.0492     -0.00000
     11       8.7653      0.00000
     12       8.8976      0.00000
     13       9.3373      0.00000
     14      10.0915      0.00000
     15      11.6136      0.00000
     16      12.4579      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6281      1.00000
      2      -8.7409      1.00000
      3      -7.3560      1.00000
      4      -5.4738      1.00000
      5      -3.1038      1.00000
      6      -0.3396      1.00000
      7       2.7922      1.00123
      8       5.6112     -0.00000
      9       6.3636     -0.00000
     10       8.0492     -0.00000
     11       8.7653      0.00000
     12       8.8976      0.00000
     13       9.3373      0.00000
     14      10.0915      0.00000
     15      11.6136      0.00000
     16      12.6096      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6281      1.00000
      2      -8.7409      1.00000
      3      -7.3560      1.00000
      4      -5.4738      1.00000
      5      -3.1038      1.00000
      6      -0.3396      1.00000
      7       2.7922      1.00123
      8       5.6112     -0.00000
      9       6.3636     -0.00000
     10       8.0492     -0.00000
     11       8.7653      0.00000
     12       8.8976      0.00000
     13       9.3373      0.00000
     14      10.0915      0.00000
     15      11.6136      0.00000
     16      12.7005      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1226      1.00000
      2      -7.2343      1.00000
      3      -5.8436      1.00000
      4      -3.9534      1.00000
      5      -1.5716      1.00000
      6       1.1276      1.00000
      7       3.5978     -0.02575
      8       4.4354     -0.00000
      9       5.0243     -0.00000
     10       6.1016     -0.00000
     11       7.0740     -0.00000
     12       7.6526     -0.00000
     13       7.8597     -0.00000
     14       9.7368      0.00000
     15      10.1244      0.00000
     16      10.3530      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1226      1.00000
      2      -7.2343      1.00000
      3      -5.8436      1.00000
      4      -3.9534      1.00000
      5      -1.5716      1.00000
      6       1.1276      1.00000
      7       3.5978     -0.02575
      8       4.4354     -0.00000
      9       5.0243     -0.00000
     10       6.1016     -0.00000
     11       7.0740     -0.00000
     12       7.6526     -0.00000
     13       7.8597     -0.00000
     14       9.7368      0.00000
     15      10.1244      0.00000
     16      10.3530      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1226      1.00000
      2      -7.2343      1.00000
      3      -5.8436      1.00000
      4      -3.9534      1.00000
      5      -1.5716      1.00000
      6       1.1276      1.00000
      7       3.5978     -0.02575
      8       4.4354     -0.00000
      9       5.0243     -0.00000
     10       6.1016     -0.00000
     11       7.0740     -0.00000
     12       7.6526     -0.00000
     13       7.8597     -0.00000
     14       9.7368      0.00000
     15      10.1244      0.00000
     16      10.3530      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0079      1.00000
      2      -5.1198      1.00000
      3      -3.7274      1.00000
      4      -1.8552      1.00000
      5      -0.0719      1.00000
      6       0.3571      1.00000
      7       1.2185      1.00000
      8       2.4811      1.00000
      9       3.4009      0.09996
     10       4.2450     -0.00000
     11       6.2119     -0.00000
     12       6.5477     -0.00000
     13       8.5907     -0.00000
     14       9.0244      0.00000
     15       9.3843      0.00000
     16      10.6153      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0079      1.00000
      2      -5.1198      1.00000
      3      -3.7274      1.00000
      4      -1.8552      1.00000
      5      -0.0719      1.00000
      6       0.3571      1.00000
      7       1.2185      1.00000
      8       2.4811      1.00000
      9       3.4009      0.09996
     10       4.2450     -0.00000
     11       6.2119     -0.00000
     12       6.5477     -0.00000
     13       8.5907     -0.00000
     14       9.0244      0.00000
     15       9.3843      0.00000
     16      10.6151      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0079      1.00000
      2      -5.1198      1.00000
      3      -3.7274      1.00000
      4      -1.8552      1.00000
      5      -0.0719      1.00000
      6       0.3571      1.00000
      7       1.2185      1.00000
      8       2.4811      1.00000
      9       3.4009      0.09996
     10       4.2450     -0.00000
     11       6.2119     -0.00000
     12       6.5477     -0.00000
     13       8.5907     -0.00000
     14       9.0244      0.00000
     15       9.3843      0.00000
     16      10.5951      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3000      1.00000
      2      -3.2629      1.00000
      3      -2.4212      1.00000
      4      -2.3962      1.00000
      5      -1.2632      1.00000
      6      -0.8595      1.00000
      7       0.6948      1.00000
      8       1.3966      1.00000
      9       3.3717      0.18191
     10       3.4777     -0.01801
     11       5.7132     -0.00000
     12       6.0348     -0.00000
     13       8.3537     -0.00000
     14       8.8461      0.00000
     15      10.4204      0.00000
     16      10.5974      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3000      1.00000
      2      -3.2629      1.00000
      3      -2.4212      1.00000
      4      -2.3962      1.00000
      5      -1.2632      1.00000
      6      -0.8595      1.00000
      7       0.6948      1.00000
      8       1.3966      1.00000
      9       3.3717      0.18192
     10       3.4777     -0.01801
     11       5.7132     -0.00000
     12       6.0348     -0.00000
     13       8.3537     -0.00000
     14       8.8461      0.00000
     15      10.3259      0.00000
     16      10.5656      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3000      1.00000
      2      -3.2629      1.00000
      3      -2.4212      1.00000
      4      -2.3962      1.00000
      5      -1.2632      1.00000
      6      -0.8595      1.00000
      7       0.6948      1.00000
      8       1.3966      1.00000
      9       3.3717      0.18192
     10       3.4777     -0.01801
     11       5.7132     -0.00000
     12       6.0348     -0.00000
     13       8.3537     -0.00000
     14       8.8461      0.00000
     15      10.3269      0.00000
     16      10.5670      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9288      1.00000
      2      -9.0418      1.00000
      3      -7.6582      1.00000
      4      -5.7783      1.00000
      5      -3.4135      1.00000
      6      -0.6415      1.00000
      7       2.5017      1.00000
      8       5.3808     -0.00000
      9       6.1232     -0.00000
     10       8.6013     -0.00000
     11       8.6194     -0.00000
     12      10.5371      0.00000
     13      10.5827      0.00000
     14      11.0572      0.00000
     15      11.2046      0.00000
     16      12.0705      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9288      1.00000
      2      -9.0418      1.00000
      3      -7.6582      1.00000
      4      -5.7783      1.00000
      5      -3.4135      1.00000
      6      -0.6415      1.00000
      7       2.5017      1.00000
      8       5.3808     -0.00000
      9       6.1232     -0.00000
     10       8.6013     -0.00000
     11       8.6194     -0.00000
     12      10.5371      0.00000
     13      10.5827      0.00000
     14      11.0572      0.00000
     15      11.2044      0.00000
     16      12.0831      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9288      1.00000
      2      -9.0418      1.00000
      3      -7.6582      1.00000
      4      -5.7783      1.00000
      5      -3.4135      1.00000
      6      -0.6415      1.00000
      7       2.5017      1.00000
      8       5.3808     -0.00000
      9       6.1232     -0.00000
     10       8.6013     -0.00000
     11       8.6194     -0.00000
     12      10.5371      0.00000
     13      10.5827      0.00000
     14      11.0572      0.00000
     15      11.2045      0.00000
     16      12.0719      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7250      1.00000
      2      -7.8371      1.00000
      3      -6.4488      1.00000
      4      -4.5608      1.00000
      5      -2.1797      1.00000
      6       0.5567      1.00000
      7       3.6121     -0.02244
      8       5.8805     -0.00000
      9       6.7099     -0.00000
     10       7.0669     -0.00000
     11       7.2008     -0.00000
     12       8.2477     -0.00000
     13       8.8446      0.00000
     14       9.4100      0.00000
     15       9.7830      0.00000
     16       9.9690      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7250      1.00000
      2      -7.8371      1.00000
      3      -6.4488      1.00000
      4      -4.5608      1.00000
      5      -2.1797      1.00000
      6       0.5567      1.00000
      7       3.6121     -0.02244
      8       5.8805     -0.00000
      9       6.7099     -0.00000
     10       7.0669     -0.00000
     11       7.2008     -0.00000
     12       8.2477     -0.00000
     13       8.8446      0.00000
     14       9.4091      0.00000
     15       9.7789      0.00000
     16       9.9677      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7250      1.00000
      2      -7.8371      1.00000
      3      -6.4488      1.00000
      4      -4.5608      1.00000
      5      -2.1797      1.00000
      6       0.5567      1.00000
      7       3.6121     -0.02244
      8       5.8805     -0.00000
      9       6.7099     -0.00000
     10       7.0669     -0.00000
     11       7.2008     -0.00000
     12       8.2477     -0.00000
     13       8.8446      0.00000
     14       9.4112      0.00000
     15       9.7818      0.00000
     16       9.9581      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7250      1.00000
      2      -7.8371      1.00000
      3      -6.4488      1.00000
      4      -4.5608      1.00000
      5      -2.1797      1.00000
      6       0.5567      1.00000
      7       3.6121     -0.02244
      8       5.8805     -0.00000
      9       6.7099     -0.00000
     10       7.0669     -0.00000
     11       7.2008     -0.00000
     12       8.2477     -0.00000
     13       8.8446      0.00000
     14       9.4086      0.00000
     15       9.7806      0.00000
     16       9.9680      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7250      1.00000
      2      -7.8371      1.00000
      3      -6.4488      1.00000
      4      -4.5608      1.00000
      5      -2.1797      1.00000
      6       0.5567      1.00000
      7       3.6121     -0.02244
      8       5.8805     -0.00000
      9       6.7099     -0.00000
     10       7.0669     -0.00000
     11       7.2008     -0.00000
     12       8.2477     -0.00000
     13       8.8445      0.00000
     14       9.4080      0.00000
     15       9.7840      0.00000
     16       9.9601      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7250      1.00000
      2      -7.8371      1.00000
      3      -6.4488      1.00000
      4      -4.5608      1.00000
      5      -2.1797      1.00000
      6       0.5567      1.00000
      7       3.6121     -0.02244
      8       5.8805     -0.00000
      9       6.7099     -0.00000
     10       7.0669     -0.00000
     11       7.2008     -0.00000
     12       8.2477     -0.00000
     13       8.8446      0.00000
     14       9.4080      0.00000
     15       9.7815      0.00000
     16       9.9396      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9144      1.00000
      2      -6.0260      1.00000
      3      -4.6332      1.00000
      4      -2.7437      1.00000
      5      -0.3909      1.00000
      6       1.8540      1.00000
      7       2.4848      1.00000
      8       3.2437      0.68780
      9       4.4507     -0.00000
     10       5.4683     -0.00000
     11       6.1630     -0.00000
     12       7.5047     -0.00000
     13       8.0876     -0.00000
     14       8.3945     -0.00000
     15       8.6948     -0.00000
     16       8.9249      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9144      1.00000
      2      -6.0260      1.00000
      3      -4.6332      1.00000
      4      -2.7437      1.00000
      5      -0.3909      1.00000
      6       1.8540      1.00000
      7       2.4848      1.00000
      8       3.2437      0.68779
      9       4.4507     -0.00000
     10       5.4683     -0.00000
     11       6.1630     -0.00000
     12       7.5047     -0.00000
     13       8.0876     -0.00000
     14       8.3945     -0.00000
     15       8.6948     -0.00000
     16       8.9249      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9144      1.00000
      2      -6.0260      1.00000
      3      -4.6332      1.00000
      4      -2.7437      1.00000
      5      -0.3909      1.00000
      6       1.8540      1.00000
      7       2.4848      1.00000
      8       3.2437      0.68780
      9       4.4507     -0.00000
     10       5.4683     -0.00000
     11       6.1630     -0.00000
     12       7.5047     -0.00000
     13       8.0876     -0.00000
     14       8.3945     -0.00000
     15       8.6948     -0.00000
     16       8.9249      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9144      1.00000
      2      -6.0260      1.00000
      3      -4.6332      1.00000
      4      -2.7437      1.00000
      5      -0.3909      1.00000
      6       1.8540      1.00000
      7       2.4848      1.00000
      8       3.2437      0.68780
      9       4.4507     -0.00000
     10       5.4683     -0.00000
     11       6.1630     -0.00000
     12       7.5047     -0.00000
     13       8.0876     -0.00000
     14       8.3945     -0.00000
     15       8.6948     -0.00000
     16       8.9249      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9144      1.00000
      2      -6.0260      1.00000
      3      -4.6332      1.00000
      4      -2.7437      1.00000
      5      -0.3909      1.00000
      6       1.8540      1.00000
      7       2.4848      1.00000
      8       3.2437      0.68780
      9       4.4507     -0.00000
     10       5.4683     -0.00000
     11       6.1630     -0.00000
     12       7.5047     -0.00000
     13       8.0876     -0.00000
     14       8.3945     -0.00000
     15       8.6948     -0.00000
     16       8.9248      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9144      1.00000
      2      -6.0260      1.00000
      3      -4.6332      1.00000
      4      -2.7437      1.00000
      5      -0.3909      1.00000
      6       1.8540      1.00000
      7       2.4848      1.00000
      8       3.2437      0.68779
      9       4.4507     -0.00000
     10       5.4683     -0.00000
     11       6.1630     -0.00000
     12       7.5047     -0.00000
     13       8.0876     -0.00000
     14       8.3945     -0.00000
     15       8.6948     -0.00000
     16       8.9249      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4905      1.00000
      2      -3.6074      1.00000
      3      -2.2314      1.00000
      4      -1.4712      1.00000
      5      -0.7339      1.00000
      6      -0.3299      1.00000
      7       0.9101      1.00000
      8       2.2850      1.00000
      9       2.8667      1.00543
     10       4.7175     -0.00000
     11       5.0658     -0.00000
     12       6.9533     -0.00000
     13       7.4639     -0.00000
     14       7.7805     -0.00000
     15       8.4204     -0.00000
     16       9.3416      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4905      1.00000
      2      -3.6074      1.00000
      3      -2.2314      1.00000
      4      -1.4712      1.00000
      5      -0.7339      1.00000
      6      -0.3299      1.00000
      7       0.9101      1.00000
      8       2.2850      1.00000
      9       2.8667      1.00543
     10       4.7175     -0.00000
     11       5.0658     -0.00000
     12       6.9533     -0.00000
     13       7.4639     -0.00000
     14       7.7805     -0.00000
     15       8.4204     -0.00000
     16       9.3440      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4905      1.00000
      2      -3.6074      1.00000
      3      -2.2314      1.00000
      4      -1.4712      1.00000
      5      -0.7339      1.00000
      6      -0.3299      1.00000
      7       0.9101      1.00000
      8       2.2850      1.00000
      9       2.8667      1.00543
     10       4.7175     -0.00000
     11       5.0658     -0.00000
     12       6.9533     -0.00000
     13       7.4639     -0.00000
     14       7.7805     -0.00000
     15       8.4204     -0.00000
     16       9.3407      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4905      1.00000
      2      -3.6074      1.00000
      3      -2.2314      1.00000
      4      -1.4712      1.00000
      5      -0.7339      1.00000
      6      -0.3299      1.00000
      7       0.9101      1.00000
      8       2.2850      1.00000
      9       2.8667      1.00543
     10       4.7175     -0.00000
     11       5.0658     -0.00000
     12       6.9533     -0.00000
     13       7.4639     -0.00000
     14       7.7805     -0.00000
     15       8.4204     -0.00000
     16       9.3411      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4905      1.00000
      2      -3.6074      1.00000
      3      -2.2314      1.00000
      4      -1.4712      1.00000
      5      -0.7339      1.00000
      6      -0.3299      1.00000
      7       0.9101      1.00000
      8       2.2850      1.00000
      9       2.8667      1.00543
     10       4.7175     -0.00000
     11       5.0658     -0.00000
     12       6.9533     -0.00000
     13       7.4639     -0.00000
     14       7.7805     -0.00000
     15       8.4204     -0.00000
     16       9.3582      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4905      1.00000
      2      -3.6074      1.00000
      3      -2.2314      1.00000
      4      -1.4712      1.00000
      5      -0.7339      1.00000
      6      -0.3299      1.00000
      7       0.9101      1.00000
      8       2.2850      1.00000
      9       2.8667      1.00543
     10       4.7175     -0.00000
     11       5.0658     -0.00000
     12       6.9533     -0.00000
     13       7.4639     -0.00000
     14       7.7805     -0.00000
     15       8.4204     -0.00000
     16       9.3405      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2159      1.00000
      2      -6.3276      1.00000
      3      -4.9356      1.00000
      4      -3.0438      1.00000
      5      -0.6690      1.00000
      6       1.9790      1.00000
      7       4.3008     -0.00000
      8       4.7367     -0.00000
      9       5.3139     -0.00000
     10       5.5981     -0.00000
     11       6.0840     -0.00000
     12       6.6157     -0.00000
     13       7.1410     -0.00000
     14       7.8337     -0.00000
     15       8.3991     -0.00000
     16       8.7007     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2159      1.00000
      2      -6.3276      1.00000
      3      -4.9356      1.00000
      4      -3.0438      1.00000
      5      -0.6690      1.00000
      6       1.9790      1.00000
      7       4.3008     -0.00000
      8       4.7367     -0.00000
      9       5.3139     -0.00000
     10       5.5981     -0.00000
     11       6.0840     -0.00000
     12       6.6157     -0.00000
     13       7.1410     -0.00000
     14       7.8338     -0.00000
     15       8.3991     -0.00000
     16       8.7410     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2159      1.00000
      2      -6.3276      1.00000
      3      -4.9356      1.00000
      4      -3.0438      1.00000
      5      -0.6690      1.00000
      6       1.9790      1.00000
      7       4.3008     -0.00000
      8       4.7367     -0.00000
      9       5.3139     -0.00000
     10       5.5981     -0.00000
     11       6.0840     -0.00000
     12       6.6157     -0.00000
     13       7.1410     -0.00000
     14       7.8337     -0.00000
     15       8.3994     -0.00000
     16       8.6955     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0934      1.00000
      2      -4.2085      1.00000
      3      -2.8224      1.00000
      4      -0.9611      1.00000
      5       0.8233      1.00000
      6       1.2252      1.00000
      7       2.0729      1.00000
      8       3.2549      0.64434
      9       3.7536     -0.00247
     10       4.2893     -0.00000
     11       4.7292     -0.00000
     12       5.1899     -0.00000
     13       6.2493     -0.00000
     14       7.2298     -0.00000
     15       7.5723     -0.00000
     16       7.9960     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0934      1.00000
      2      -4.2085      1.00000
      3      -2.8224      1.00000
      4      -0.9611      1.00000
      5       0.8233      1.00000
      6       1.2252      1.00000
      7       2.0729      1.00000
      8       3.2549      0.64434
      9       3.7536     -0.00247
     10       4.2893     -0.00000
     11       4.7292     -0.00000
     12       5.1899     -0.00000
     13       6.2493     -0.00000
     14       7.2298     -0.00000
     15       7.5723     -0.00000
     16       7.9960     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0934      1.00000
      2      -4.2085      1.00000
      3      -2.8224      1.00000
      4      -0.9611      1.00000
      5       0.8233      1.00000
      6       1.2252      1.00000
      7       2.0729      1.00000
      8       3.2549      0.64434
      9       3.7536     -0.00247
     10       4.2893     -0.00000
     11       4.7292     -0.00000
     12       5.1899     -0.00000
     13       6.2493     -0.00000
     14       7.2298     -0.00000
     15       7.5723     -0.00000
     16       7.9960     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0934      1.00000
      2      -4.2085      1.00000
      3      -2.8224      1.00000
      4      -0.9611      1.00000
      5       0.8233      1.00000
      6       1.2252      1.00000
      7       2.0729      1.00000
      8       3.2549      0.64434
      9       3.7536     -0.00247
     10       4.2893     -0.00000
     11       4.7292     -0.00000
     12       5.1899     -0.00000
     13       6.2493     -0.00000
     14       7.2298     -0.00000
     15       7.5723     -0.00000
     16       7.9960     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0934      1.00000
      2      -4.2085      1.00000
      3      -2.8224      1.00000
      4      -0.9611      1.00000
      5       0.8233      1.00000
      6       1.2252      1.00000
      7       2.0729      1.00000
      8       3.2549      0.64434
      9       3.7536     -0.00247
     10       4.2893     -0.00000
     11       4.7292     -0.00000
     12       5.1899     -0.00000
     13       6.2493     -0.00000
     14       7.2298     -0.00000
     15       7.5723     -0.00000
     16       7.9960     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0934      1.00000
      2      -4.2085      1.00000
      3      -2.8224      1.00000
      4      -0.9611      1.00000
      5       0.8233      1.00000
      6       1.2252      1.00000
      7       2.0729      1.00000
      8       3.2549      0.64434
      9       3.7536     -0.00247
     10       4.2893     -0.00000
     11       4.7292     -0.00000
     12       5.1899     -0.00000
     13       6.2493     -0.00000
     14       7.2298     -0.00000
     15       7.5723     -0.00000
     16       7.9960     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.3817      1.00000
      2      -2.3408      1.00000
      3      -1.5006      1.00000
      4      -1.4965      1.00000
      5      -0.3788      1.00000
      6       0.0242      1.00000
      7       1.5553      1.00000
      8       2.2344      1.00000
      9       3.4192      0.05853
     10       3.6900     -0.00795
     11       4.4044     -0.00000
     12       5.1219     -0.00000
     13       6.0923     -0.00000
     14       6.6841     -0.00000
     15       6.9322     -0.00000
     16       7.6905     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3817      1.00000
      2      -2.3408      1.00000
      3      -1.5006      1.00000
      4      -1.4965      1.00000
      5      -0.3788      1.00000
      6       0.0242      1.00000
      7       1.5553      1.00000
      8       2.2344      1.00000
      9       3.4192      0.05853
     10       3.6900     -0.00795
     11       4.4044     -0.00000
     12       5.1219     -0.00000
     13       6.0923     -0.00000
     14       6.6841     -0.00000
     15       6.9322     -0.00000
     16       7.6905     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3817      1.00000
      2      -2.3408      1.00000
      3      -1.5006      1.00000
      4      -1.4965      1.00000
      5      -0.3788      1.00000
      6       0.0242      1.00000
      7       1.5553      1.00000
      8       2.2344      1.00000
      9       3.4192      0.05853
     10       3.6900     -0.00795
     11       4.4044     -0.00000
     12       5.1219     -0.00000
     13       6.0923     -0.00000
     14       6.6841     -0.00000
     15       6.9322     -0.00000
     16       7.6905     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6575      1.00000
      2      -1.7903      1.00000
      3      -0.4578      1.00000
      4       0.3198      1.00000
      5       0.3735      1.00000
      6       0.9543      1.00000
      7       1.1316      1.00000
      8       1.4326      1.00000
      9       2.5628      1.00000
     10       2.5862      1.00000
     11       4.4085     -0.00000
     12       4.4762     -0.00000
     13       5.0900     -0.00000
     14       6.4632     -0.00000
     15       6.9440     -0.00000
     16       6.9802     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.6575      1.00000
      2      -1.7903      1.00000
      3      -0.4578      1.00000
      4       0.3198      1.00000
      5       0.3735      1.00000
      6       0.9543      1.00000
      7       1.1316      1.00000
      8       1.4326      1.00000
      9       2.5628      1.00000
     10       2.5862      1.00000
     11       4.4085     -0.00000
     12       4.4762     -0.00000
     13       5.0900     -0.00000
     14       6.4632     -0.00000
     15       6.9440     -0.00000
     16       6.9802     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6575      1.00000
      2      -1.7903      1.00000
      3      -0.4578      1.00000
      4       0.3198      1.00000
      5       0.3735      1.00000
      6       0.9543      1.00000
      7       1.1316      1.00000
      8       1.4326      1.00000
      9       2.5628      1.00000
     10       2.5862      1.00000
     11       4.4085     -0.00000
     12       4.4762     -0.00000
     13       5.0900     -0.00000
     14       6.4632     -0.00000
     15       6.9440     -0.00000
     16       6.9802     -0.00000
 Fermi energy:         3.2891558290

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8305      1.00000
      2      -9.9444      1.00000
      3      -8.5646      1.00000
      4      -6.6922      1.00000
      5      -4.3463      1.00000
      6      -1.5525      1.00000
      7       1.5894      1.00000
      8       4.6050     -0.00000
      9       5.3737     -0.00000
     10       7.9082     -0.00000
     11       7.9677     -0.00000
     12      11.8829      0.00000
     13      12.1675      0.00000
     14      16.1242      0.00000
     15      16.1504      0.00000
     16      16.3512      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5300      1.00000
      2      -9.6436      1.00000
      3      -8.2625      1.00000
      4      -6.3875      1.00000
      5      -4.0349      1.00000
      6      -1.2483      1.00000
      7       1.8985      1.00000
      8       4.8688     -0.00000
      9       5.6251     -0.00000
     10       8.1498     -0.00000
     11       8.2053     -0.00000
     12      12.0307      0.00000
     13      12.2823      0.00000
     14      12.5161      0.00000
     15      13.2692      0.00000
     16      14.1752      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5300      1.00000
      2      -9.6436      1.00000
      3      -8.2625      1.00000
      4      -6.3875      1.00000
      5      -4.0349      1.00000
      6      -1.2483      1.00000
      7       1.8985      1.00000
      8       4.8688     -0.00000
      9       5.6251     -0.00000
     10       8.1498     -0.00000
     11       8.2053     -0.00000
     12      12.0307      0.00000
     13      12.2823      0.00000
     14      12.5161      0.00000
     15      13.2691      0.00000
     16      14.0745      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5300      1.00000
      2      -9.6436      1.00000
      3      -8.2625      1.00000
      4      -6.3875      1.00000
      5      -4.0349      1.00000
      6      -1.2483      1.00000
      7       1.8985      1.00000
      8       4.8688     -0.00000
      9       5.6251     -0.00000
     10       8.1498     -0.00000
     11       8.2053     -0.00000
     12      12.0307      0.00000
     13      12.2823      0.00000
     14      12.5161      0.00000
     15      13.2691      0.00000
     16      14.1445      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6281      1.00000
      2      -8.7409      1.00000
      3      -7.3560      1.00000
      4      -5.4738      1.00000
      5      -3.1038      1.00000
      6      -0.3396      1.00000
      7       2.7922      1.00123
      8       5.6112     -0.00000
      9       6.3636     -0.00000
     10       8.0492     -0.00000
     11       8.7653      0.00000
     12       8.8976      0.00000
     13       9.3373      0.00000
     14      10.0915      0.00000
     15      11.6143      0.00000
     16      12.4778      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6281      1.00000
      2      -8.7409      1.00000
      3      -7.3560      1.00000
      4      -5.4738      1.00000
      5      -3.1038      1.00000
      6      -0.3396      1.00000
      7       2.7922      1.00123
      8       5.6112     -0.00000
      9       6.3636     -0.00000
     10       8.0492     -0.00000
     11       8.7653      0.00000
     12       8.8976      0.00000
     13       9.3373      0.00000
     14      10.0915      0.00000
     15      11.6136      0.00000
     16      12.6944      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6281      1.00000
      2      -8.7409      1.00000
      3      -7.3560      1.00000
      4      -5.4738      1.00000
      5      -3.1038      1.00000
      6      -0.3396      1.00000
      7       2.7922      1.00123
      8       5.6112     -0.00000
      9       6.3636     -0.00000
     10       8.0492     -0.00000
     11       8.7653      0.00000
     12       8.8976      0.00000
     13       9.3373      0.00000
     14      10.0915      0.00000
     15      11.6136      0.00000
     16      12.4499      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1226      1.00000
      2      -7.2343      1.00000
      3      -5.8436      1.00000
      4      -3.9534      1.00000
      5      -1.5716      1.00000
      6       1.1276      1.00000
      7       3.5977     -0.02575
      8       4.4354     -0.00000
      9       5.0243     -0.00000
     10       6.1016     -0.00000
     11       7.0740     -0.00000
     12       7.6526     -0.00000
     13       7.8597     -0.00000
     14       9.7368      0.00000
     15      10.1244      0.00000
     16      10.3530      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1226      1.00000
      2      -7.2343      1.00000
      3      -5.8436      1.00000
      4      -3.9534      1.00000
      5      -1.5716      1.00000
      6       1.1276      1.00000
      7       3.5977     -0.02575
      8       4.4354     -0.00000
      9       5.0243     -0.00000
     10       6.1016     -0.00000
     11       7.0740     -0.00000
     12       7.6526     -0.00000
     13       7.8597     -0.00000
     14       9.7368      0.00000
     15      10.1244      0.00000
     16      10.3530      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1226      1.00000
      2      -7.2343      1.00000
      3      -5.8436      1.00000
      4      -3.9534      1.00000
      5      -1.5716      1.00000
      6       1.1276      1.00000
      7       3.5977     -0.02575
      8       4.4354     -0.00000
      9       5.0243     -0.00000
     10       6.1016     -0.00000
     11       7.0740     -0.00000
     12       7.6526     -0.00000
     13       7.8597     -0.00000
     14       9.7368      0.00000
     15      10.1244      0.00000
     16      10.3530      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0079      1.00000
      2      -5.1198      1.00000
      3      -3.7274      1.00000
      4      -1.8552      1.00000
      5      -0.0719      1.00000
      6       0.3571      1.00000
      7       1.2185      1.00000
      8       2.4811      1.00000
      9       3.4009      0.09997
     10       4.2450     -0.00000
     11       6.2119     -0.00000
     12       6.5477     -0.00000
     13       8.5907     -0.00000
     14       9.0244      0.00000
     15       9.3843      0.00000
     16      10.5729      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0079      1.00000
      2      -5.1198      1.00000
      3      -3.7274      1.00000
      4      -1.8552      1.00000
      5      -0.0719      1.00000
      6       0.3571      1.00000
      7       1.2185      1.00000
      8       2.4811      1.00000
      9       3.4009      0.09997
     10       4.2450     -0.00000
     11       6.2119     -0.00000
     12       6.5477     -0.00000
     13       8.5907     -0.00000
     14       9.0244      0.00000
     15       9.3843      0.00000
     16      10.6088      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0079      1.00000
      2      -5.1198      1.00000
      3      -3.7274      1.00000
      4      -1.8552      1.00000
      5      -0.0719      1.00000
      6       0.3571      1.00000
      7       1.2185      1.00000
      8       2.4811      1.00000
      9       3.4009      0.09997
     10       4.2450     -0.00000
     11       6.2119     -0.00000
     12       6.5477     -0.00000
     13       8.5907     -0.00000
     14       9.0244      0.00000
     15       9.3843      0.00000
     16      10.5644      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3000      1.00000
      2      -3.2629      1.00000
      3      -2.4212      1.00000
      4      -2.3962      1.00000
      5      -1.2632      1.00000
      6      -0.8595      1.00000
      7       0.6948      1.00000
      8       1.3966      1.00000
      9       3.3717      0.18192
     10       3.4777     -0.01801
     11       5.7132     -0.00000
     12       6.0348     -0.00000
     13       8.3537     -0.00000
     14       8.8461      0.00000
     15      10.3333      0.00000
     16      10.5852      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3000      1.00000
      2      -3.2629      1.00000
      3      -2.4212      1.00000
      4      -2.3962      1.00000
      5      -1.2632      1.00000
      6      -0.8595      1.00000
      7       0.6948      1.00000
      8       1.3966      1.00000
      9       3.3717      0.18192
     10       3.4777     -0.01800
     11       5.7132     -0.00000
     12       6.0348     -0.00000
     13       8.3537     -0.00000
     14       8.8461      0.00000
     15      10.3261      0.00000
     16      10.5656      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3000      1.00000
      2      -3.2629      1.00000
      3      -2.4212      1.00000
      4      -2.3962      1.00000
      5      -1.2632      1.00000
      6      -0.8595      1.00000
      7       0.6948      1.00000
      8       1.3966      1.00000
      9       3.3717      0.18192
     10       3.4777     -0.01800
     11       5.7132     -0.00000
     12       6.0348     -0.00000
     13       8.3537     -0.00000
     14       8.8461      0.00000
     15      10.3265      0.00000
     16      10.5654      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9288      1.00000
      2      -9.0418      1.00000
      3      -7.6582      1.00000
      4      -5.7783      1.00000
      5      -3.4135      1.00000
      6      -0.6415      1.00000
      7       2.5017      1.00000
      8       5.3808     -0.00000
      9       6.1232     -0.00000
     10       8.6012     -0.00000
     11       8.6194     -0.00000
     12      10.5371      0.00000
     13      10.5827      0.00000
     14      11.0572      0.00000
     15      11.2045      0.00000
     16      12.0732      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9288      1.00000
      2      -9.0418      1.00000
      3      -7.6582      1.00000
      4      -5.7783      1.00000
      5      -3.4135      1.00000
      6      -0.6415      1.00000
      7       2.5017      1.00000
      8       5.3808     -0.00000
      9       6.1232     -0.00000
     10       8.6012     -0.00000
     11       8.6194     -0.00000
     12      10.5371      0.00000
     13      10.5827      0.00000
     14      11.0572      0.00000
     15      11.2045      0.00000
     16      12.0700      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9288      1.00000
      2      -9.0418      1.00000
      3      -7.6582      1.00000
      4      -5.7783      1.00000
      5      -3.4135      1.00000
      6      -0.6415      1.00000
      7       2.5017      1.00000
      8       5.3808     -0.00000
      9       6.1232     -0.00000
     10       8.6012     -0.00000
     11       8.6194     -0.00000
     12      10.5371      0.00000
     13      10.5827      0.00000
     14      11.0572      0.00000
     15      11.2044      0.00000
     16      12.0852      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7250      1.00000
      2      -7.8371      1.00000
      3      -6.4488      1.00000
      4      -4.5608      1.00000
      5      -2.1797      1.00000
      6       0.5567      1.00000
      7       3.6121     -0.02244
      8       5.8805     -0.00000
      9       6.7099     -0.00000
     10       7.0669     -0.00000
     11       7.2008     -0.00000
     12       8.2477     -0.00000
     13       8.8446      0.00000
     14       9.4080      0.00000
     15       9.7817      0.00000
     16       9.9640      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7250      1.00000
      2      -7.8371      1.00000
      3      -6.4488      1.00000
      4      -4.5608      1.00000
      5      -2.1797      1.00000
      6       0.5567      1.00000
      7       3.6121     -0.02244
      8       5.8805     -0.00000
      9       6.7099     -0.00000
     10       7.0669     -0.00000
     11       7.2008     -0.00000
     12       8.2477     -0.00000
     13       8.8446      0.00000
     14       9.4081      0.00000
     15       9.7842      0.00000
     16       9.9652      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7250      1.00000
      2      -7.8371      1.00000
      3      -6.4488      1.00000
      4      -4.5608      1.00000
      5      -2.1797      1.00000
      6       0.5567      1.00000
      7       3.6121     -0.02244
      8       5.8805     -0.00000
      9       6.7099     -0.00000
     10       7.0669     -0.00000
     11       7.2008     -0.00000
     12       8.2477     -0.00000
     13       8.8445      0.00000
     14       9.4118      0.00000
     15       9.7829      0.00000
     16       9.9644      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7250      1.00000
      2      -7.8371      1.00000
      3      -6.4488      1.00000
      4      -4.5608      1.00000
      5      -2.1797      1.00000
      6       0.5567      1.00000
      7       3.6121     -0.02244
      8       5.8805     -0.00000
      9       6.7099     -0.00000
     10       7.0669     -0.00000
     11       7.2008     -0.00000
     12       8.2477     -0.00000
     13       8.8448      0.00000
     14       9.4092      0.00000
     15       9.7826      0.00000
     16       9.9689      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7250      1.00000
      2      -7.8371      1.00000
      3      -6.4488      1.00000
      4      -4.5608      1.00000
      5      -2.1797      1.00000
      6       0.5567      1.00000
      7       3.6121     -0.02244
      8       5.8805     -0.00000
      9       6.7099     -0.00000
     10       7.0669     -0.00000
     11       7.2008     -0.00000
     12       8.2477     -0.00000
     13       8.8446      0.00000
     14       9.4081      0.00000
     15       9.7790      0.00000
     16       9.9660      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7250      1.00000
      2      -7.8371      1.00000
      3      -6.4488      1.00000
      4      -4.5608      1.00000
      5      -2.1797      1.00000
      6       0.5567      1.00000
      7       3.6121     -0.02244
      8       5.8805     -0.00000
      9       6.7099     -0.00000
     10       7.0669     -0.00000
     11       7.2008     -0.00000
     12       8.2477     -0.00000
     13       8.8445      0.00000
     14       9.4082      0.00000
     15       9.7886      0.00000
     16       9.9645      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9144      1.00000
      2      -6.0260      1.00000
      3      -4.6332      1.00000
      4      -2.7437      1.00000
      5      -0.3909      1.00000
      6       1.8540      1.00000
      7       2.4848      1.00000
      8       3.2437      0.68780
      9       4.4507     -0.00000
     10       5.4683     -0.00000
     11       6.1630     -0.00000
     12       7.5047     -0.00000
     13       8.0876     -0.00000
     14       8.3945     -0.00000
     15       8.6948     -0.00000
     16       8.9248      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9144      1.00000
      2      -6.0260      1.00000
      3      -4.6332      1.00000
      4      -2.7437      1.00000
      5      -0.3909      1.00000
      6       1.8540      1.00000
      7       2.4848      1.00000
      8       3.2437      0.68781
      9       4.4507     -0.00000
     10       5.4683     -0.00000
     11       6.1630     -0.00000
     12       7.5047     -0.00000
     13       8.0876     -0.00000
     14       8.3945     -0.00000
     15       8.6948     -0.00000
     16       8.9248      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9144      1.00000
      2      -6.0260      1.00000
      3      -4.6332      1.00000
      4      -2.7437      1.00000
      5      -0.3909      1.00000
      6       1.8540      1.00000
      7       2.4848      1.00000
      8       3.2437      0.68781
      9       4.4507     -0.00000
     10       5.4683     -0.00000
     11       6.1630     -0.00000
     12       7.5047     -0.00000
     13       8.0876     -0.00000
     14       8.3945     -0.00000
     15       8.6948     -0.00000
     16       8.9249      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9144      1.00000
      2      -6.0260      1.00000
      3      -4.6332      1.00000
      4      -2.7437      1.00000
      5      -0.3909      1.00000
      6       1.8540      1.00000
      7       2.4848      1.00000
      8       3.2437      0.68780
      9       4.4507     -0.00000
     10       5.4683     -0.00000
     11       6.1630     -0.00000
     12       7.5047     -0.00000
     13       8.0876     -0.00000
     14       8.3945     -0.00000
     15       8.6948     -0.00000
     16       8.9249      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9144      1.00000
      2      -6.0260      1.00000
      3      -4.6332      1.00000
      4      -2.7437      1.00000
      5      -0.3909      1.00000
      6       1.8540      1.00000
      7       2.4848      1.00000
      8       3.2437      0.68781
      9       4.4507     -0.00000
     10       5.4683     -0.00000
     11       6.1630     -0.00000
     12       7.5047     -0.00000
     13       8.0876     -0.00000
     14       8.3945     -0.00000
     15       8.6948     -0.00000
     16       8.9249      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9144      1.00000
      2      -6.0260      1.00000
      3      -4.6332      1.00000
      4      -2.7437      1.00000
      5      -0.3909      1.00000
      6       1.8540      1.00000
      7       2.4848      1.00000
      8       3.2437      0.68781
      9       4.4507     -0.00000
     10       5.4683     -0.00000
     11       6.1630     -0.00000
     12       7.5047     -0.00000
     13       8.0876     -0.00000
     14       8.3945     -0.00000
     15       8.6948     -0.00000
     16       8.9249      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4905      1.00000
      2      -3.6075      1.00000
      3      -2.2314      1.00000
      4      -1.4712      1.00000
      5      -0.7339      1.00000
      6      -0.3299      1.00000
      7       0.9101      1.00000
      8       2.2850      1.00000
      9       2.8667      1.00543
     10       4.7175     -0.00000
     11       5.0658     -0.00000
     12       6.9533     -0.00000
     13       7.4639     -0.00000
     14       7.7805     -0.00000
     15       8.4204     -0.00000
     16       9.3418      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4905      1.00000
      2      -3.6075      1.00000
      3      -2.2314      1.00000
      4      -1.4712      1.00000
      5      -0.7339      1.00000
      6      -0.3299      1.00000
      7       0.9101      1.00000
      8       2.2850      1.00000
      9       2.8667      1.00543
     10       4.7175     -0.00000
     11       5.0658     -0.00000
     12       6.9533     -0.00000
     13       7.4639     -0.00000
     14       7.7805     -0.00000
     15       8.4204     -0.00000
     16       9.3454      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4905      1.00000
      2      -3.6075      1.00000
      3      -2.2314      1.00000
      4      -1.4712      1.00000
      5      -0.7339      1.00000
      6      -0.3299      1.00000
      7       0.9101      1.00000
      8       2.2850      1.00000
      9       2.8667      1.00543
     10       4.7175     -0.00000
     11       5.0658     -0.00000
     12       6.9533     -0.00000
     13       7.4639     -0.00000
     14       7.7805     -0.00000
     15       8.4204     -0.00000
     16       9.3452      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4905      1.00000
      2      -3.6075      1.00000
      3      -2.2314      1.00000
      4      -1.4712      1.00000
      5      -0.7339      1.00000
      6      -0.3299      1.00000
      7       0.9101      1.00000
      8       2.2850      1.00000
      9       2.8667      1.00543
     10       4.7175     -0.00000
     11       5.0658     -0.00000
     12       6.9533     -0.00000
     13       7.4639     -0.00000
     14       7.7805     -0.00000
     15       8.4204     -0.00000
     16       9.3405      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4905      1.00000
      2      -3.6075      1.00000
      3      -2.2314      1.00000
      4      -1.4712      1.00000
      5      -0.7339      1.00000
      6      -0.3299      1.00000
      7       0.9101      1.00000
      8       2.2850      1.00000
      9       2.8667      1.00543
     10       4.7175     -0.00000
     11       5.0658     -0.00000
     12       6.9533     -0.00000
     13       7.4639     -0.00000
     14       7.7805     -0.00000
     15       8.4204     -0.00000
     16       9.3405      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4905      1.00000
      2      -3.6075      1.00000
      3      -2.2314      1.00000
      4      -1.4712      1.00000
      5      -0.7339      1.00000
      6      -0.3299      1.00000
      7       0.9101      1.00000
      8       2.2850      1.00000
      9       2.8667      1.00543
     10       4.7175     -0.00000
     11       5.0658     -0.00000
     12       6.9533     -0.00000
     13       7.4639     -0.00000
     14       7.7805     -0.00000
     15       8.4204     -0.00000
     16       9.3419      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2159      1.00000
      2      -6.3276      1.00000
      3      -4.9356      1.00000
      4      -3.0438      1.00000
      5      -0.6690      1.00000
      6       1.9790      1.00000
      7       4.3008     -0.00000
      8       4.7367     -0.00000
      9       5.3139     -0.00000
     10       5.5981     -0.00000
     11       6.0840     -0.00000
     12       6.6157     -0.00000
     13       7.1410     -0.00000
     14       7.8337     -0.00000
     15       8.3994     -0.00000
     16       8.7403     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2159      1.00000
      2      -6.3276      1.00000
      3      -4.9356      1.00000
      4      -3.0438      1.00000
      5      -0.6690      1.00000
      6       1.9790      1.00000
      7       4.3008     -0.00000
      8       4.7367     -0.00000
      9       5.3139     -0.00000
     10       5.5981     -0.00000
     11       6.0840     -0.00000
     12       6.6157     -0.00000
     13       7.1410     -0.00000
     14       7.8337     -0.00000
     15       8.3991     -0.00000
     16       8.7013     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2159      1.00000
      2      -6.3276      1.00000
      3      -4.9356      1.00000
      4      -3.0438      1.00000
      5      -0.6690      1.00000
      6       1.9790      1.00000
      7       4.3008     -0.00000
      8       4.7367     -0.00000
      9       5.3139     -0.00000
     10       5.5981     -0.00000
     11       6.0840     -0.00000
     12       6.6157     -0.00000
     13       7.1410     -0.00000
     14       7.8337     -0.00000
     15       8.3991     -0.00000
     16       8.7780      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0935      1.00000
      2      -4.2085      1.00000
      3      -2.8224      1.00000
      4      -0.9611      1.00000
      5       0.8233      1.00000
      6       1.2252      1.00000
      7       2.0729      1.00000
      8       3.2549      0.64435
      9       3.7536     -0.00247
     10       4.2893     -0.00000
     11       4.7291     -0.00000
     12       5.1899     -0.00000
     13       6.2493     -0.00000
     14       7.2298     -0.00000
     15       7.5723     -0.00000
     16       7.9960     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0935      1.00000
      2      -4.2085      1.00000
      3      -2.8224      1.00000
      4      -0.9611      1.00000
      5       0.8233      1.00000
      6       1.2252      1.00000
      7       2.0729      1.00000
      8       3.2548      0.64436
      9       3.7536     -0.00247
     10       4.2893     -0.00000
     11       4.7291     -0.00000
     12       5.1899     -0.00000
     13       6.2493     -0.00000
     14       7.2298     -0.00000
     15       7.5723     -0.00000
     16       7.9960     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0935      1.00000
      2      -4.2085      1.00000
      3      -2.8224      1.00000
      4      -0.9611      1.00000
      5       0.8233      1.00000
      6       1.2252      1.00000
      7       2.0729      1.00000
      8       3.2549      0.64435
      9       3.7536     -0.00247
     10       4.2893     -0.00000
     11       4.7291     -0.00000
     12       5.1899     -0.00000
     13       6.2493     -0.00000
     14       7.2298     -0.00000
     15       7.5723     -0.00000
     16       7.9960     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0935      1.00000
      2      -4.2085      1.00000
      3      -2.8224      1.00000
      4      -0.9611      1.00000
      5       0.8233      1.00000
      6       1.2252      1.00000
      7       2.0729      1.00000
      8       3.2549      0.64435
      9       3.7536     -0.00247
     10       4.2893     -0.00000
     11       4.7291     -0.00000
     12       5.1899     -0.00000
     13       6.2493     -0.00000
     14       7.2298     -0.00000
     15       7.5723     -0.00000
     16       7.9960     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0935      1.00000
      2      -4.2085      1.00000
      3      -2.8224      1.00000
      4      -0.9611      1.00000
      5       0.8233      1.00000
      6       1.2252      1.00000
      7       2.0729      1.00000
      8       3.2549      0.64435
      9       3.7536     -0.00247
     10       4.2893     -0.00000
     11       4.7291     -0.00000
     12       5.1899     -0.00000
     13       6.2493     -0.00000
     14       7.2298     -0.00000
     15       7.5723     -0.00000
     16       7.9960     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0935      1.00000
      2      -4.2085      1.00000
      3      -2.8224      1.00000
      4      -0.9611      1.00000
      5       0.8233      1.00000
      6       1.2252      1.00000
      7       2.0729      1.00000
      8       3.2548      0.64436
      9       3.7536     -0.00247
     10       4.2893     -0.00000
     11       4.7291     -0.00000
     12       5.1899     -0.00000
     13       6.2493     -0.00000
     14       7.2298     -0.00000
     15       7.5723     -0.00000
     16       7.9960     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.3817      1.00000
      2      -2.3408      1.00000
      3      -1.5006      1.00000
      4      -1.4965      1.00000
      5      -0.3788      1.00000
      6       0.0242      1.00000
      7       1.5553      1.00000
      8       2.2344      1.00000
      9       3.4192      0.05853
     10       3.6900     -0.00795
     11       4.4044     -0.00000
     12       5.1219     -0.00000
     13       6.0923     -0.00000
     14       6.6841     -0.00000
     15       6.9322     -0.00000
     16       7.6905     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3817      1.00000
      2      -2.3408      1.00000
      3      -1.5006      1.00000
      4      -1.4965      1.00000
      5      -0.3788      1.00000
      6       0.0242      1.00000
      7       1.5553      1.00000
      8       2.2344      1.00000
      9       3.4192      0.05853
     10       3.6900     -0.00795
     11       4.4044     -0.00000
     12       5.1219     -0.00000
     13       6.0923     -0.00000
     14       6.6841     -0.00000
     15       6.9322     -0.00000
     16       7.6905     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3817      1.00000
      2      -2.3408      1.00000
      3      -1.5006      1.00000
      4      -1.4965      1.00000
      5      -0.3788      1.00000
      6       0.0242      1.00000
      7       1.5553      1.00000
      8       2.2344      1.00000
      9       3.4192      0.05853
     10       3.6900     -0.00795
     11       4.4044     -0.00000
     12       5.1219     -0.00000
     13       6.0923     -0.00000
     14       6.6841     -0.00000
     15       6.9322     -0.00000
     16       7.6905     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6575      1.00000
      2      -1.7903      1.00000
      3      -0.4578      1.00000
      4       0.3197      1.00000
      5       0.3735      1.00000
      6       0.9543      1.00000
      7       1.1316      1.00000
      8       1.4326      1.00000
      9       2.5628      1.00000
     10       2.5862      1.00000
     11       4.4085     -0.00000
     12       4.4762     -0.00000
     13       5.0900     -0.00000
     14       6.4632     -0.00000
     15       6.9439     -0.00000
     16       6.9802     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.6575      1.00000
      2      -1.7903      1.00000
      3      -0.4578      1.00000
      4       0.3197      1.00000
      5       0.3735      1.00000
      6       0.9543      1.00000
      7       1.1316      1.00000
      8       1.4326      1.00000
      9       2.5628      1.00000
     10       2.5862      1.00000
     11       4.4085     -0.00000
     12       4.4762     -0.00000
     13       5.0900     -0.00000
     14       6.4632     -0.00000
     15       6.9439     -0.00000
     16       6.9802     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6575      1.00000
      2      -1.7903      1.00000
      3      -0.4578      1.00000
      4       0.3197      1.00000
      5       0.3735      1.00000
      6       0.9543      1.00000
      7       1.1316      1.00000
      8       1.4326      1.00000
      9       2.5628      1.00000
     10       2.5862      1.00000
     11       4.4085     -0.00000
     12       4.4762     -0.00000
     13       5.0900     -0.00000
     14       6.4632     -0.00000
     15       6.9439     -0.00000
     16       6.9802     -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
  8.062  13.762   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.762  23.486   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.470  -0.000  -0.000  15.768  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.062  13.762   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.762  23.486   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.470  -0.000  -0.000  15.768  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.764 -62.888   0.000  -0.070  -0.000  -0.000  -0.024   0.000
-62.888  33.584  -0.000   0.028   0.000   0.000   0.014  -0.000
  0.000  -0.000   2.103  -0.000  -0.000  -0.326   0.000   0.000
 -0.070   0.028  -0.000   1.631  -0.000   0.000  -0.251   0.000
 -0.000   0.000  -0.000  -0.000   2.103   0.000   0.000  -0.326
 -0.000   0.000  -0.326   0.000   0.000   0.051  -0.000  -0.000
 -0.024   0.014   0.000  -0.251   0.000  -0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.326  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    201.9340: real time    203.3599
    FORNL :  cpu time      0.4518: real time      0.4568
    FORCOR:  cpu time      1.9611: real time      1.9724
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.773E-07 -.208E-07 0.181E+03   0.437E-13 0.275E-13 -.180E+03   -.168E-06 -.497E-07 -.125E+01
   -.224E-06 -.103E-06 0.892E+02   -.551E-14 -.236E-14 -.894E+02   -.179E-06 0.253E-06 0.327E+00
   -.183E-05 0.145E-05 -.531E+00   -.130E-12 -.742E-13 0.533E+00   0.253E-05 -.180E-05 0.127E-01
   -.565E-07 0.306E-06 -.902E+02   0.121E-12 0.787E-13 0.903E+02   -.193E-06 -.375E-06 -.129E+00
   0.147E-05 -.114E-05 -.179E+03   -.393E-13 -.266E-13 0.178E+03   -.121E-05 0.128E-05 0.106E+01
 -----------------------------------------------------------------------------------------------
   -.115E-06 0.887E-06 -.134E-01   -.971E-14 0.313E-14 -.568E-13   0.777E-06 -.688E-06 0.223E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000      0.000000     -0.117592
      0.00000      0.00000      2.33311        -0.000001      0.000000      0.106826
      1.42873      0.82488      4.69081         0.000000     -0.000000      0.011881
      2.85746      1.64976      7.04935        -0.000000      0.000000      0.004273
      0.00000      0.00000      9.42568         0.000000      0.000000     -0.005387
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000      0.009861


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89907863 eV

  energy  without entropy=      -13.89018344  energy(sigma->0) =      -13.89611357
 
 d Force = 0.3028869E-05[ 0.331E-05, 0.274E-05]  d Energy = 0.9968484E-05-0.694E-05
 d Force = 0.4011777E-01[ 0.401E-01, 0.401E-01]  d Ewald  = 0.4011777E-01-0.124E-10


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


    POTLOK:  cpu time      1.9529: real time      1.9643


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.909E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1092
 eigenvalue spectrum of G is  0.1092


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


    WAVPRE:  cpu time      1.2102: real time      1.2551
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0705: real time      0.0709
    POTLOK:  cpu time      1.9507: real time      1.9625
    EDDIAG:  cpu time    278.1957: real time    280.5362
    CHARGE:  cpu time      0.2017: real time      0.2033
 writing wavefunctions
     LOOP+:  cpu time   2723.6058: real time   2746.4201


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


    POTLOK:  cpu time      0.7564: real time      0.7623
    SETDIJ:  cpu time      1.2364: real time      1.2420
    TRIAL :  cpu time    277.6306: real time    280.0004
    CORREC:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.2021: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    279.8362: real time    282.2200

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1572687E-03  (-0.6113470E-03)
 number of electron      15.0000000 magnetization      -0.0000030
 augmentation part       -0.0029438 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.26965098
  -Hartree energ DENC   =      -683.65098268
  -exchange      EXHF   =        33.18183201
  -V(xc)+E(xc)   XCENC  =       -83.57421670
  PAW double counting   =    103143.38757986  -103042.43116434
  entropy T*S    EENTRO =        -0.00889066
  eigenvalues    EBANDS =       -34.65410318
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89891843 eV

  energy without entropy =      -13.89002778  energy(sigma->0) =      -13.89595488
  exchange ACFDT corr.  =        -0.00869543  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7211: real time      0.7269
    SETDIJ:  cpu time      1.2358: real time      1.2415
    TRIAL :  cpu time    277.9723: real time    280.3436
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2018: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    280.1345: real time    282.5192

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2991450E-04  (-0.2159102E-03)
 number of electron      15.0000000 magnetization      -0.0000030
 augmentation part       -0.0029407 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.26965098
  -Hartree energ DENC   =      -683.71098042
  -exchange      EXHF   =        33.18197117
  -V(xc)+E(xc)   XCENC  =       -83.57416198
  PAW double counting   =    103147.42398044  -103046.46754093
  entropy T*S    EENTRO =        -0.00890249
  eigenvalues    EBANDS =       -34.59436120
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89894835 eV

  energy without entropy =      -13.89004586  energy(sigma->0) =      -13.89598085
  exchange ACFDT corr.  =        -0.00869293  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7216: real time      0.7275
    SETDIJ:  cpu time      1.2355: real time      1.2410
    TRIAL :  cpu time    277.5540: real time    279.9312
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2015: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    279.7161: real time    282.1068

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1265305E-03  (-0.3827222E-04)
 number of electron      15.0000000 magnetization      -0.0000030
 augmentation part       -0.0029382 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.26965098
  -Hartree energ DENC   =      -683.74533372
  -exchange      EXHF   =        33.18206992
  -V(xc)+E(xc)   XCENC  =       -83.57412204
  PAW double counting   =    103151.81893807  -103050.86250740
  entropy T*S    EENTRO =        -0.00890491
  eigenvalues    EBANDS =       -34.56025245
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89907488 eV

  energy without entropy =      -13.89016997  energy(sigma->0) =      -13.89610658
  exchange ACFDT corr.  =        -0.00870222  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7279
    SETDIJ:  cpu time      1.2369: real time      1.2423
    TRIAL :  cpu time    277.6625: real time    280.0320
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2018: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    279.8269: real time    282.2090

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3983523E-04  (-0.1117663E-03)
 number of electron      15.0000000 magnetization      -0.0000030
 augmentation part       -0.0029362 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.26965098
  -Hartree energ DENC   =      -683.72010630
  -exchange      EXHF   =        33.18202539
  -V(xc)+E(xc)   XCENC  =       -83.57413968
  PAW double counting   =    103157.00193615  -103056.04551346
  entropy T*S    EENTRO =        -0.00889410
  eigenvalues    EBANDS =       -34.58536746
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89903504 eV

  energy without entropy =      -13.89014094  energy(sigma->0) =      -13.89607034
  exchange ACFDT corr.  =        -0.00870260  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7279
    SETDIJ:  cpu time      1.2361: real time      1.2417
    TRIAL :  cpu time    277.4302: real time    279.7877
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2011: real time      0.2027
    --------------------------------------------
      LOOP:  cpu time    279.5928: real time    281.9634

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4285043E-04  ( 0.3833285E-05)
 number of electron      15.0000000 magnetization      -0.0000030
 augmentation part       -0.0029336 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.26965098
  -Hartree energ DENC   =      -683.68929888
  -exchange      EXHF   =        33.18195600
  -V(xc)+E(xc)   XCENC  =       -83.57416777
  PAW double counting   =    103162.77688278  -103061.82045397
  entropy T*S    EENTRO =        -0.00889449
  eigenvalues    EBANDS =       -34.61613719
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89907790 eV

  energy without entropy =      -13.89018341  energy(sigma->0) =      -13.89611307
  exchange ACFDT corr.  =        -0.00869399  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7213: real time      0.7271
    SETDIJ:  cpu time      1.2342: real time      1.2395
    TRIAL :  cpu time    277.6665: real time    280.0311
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2016: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    279.8269: real time    282.2043

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5849841E-05  (-0.2842504E-04)
 number of electron      15.0000000 magnetization      -0.0000030
 augmentation part       -0.0029308 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.26965098
  -Hartree energ DENC   =      -683.69827780
  -exchange      EXHF   =        33.18197758
  -V(xc)+E(xc)   XCENC  =       -83.57415867
  PAW double counting   =    103167.79190300  -103066.83547869
  entropy T*S    EENTRO =        -0.00890105
  eigenvalues    EBANDS =       -34.60717820
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89907205 eV

  energy without entropy =      -13.89017099  energy(sigma->0) =      -13.89610503
  exchange ACFDT corr.  =        -0.00869462  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7212: real time      0.7270
    SETDIJ:  cpu time      1.2363: real time      1.2417
    TRIAL :  cpu time    277.6630: real time    280.0186
    CORREC:  cpu time      0.0029: real time      0.0030
    EDDIAG:  cpu time    277.8357: real time    280.1609
    CHARGE:  cpu time      0.2019: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    557.6616: real time    562.3557

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4821675E-05  (-0.4540880E-05)
 number of electron      15.0000000 magnetization      -0.0000030
 augmentation part       -0.0029286 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.26965098
  -Hartree energ DENC   =      -683.71804499
  -exchange      EXHF   =        33.18201526
  -V(xc)+E(xc)   XCENC  =       -83.57414053
  PAW double counting   =    103172.25181758  -103071.29539405
  entropy T*S    EENTRO =        -0.00890010
  eigenvalues    EBANDS =       -34.58747121
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89907687 eV

  energy without entropy =      -13.89017676  energy(sigma->0) =      -13.89611017
  exchange ACFDT corr.  =        -0.00869985  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9917


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7254       2 -69.7815       3 -69.8777       4 -69.7884       5 -69.7550
 
 
 
 E-fermi :   3.2892     XC(G=0):  -5.1258     alpha+bet : -8.9779

 Fermi energy:         3.2891589629

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8287      1.00000
      2      -9.9445      1.00000
      3      -8.5651      1.00000
      4      -6.6923      1.00000
      5      -4.3460      1.00000
      6      -1.5523      1.00000
      7       1.5893      1.00000
      8       4.6049     -0.00000
      9       5.3735     -0.00000
     10       7.9082     -0.00000
     11       7.9675     -0.00000
     12      11.8829      0.00000
     13      12.1674      0.00000
     14      16.1284      0.00000
     15      16.1595      0.00000
     16      16.2167      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5282      1.00000
      2      -9.6437      1.00000
      3      -8.2630      1.00000
      4      -6.3876      1.00000
      5      -4.0345      1.00000
      6      -1.2481      1.00000
      7       1.8984      1.00000
      8       4.8686     -0.00000
      9       5.6248     -0.00000
     10       8.1498     -0.00000
     11       8.2050     -0.00000
     12      12.0310      0.00000
     13      12.2825      0.00000
     14      12.5173      0.00000
     15      13.2692      0.00000
     16      14.0941      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5282      1.00000
      2      -9.6437      1.00000
      3      -8.2630      1.00000
      4      -6.3876      1.00000
      5      -4.0345      1.00000
      6      -1.2481      1.00000
      7       1.8984      1.00000
      8       4.8686     -0.00000
      9       5.6248     -0.00000
     10       8.1498     -0.00000
     11       8.2050     -0.00000
     12      12.0310      0.00000
     13      12.2825      0.00000
     14      12.5173      0.00000
     15      13.2694      0.00000
     16      14.0766      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5282      1.00000
      2      -9.6437      1.00000
      3      -8.2630      1.00000
      4      -6.3876      1.00000
      5      -4.0345      1.00000
      6      -1.2481      1.00000
      7       1.8984      1.00000
      8       4.8686     -0.00000
      9       5.6248     -0.00000
     10       8.1498     -0.00000
     11       8.2050     -0.00000
     12      12.0310      0.00000
     13      12.2825      0.00000
     14      12.5173      0.00000
     15      13.2693      0.00000
     16      14.1063      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6262      1.00000
      2      -8.7410      1.00000
      3      -7.3564      1.00000
      4      -5.4739      1.00000
      5      -3.1034      1.00000
      6      -0.3393      1.00000
      7       2.7921      1.00123
      8       5.6111     -0.00000
      9       6.3634     -0.00000
     10       8.0507     -0.00000
     11       8.7655      0.00000
     12       8.8974      0.00000
     13       9.3375      0.00000
     14      10.0909      0.00000
     15      11.6135      0.00000
     16      12.4574      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6262      1.00000
      2      -8.7410      1.00000
      3      -7.3564      1.00000
      4      -5.4739      1.00000
      5      -3.1034      1.00000
      6      -0.3393      1.00000
      7       2.7921      1.00123
      8       5.6111     -0.00000
      9       6.3634     -0.00000
     10       8.0507     -0.00000
     11       8.7655      0.00000
     12       8.8974      0.00000
     13       9.3375      0.00000
     14      10.0909      0.00000
     15      11.6135      0.00000
     16      12.5969      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6262      1.00000
      2      -8.7410      1.00000
      3      -7.3564      1.00000
      4      -5.4739      1.00000
      5      -3.1034      1.00000
      6      -0.3393      1.00000
      7       2.7921      1.00123
      8       5.6111     -0.00000
      9       6.3634     -0.00000
     10       8.0507     -0.00000
     11       8.7655      0.00000
     12       8.8974      0.00000
     13       9.3375      0.00000
     14      10.0909      0.00000
     15      11.6135      0.00000
     16      12.6960      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1207      1.00000
      2      -7.2344      1.00000
      3      -5.8441      1.00000
      4      -3.9535      1.00000
      5      -1.5713      1.00000
      6       1.1279      1.00000
      7       3.5987     -0.02575
      8       4.4363     -0.00000
      9       5.0240     -0.00000
     10       6.1012     -0.00000
     11       7.0738     -0.00000
     12       7.6524     -0.00000
     13       7.8596     -0.00000
     14       9.7372      0.00000
     15      10.1243      0.00000
     16      10.3529      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1207      1.00000
      2      -7.2344      1.00000
      3      -5.8441      1.00000
      4      -3.9535      1.00000
      5      -1.5713      1.00000
      6       1.1279      1.00000
      7       3.5987     -0.02575
      8       4.4363     -0.00000
      9       5.0240     -0.00000
     10       6.1012     -0.00000
     11       7.0738     -0.00000
     12       7.6524     -0.00000
     13       7.8596     -0.00000
     14       9.7372      0.00000
     15      10.1243      0.00000
     16      10.3529      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1207      1.00000
      2      -7.2344      1.00000
      3      -5.8441      1.00000
      4      -3.9535      1.00000
      5      -1.5713      1.00000
      6       1.1279      1.00000
      7       3.5987     -0.02575
      8       4.4363     -0.00000
      9       5.0240     -0.00000
     10       6.1012     -0.00000
     11       7.0738     -0.00000
     12       7.6524     -0.00000
     13       7.8596     -0.00000
     14       9.7372      0.00000
     15      10.1243      0.00000
     16      10.3529      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0060      1.00000
      2      -5.1199      1.00000
      3      -3.7279      1.00000
      4      -1.8553      1.00000
      5      -0.0700      1.00000
      6       0.3571      1.00000
      7       1.2185      1.00000
      8       2.4808      1.00000
      9       3.4010      0.10004
     10       4.2450     -0.00000
     11       6.2118     -0.00000
     12       6.5480     -0.00000
     13       8.5909     -0.00000
     14       9.0244      0.00000
     15       9.3840      0.00000
     16      10.6078      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0060      1.00000
      2      -5.1199      1.00000
      3      -3.7279      1.00000
      4      -1.8553      1.00000
      5      -0.0700      1.00000
      6       0.3571      1.00000
      7       1.2185      1.00000
      8       2.4808      1.00000
      9       3.4010      0.10004
     10       4.2450     -0.00000
     11       6.2118     -0.00000
     12       6.5480     -0.00000
     13       8.5909     -0.00000
     14       9.0244      0.00000
     15       9.3840      0.00000
     16      10.6100      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0060      1.00000
      2      -5.1199      1.00000
      3      -3.7279      1.00000
      4      -1.8553      1.00000
      5      -0.0700      1.00000
      6       0.3571      1.00000
      7       1.2185      1.00000
      8       2.4808      1.00000
      9       3.4010      0.10004
     10       4.2450     -0.00000
     11       6.2118     -0.00000
     12       6.5480     -0.00000
     13       8.5909     -0.00000
     14       9.0244      0.00000
     15       9.3840      0.00000
     16      10.5915      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2978      1.00000
      2      -3.2613      1.00000
      3      -2.4210      1.00000
      4      -2.3965      1.00000
      5      -1.2639      1.00000
      6      -0.8599      1.00000
      7       0.6946      1.00000
      8       1.3966      1.00000
      9       3.3718      0.18206
     10       3.4783     -0.01798
     11       5.7134     -0.00000
     12       6.0352     -0.00000
     13       8.3536     -0.00000
     14       8.8461      0.00000
     15      10.3925      0.00000
     16      10.5819      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2978      1.00000
      2      -3.2613      1.00000
      3      -2.4210      1.00000
      4      -2.3965      1.00000
      5      -1.2639      1.00000
      6      -0.8599      1.00000
      7       0.6946      1.00000
      8       1.3966      1.00000
      9       3.3718      0.18206
     10       3.4783     -0.01798
     11       5.7134     -0.00000
     12       6.0352     -0.00000
     13       8.3536     -0.00000
     14       8.8461      0.00000
     15      10.3279      0.00000
     16      10.5660      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2978      1.00000
      2      -3.2613      1.00000
      3      -2.4210      1.00000
      4      -2.3965      1.00000
      5      -1.2639      1.00000
      6      -0.8599      1.00000
      7       0.6946      1.00000
      8       1.3966      1.00000
      9       3.3718      0.18206
     10       3.4783     -0.01798
     11       5.7134     -0.00000
     12       6.0352     -0.00000
     13       8.3536     -0.00000
     14       8.8461      0.00000
     15      10.3280      0.00000
     16      10.5671      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9269      1.00000
      2      -9.0419      1.00000
      3      -7.6587      1.00000
      4      -5.7784      1.00000
      5      -3.4132      1.00000
      6      -0.6413      1.00000
      7       2.5015      1.00000
      8       5.3807     -0.00000
      9       6.1229     -0.00000
     10       8.6014     -0.00000
     11       8.6191     -0.00000
     12      10.5392      0.00000
     13      10.5848      0.00000
     14      11.0563      0.00000
     15      11.2051      0.00000
     16      12.0692      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9269      1.00000
      2      -9.0419      1.00000
      3      -7.6587      1.00000
      4      -5.7784      1.00000
      5      -3.4132      1.00000
      6      -0.6413      1.00000
      7       2.5015      1.00000
      8       5.3807     -0.00000
      9       6.1229     -0.00000
     10       8.6014     -0.00000
     11       8.6191     -0.00000
     12      10.5392      0.00000
     13      10.5848      0.00000
     14      11.0563      0.00000
     15      11.2050      0.00000
     16      12.0804      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9269      1.00000
      2      -9.0419      1.00000
      3      -7.6587      1.00000
      4      -5.7784      1.00000
      5      -3.4132      1.00000
      6      -0.6413      1.00000
      7       2.5015      1.00000
      8       5.3807     -0.00000
      9       6.1229     -0.00000
     10       8.6014     -0.00000
     11       8.6191     -0.00000
     12      10.5392      0.00000
     13      10.5848      0.00000
     14      11.0563      0.00000
     15      11.2050      0.00000
     16      12.0703      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7231      1.00000
      2      -7.8372      1.00000
      3      -6.4492      1.00000
      4      -4.5609      1.00000
      5      -2.1793      1.00000
      6       0.5569      1.00000
      7       3.6121     -0.02245
      8       5.8816     -0.00000
      9       6.7104     -0.00000
     10       7.0673     -0.00000
     11       7.2003     -0.00000
     12       8.2472     -0.00000
     13       8.8464      0.00000
     14       9.4095      0.00000
     15       9.7826      0.00000
     16       9.9706      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7231      1.00000
      2      -7.8372      1.00000
      3      -6.4492      1.00000
      4      -4.5609      1.00000
      5      -2.1793      1.00000
      6       0.5569      1.00000
      7       3.6121     -0.02245
      8       5.8816     -0.00000
      9       6.7104     -0.00000
     10       7.0673     -0.00000
     11       7.2003     -0.00000
     12       8.2472     -0.00000
     13       8.8464      0.00000
     14       9.4087      0.00000
     15       9.7788      0.00000
     16       9.9694      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7231      1.00000
      2      -7.8372      1.00000
      3      -6.4492      1.00000
      4      -4.5609      1.00000
      5      -2.1793      1.00000
      6       0.5569      1.00000
      7       3.6121     -0.02245
      8       5.8816     -0.00000
      9       6.7104     -0.00000
     10       7.0673     -0.00000
     11       7.2003     -0.00000
     12       8.2472     -0.00000
     13       8.8464      0.00000
     14       9.4101      0.00000
     15       9.7815      0.00000
     16       9.9608      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7231      1.00000
      2      -7.8372      1.00000
      3      -6.4492      1.00000
      4      -4.5609      1.00000
      5      -2.1793      1.00000
      6       0.5569      1.00000
      7       3.6121     -0.02245
      8       5.8816     -0.00000
      9       6.7104     -0.00000
     10       7.0673     -0.00000
     11       7.2003     -0.00000
     12       8.2472     -0.00000
     13       8.8464      0.00000
     14       9.4081      0.00000
     15       9.7804      0.00000
     16       9.9675      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7231      1.00000
      2      -7.8372      1.00000
      3      -6.4492      1.00000
      4      -4.5609      1.00000
      5      -2.1793      1.00000
      6       0.5569      1.00000
      7       3.6121     -0.02245
      8       5.8816     -0.00000
      9       6.7104     -0.00000
     10       7.0673     -0.00000
     11       7.2003     -0.00000
     12       8.2472     -0.00000
     13       8.8464      0.00000
     14       9.4075      0.00000
     15       9.7835      0.00000
     16       9.9618      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7231      1.00000
      2      -7.8372      1.00000
      3      -6.4492      1.00000
      4      -4.5609      1.00000
      5      -2.1793      1.00000
      6       0.5569      1.00000
      7       3.6121     -0.02245
      8       5.8816     -0.00000
      9       6.7104     -0.00000
     10       7.0673     -0.00000
     11       7.2003     -0.00000
     12       8.2472     -0.00000
     13       8.8464      0.00000
     14       9.4076      0.00000
     15       9.7812      0.00000
     16       9.9378      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9126      1.00000
      2      -6.0261      1.00000
      3      -4.6337      1.00000
      4      -2.7438      1.00000
      5      -0.3906      1.00000
      6       1.8552      1.00000
      7       2.4855      1.00000
      8       3.2440      0.68768
      9       4.4501     -0.00000
     10       5.4682     -0.00000
     11       6.1629     -0.00000
     12       7.5059     -0.00000
     13       8.0878     -0.00000
     14       8.3946     -0.00000
     15       8.6949     -0.00000
     16       8.9248      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9126      1.00000
      2      -6.0261      1.00000
      3      -4.6337      1.00000
      4      -2.7438      1.00000
      5      -0.3906      1.00000
      6       1.8552      1.00000
      7       2.4855      1.00000
      8       3.2440      0.68768
      9       4.4501     -0.00000
     10       5.4682     -0.00000
     11       6.1629     -0.00000
     12       7.5059     -0.00000
     13       8.0878     -0.00000
     14       8.3946     -0.00000
     15       8.6949     -0.00000
     16       8.9248      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9126      1.00000
      2      -6.0261      1.00000
      3      -4.6337      1.00000
      4      -2.7438      1.00000
      5      -0.3906      1.00000
      6       1.8552      1.00000
      7       2.4855      1.00000
      8       3.2440      0.68768
      9       4.4501     -0.00000
     10       5.4682     -0.00000
     11       6.1629     -0.00000
     12       7.5059     -0.00000
     13       8.0878     -0.00000
     14       8.3946     -0.00000
     15       8.6949     -0.00000
     16       8.9248      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9126      1.00000
      2      -6.0261      1.00000
      3      -4.6337      1.00000
      4      -2.7438      1.00000
      5      -0.3906      1.00000
      6       1.8552      1.00000
      7       2.4855      1.00000
      8       3.2440      0.68768
      9       4.4501     -0.00000
     10       5.4682     -0.00000
     11       6.1629     -0.00000
     12       7.5059     -0.00000
     13       8.0878     -0.00000
     14       8.3946     -0.00000
     15       8.6949     -0.00000
     16       8.9248      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9126      1.00000
      2      -6.0261      1.00000
      3      -4.6337      1.00000
      4      -2.7438      1.00000
      5      -0.3906      1.00000
      6       1.8552      1.00000
      7       2.4855      1.00000
      8       3.2440      0.68768
      9       4.4501     -0.00000
     10       5.4682     -0.00000
     11       6.1629     -0.00000
     12       7.5059     -0.00000
     13       8.0878     -0.00000
     14       8.3946     -0.00000
     15       8.6949     -0.00000
     16       8.9248      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9126      1.00000
      2      -6.0261      1.00000
      3      -4.6337      1.00000
      4      -2.7438      1.00000
      5      -0.3906      1.00000
      6       1.8552      1.00000
      7       2.4855      1.00000
      8       3.2440      0.68768
      9       4.4501     -0.00000
     10       5.4682     -0.00000
     11       6.1629     -0.00000
     12       7.5059     -0.00000
     13       8.0878     -0.00000
     14       8.3946     -0.00000
     15       8.6949     -0.00000
     16       8.9248      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4886      1.00000
      2      -3.6075      1.00000
      3      -2.2318      1.00000
      4      -1.4692      1.00000
      5      -0.7342      1.00000
      6      -0.3302      1.00000
      7       0.9097      1.00000
      8       2.2853      1.00000
      9       2.8667      1.00543
     10       4.7178     -0.00000
     11       5.0662     -0.00000
     12       6.9542     -0.00000
     13       7.4643     -0.00000
     14       7.7807     -0.00000
     15       8.4206     -0.00000
     16       9.3409      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4886      1.00000
      2      -3.6075      1.00000
      3      -2.2318      1.00000
      4      -1.4692      1.00000
      5      -0.7342      1.00000
      6      -0.3302      1.00000
      7       0.9097      1.00000
      8       2.2853      1.00000
      9       2.8667      1.00543
     10       4.7178     -0.00000
     11       5.0662     -0.00000
     12       6.9542     -0.00000
     13       7.4643     -0.00000
     14       7.7807     -0.00000
     15       8.4206     -0.00000
     16       9.3429      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4886      1.00000
      2      -3.6075      1.00000
      3      -2.2318      1.00000
      4      -1.4692      1.00000
      5      -0.7342      1.00000
      6      -0.3302      1.00000
      7       0.9097      1.00000
      8       2.2853      1.00000
      9       2.8667      1.00543
     10       4.7178     -0.00000
     11       5.0662     -0.00000
     12       6.9542     -0.00000
     13       7.4643     -0.00000
     14       7.7807     -0.00000
     15       8.4206     -0.00000
     16       9.3401      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4886      1.00000
      2      -3.6075      1.00000
      3      -2.2318      1.00000
      4      -1.4692      1.00000
      5      -0.7342      1.00000
      6      -0.3302      1.00000
      7       0.9097      1.00000
      8       2.2853      1.00000
      9       2.8667      1.00543
     10       4.7178     -0.00000
     11       5.0662     -0.00000
     12       6.9542     -0.00000
     13       7.4643     -0.00000
     14       7.7807     -0.00000
     15       8.4206     -0.00000
     16       9.3404      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4886      1.00000
      2      -3.6075      1.00000
      3      -2.2318      1.00000
      4      -1.4692      1.00000
      5      -0.7342      1.00000
      6      -0.3302      1.00000
      7       0.9097      1.00000
      8       2.2853      1.00000
      9       2.8667      1.00543
     10       4.7178     -0.00000
     11       5.0662     -0.00000
     12       6.9542     -0.00000
     13       7.4643     -0.00000
     14       7.7807     -0.00000
     15       8.4206     -0.00000
     16       9.3543      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4886      1.00000
      2      -3.6075      1.00000
      3      -2.2318      1.00000
      4      -1.4692      1.00000
      5      -0.7342      1.00000
      6      -0.3302      1.00000
      7       0.9097      1.00000
      8       2.2853      1.00000
      9       2.8667      1.00543
     10       4.7178     -0.00000
     11       5.0662     -0.00000
     12       6.9542     -0.00000
     13       7.4643     -0.00000
     14       7.7807     -0.00000
     15       8.4206     -0.00000
     16       9.3400      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2140      1.00000
      2      -6.3277      1.00000
      3      -4.9361      1.00000
      4      -3.0439      1.00000
      5      -0.6686      1.00000
      6       1.9793      1.00000
      7       4.3016     -0.00000
      8       4.7387     -0.00000
      9       5.3150     -0.00000
     10       5.5978     -0.00000
     11       6.0843     -0.00000
     12       6.6143     -0.00000
     13       7.1410     -0.00000
     14       7.8334     -0.00000
     15       8.3989     -0.00000
     16       8.6994     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2140      1.00000
      2      -6.3277      1.00000
      3      -4.9361      1.00000
      4      -3.0439      1.00000
      5      -0.6686      1.00000
      6       1.9793      1.00000
      7       4.3016     -0.00000
      8       4.7387     -0.00000
      9       5.3150     -0.00000
     10       5.5978     -0.00000
     11       6.0843     -0.00000
     12       6.6143     -0.00000
     13       7.1410     -0.00000
     14       7.8335     -0.00000
     15       8.3989     -0.00000
     16       8.7312     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2140      1.00000
      2      -6.3277      1.00000
      3      -4.9361      1.00000
      4      -3.0439      1.00000
      5      -0.6686      1.00000
      6       1.9793      1.00000
      7       4.3016     -0.00000
      8       4.7387     -0.00000
      9       5.3150     -0.00000
     10       5.5978     -0.00000
     11       6.0843     -0.00000
     12       6.6143     -0.00000
     13       7.1410     -0.00000
     14       7.8334     -0.00000
     15       8.3991     -0.00000
     16       8.6952     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0916      1.00000
      2      -4.2086      1.00000
      3      -2.8229      1.00000
      4      -0.9611      1.00000
      5       0.8252      1.00000
      6       1.2253      1.00000
      7       2.0729      1.00000
      8       3.2548      0.64433
      9       3.7549     -0.00247
     10       4.2896     -0.00000
     11       4.7290     -0.00000
     12       5.1901     -0.00000
     13       6.2488     -0.00000
     14       7.2297     -0.00000
     15       7.5724     -0.00000
     16       7.9959     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0916      1.00000
      2      -4.2086      1.00000
      3      -2.8229      1.00000
      4      -0.9611      1.00000
      5       0.8252      1.00000
      6       1.2253      1.00000
      7       2.0729      1.00000
      8       3.2548      0.64434
      9       3.7549     -0.00247
     10       4.2896     -0.00000
     11       4.7290     -0.00000
     12       5.1901     -0.00000
     13       6.2488     -0.00000
     14       7.2297     -0.00000
     15       7.5724     -0.00000
     16       7.9959     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0916      1.00000
      2      -4.2086      1.00000
      3      -2.8229      1.00000
      4      -0.9611      1.00000
      5       0.8252      1.00000
      6       1.2253      1.00000
      7       2.0729      1.00000
      8       3.2548      0.64433
      9       3.7549     -0.00247
     10       4.2896     -0.00000
     11       4.7290     -0.00000
     12       5.1901     -0.00000
     13       6.2488     -0.00000
     14       7.2297     -0.00000
     15       7.5724     -0.00000
     16       7.9959     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0916      1.00000
      2      -4.2086      1.00000
      3      -2.8229      1.00000
      4      -0.9611      1.00000
      5       0.8252      1.00000
      6       1.2253      1.00000
      7       2.0729      1.00000
      8       3.2548      0.64433
      9       3.7549     -0.00247
     10       4.2896     -0.00000
     11       4.7290     -0.00000
     12       5.1901     -0.00000
     13       6.2488     -0.00000
     14       7.2297     -0.00000
     15       7.5724     -0.00000
     16       7.9959     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0916      1.00000
      2      -4.2086      1.00000
      3      -2.8229      1.00000
      4      -0.9611      1.00000
      5       0.8252      1.00000
      6       1.2253      1.00000
      7       2.0729      1.00000
      8       3.2548      0.64434
      9       3.7549     -0.00247
     10       4.2896     -0.00000
     11       4.7290     -0.00000
     12       5.1901     -0.00000
     13       6.2488     -0.00000
     14       7.2297     -0.00000
     15       7.5724     -0.00000
     16       7.9959     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0916      1.00000
      2      -4.2086      1.00000
      3      -2.8229      1.00000
      4      -0.9611      1.00000
      5       0.8252      1.00000
      6       1.2253      1.00000
      7       2.0729      1.00000
      8       3.2548      0.64434
      9       3.7549     -0.00247
     10       4.2896     -0.00000
     11       4.7290     -0.00000
     12       5.1901     -0.00000
     13       6.2488     -0.00000
     14       7.2297     -0.00000
     15       7.5724     -0.00000
     16       7.9959     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.3795      1.00000
      2      -2.3391      1.00000
      3      -1.4995      1.00000
      4      -1.4976      1.00000
      5      -0.3796      1.00000
      6       0.0238      1.00000
      7       1.5551      1.00000
      8       2.2345      1.00000
      9       3.4215      0.05865
     10       3.6895     -0.00795
     11       4.4045     -0.00000
     12       5.1222     -0.00000
     13       6.0920     -0.00000
     14       6.6842     -0.00000
     15       6.9325     -0.00000
     16       7.6904     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3795      1.00000
      2      -2.3391      1.00000
      3      -1.4995      1.00000
      4      -1.4976      1.00000
      5      -0.3796      1.00000
      6       0.0238      1.00000
      7       1.5551      1.00000
      8       2.2345      1.00000
      9       3.4215      0.05865
     10       3.6895     -0.00795
     11       4.4045     -0.00000
     12       5.1222     -0.00000
     13       6.0920     -0.00000
     14       6.6842     -0.00000
     15       6.9325     -0.00000
     16       7.6904     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3795      1.00000
      2      -2.3391      1.00000
      3      -1.4995      1.00000
      4      -1.4976      1.00000
      5      -0.3796      1.00000
      6       0.0238      1.00000
      7       1.5551      1.00000
      8       2.2345      1.00000
      9       3.4215      0.05865
     10       3.6895     -0.00795
     11       4.4045     -0.00000
     12       5.1222     -0.00000
     13       6.0920     -0.00000
     14       6.6842     -0.00000
     15       6.9325     -0.00000
     16       7.6904     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6556      1.00000
      2      -1.7904      1.00000
      3      -0.4583      1.00000
      4       0.3219      1.00000
      5       0.3754      1.00000
      6       0.9541      1.00000
      7       1.1314      1.00000
      8       1.4320      1.00000
      9       2.5710      1.00000
     10       2.5771      1.00000
     11       4.4078     -0.00000
     12       4.4769     -0.00000
     13       5.0899     -0.00000
     14       6.4635     -0.00000
     15       6.9439     -0.00000
     16       6.9809     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.6556      1.00000
      2      -1.7904      1.00000
      3      -0.4583      1.00000
      4       0.3219      1.00000
      5       0.3754      1.00000
      6       0.9541      1.00000
      7       1.1314      1.00000
      8       1.4320      1.00000
      9       2.5710      1.00000
     10       2.5771      1.00000
     11       4.4078     -0.00000
     12       4.4769     -0.00000
     13       5.0899     -0.00000
     14       6.4635     -0.00000
     15       6.9439     -0.00000
     16       6.9809     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6556      1.00000
      2      -1.7904      1.00000
      3      -0.4583      1.00000
      4       0.3219      1.00000
      5       0.3754      1.00000
      6       0.9541      1.00000
      7       1.1314      1.00000
      8       1.4320      1.00000
      9       2.5710      1.00000
     10       2.5771      1.00000
     11       4.4078     -0.00000
     12       4.4769     -0.00000
     13       5.0899     -0.00000
     14       6.4635     -0.00000
     15       6.9439     -0.00000
     16       6.9809     -0.00000
 Fermi energy:         3.2891589629

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8287      1.00000
      2      -9.9445      1.00000
      3      -8.5651      1.00000
      4      -6.6923      1.00000
      5      -4.3460      1.00000
      6      -1.5523      1.00000
      7       1.5893      1.00000
      8       4.6049     -0.00000
      9       5.3735     -0.00000
     10       7.9082     -0.00000
     11       7.9675     -0.00000
     12      11.8829      0.00000
     13      12.1674      0.00000
     14      16.1255      0.00000
     15      16.1492      0.00000
     16      16.3237      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5282      1.00000
      2      -9.6437      1.00000
      3      -8.2630      1.00000
      4      -6.3876      1.00000
      5      -4.0345      1.00000
      6      -1.2481      1.00000
      7       1.8984      1.00000
      8       4.8686     -0.00000
      9       5.6248     -0.00000
     10       8.1498     -0.00000
     11       8.2050     -0.00000
     12      12.0310      0.00000
     13      12.2825      0.00000
     14      12.5173      0.00000
     15      13.2692      0.00000
     16      14.1745      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5282      1.00000
      2      -9.6437      1.00000
      3      -8.2630      1.00000
      4      -6.3876      1.00000
      5      -4.0345      1.00000
      6      -1.2481      1.00000
      7       1.8984      1.00000
      8       4.8686     -0.00000
      9       5.6248     -0.00000
     10       8.1498     -0.00000
     11       8.2050     -0.00000
     12      12.0310      0.00000
     13      12.2825      0.00000
     14      12.5173      0.00000
     15      13.2692      0.00000
     16      14.0766      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5282      1.00000
      2      -9.6437      1.00000
      3      -8.2630      1.00000
      4      -6.3876      1.00000
      5      -4.0345      1.00000
      6      -1.2481      1.00000
      7       1.8984      1.00000
      8       4.8686     -0.00000
      9       5.6248     -0.00000
     10       8.1498     -0.00000
     11       8.2050     -0.00000
     12      12.0310      0.00000
     13      12.2825      0.00000
     14      12.5173      0.00000
     15      13.2692      0.00000
     16      14.1434      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6262      1.00000
      2      -8.7410      1.00000
      3      -7.3564      1.00000
      4      -5.4739      1.00000
      5      -3.1034      1.00000
      6      -0.3393      1.00000
      7       2.7921      1.00123
      8       5.6111     -0.00000
      9       6.3634     -0.00000
     10       8.0507     -0.00000
     11       8.7655      0.00000
     12       8.8974      0.00000
     13       9.3375      0.00000
     14      10.0909      0.00000
     15      11.6140      0.00000
     16      12.4740      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6262      1.00000
      2      -8.7410      1.00000
      3      -7.3564      1.00000
      4      -5.4739      1.00000
      5      -3.1034      1.00000
      6      -0.3393      1.00000
      7       2.7921      1.00123
      8       5.6111     -0.00000
      9       6.3634     -0.00000
     10       8.0507     -0.00000
     11       8.7655      0.00000
     12       8.8974      0.00000
     13       9.3375      0.00000
     14      10.0909      0.00000
     15      11.6135      0.00000
     16      12.6908      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6262      1.00000
      2      -8.7410      1.00000
      3      -7.3564      1.00000
      4      -5.4739      1.00000
      5      -3.1034      1.00000
      6      -0.3393      1.00000
      7       2.7921      1.00123
      8       5.6111     -0.00000
      9       6.3634     -0.00000
     10       8.0507     -0.00000
     11       8.7655      0.00000
     12       8.8974      0.00000
     13       9.3375      0.00000
     14      10.0909      0.00000
     15      11.6135      0.00000
     16      12.4517      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1207      1.00000
      2      -7.2344      1.00000
      3      -5.8441      1.00000
      4      -3.9535      1.00000
      5      -1.5713      1.00000
      6       1.1279      1.00000
      7       3.5987     -0.02575
      8       4.4363     -0.00000
      9       5.0240     -0.00000
     10       6.1012     -0.00000
     11       7.0738     -0.00000
     12       7.6524     -0.00000
     13       7.8596     -0.00000
     14       9.7372      0.00000
     15      10.1243      0.00000
     16      10.3529      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1207      1.00000
      2      -7.2344      1.00000
      3      -5.8441      1.00000
      4      -3.9535      1.00000
      5      -1.5713      1.00000
      6       1.1279      1.00000
      7       3.5987     -0.02575
      8       4.4363     -0.00000
      9       5.0240     -0.00000
     10       6.1012     -0.00000
     11       7.0738     -0.00000
     12       7.6524     -0.00000
     13       7.8596     -0.00000
     14       9.7372      0.00000
     15      10.1243      0.00000
     16      10.3529      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1207      1.00000
      2      -7.2344      1.00000
      3      -5.8441      1.00000
      4      -3.9535      1.00000
      5      -1.5713      1.00000
      6       1.1279      1.00000
      7       3.5987     -0.02575
      8       4.4363     -0.00000
      9       5.0240     -0.00000
     10       6.1012     -0.00000
     11       7.0738     -0.00000
     12       7.6524     -0.00000
     13       7.8596     -0.00000
     14       9.7372      0.00000
     15      10.1243      0.00000
     16      10.3529      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0060      1.00000
      2      -5.1199      1.00000
      3      -3.7279      1.00000
      4      -1.8553      1.00000
      5      -0.0700      1.00000
      6       0.3571      1.00000
      7       1.2185      1.00000
      8       2.4808      1.00000
      9       3.4010      0.10004
     10       4.2450     -0.00000
     11       6.2118     -0.00000
     12       6.5480     -0.00000
     13       8.5909     -0.00000
     14       9.0244      0.00000
     15       9.3840      0.00000
     16      10.5731      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0060      1.00000
      2      -5.1199      1.00000
      3      -3.7279      1.00000
      4      -1.8553      1.00000
      5      -0.0700      1.00000
      6       0.3571      1.00000
      7       1.2185      1.00000
      8       2.4808      1.00000
      9       3.4010      0.10004
     10       4.2450     -0.00000
     11       6.2118     -0.00000
     12       6.5480     -0.00000
     13       8.5909     -0.00000
     14       9.0244      0.00000
     15       9.3840      0.00000
     16      10.6036      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0060      1.00000
      2      -5.1199      1.00000
      3      -3.7279      1.00000
      4      -1.8553      1.00000
      5      -0.0700      1.00000
      6       0.3571      1.00000
      7       1.2185      1.00000
      8       2.4808      1.00000
      9       3.4010      0.10004
     10       4.2450     -0.00000
     11       6.2118     -0.00000
     12       6.5480     -0.00000
     13       8.5909     -0.00000
     14       9.0244      0.00000
     15       9.3840      0.00000
     16      10.5656      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2978      1.00000
      2      -3.2613      1.00000
      3      -2.4210      1.00000
      4      -2.3965      1.00000
      5      -1.2639      1.00000
      6      -0.8599      1.00000
      7       0.6946      1.00000
      8       1.3966      1.00000
      9       3.3718      0.18206
     10       3.4783     -0.01798
     11       5.7134     -0.00000
     12       6.0352     -0.00000
     13       8.3536     -0.00000
     14       8.8461      0.00000
     15      10.3310      0.00000
     16      10.5793      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2978      1.00000
      2      -3.2613      1.00000
      3      -2.4210      1.00000
      4      -2.3965      1.00000
      5      -1.2639      1.00000
      6      -0.8599      1.00000
      7       0.6946      1.00000
      8       1.3966      1.00000
      9       3.3718      0.18206
     10       3.4783     -0.01798
     11       5.7134     -0.00000
     12       6.0352     -0.00000
     13       8.3536     -0.00000
     14       8.8461      0.00000
     15      10.3284      0.00000
     16      10.5660      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2978      1.00000
      2      -3.2613      1.00000
      3      -2.4210      1.00000
      4      -2.3965      1.00000
      5      -1.2639      1.00000
      6      -0.8599      1.00000
      7       0.6946      1.00000
      8       1.3966      1.00000
      9       3.3718      0.18206
     10       3.4783     -0.01798
     11       5.7134     -0.00000
     12       6.0352     -0.00000
     13       8.3536     -0.00000
     14       8.8461      0.00000
     15      10.3286      0.00000
     16      10.5659      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9269      1.00000
      2      -9.0419      1.00000
      3      -7.6587      1.00000
      4      -5.7784      1.00000
      5      -3.4132      1.00000
      6      -0.6413      1.00000
      7       2.5015      1.00000
      8       5.3807     -0.00000
      9       6.1229     -0.00000
     10       8.6014     -0.00000
     11       8.6191     -0.00000
     12      10.5392      0.00000
     13      10.5848      0.00000
     14      11.0563      0.00000
     15      11.2050      0.00000
     16      12.0715      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9269      1.00000
      2      -9.0419      1.00000
      3      -7.6587      1.00000
      4      -5.7784      1.00000
      5      -3.4132      1.00000
      6      -0.6413      1.00000
      7       2.5015      1.00000
      8       5.3807     -0.00000
      9       6.1229     -0.00000
     10       8.6014     -0.00000
     11       8.6191     -0.00000
     12      10.5392      0.00000
     13      10.5848      0.00000
     14      11.0563      0.00000
     15      11.2050      0.00000
     16      12.0689      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9269      1.00000
      2      -9.0419      1.00000
      3      -7.6587      1.00000
      4      -5.7784      1.00000
      5      -3.4132      1.00000
      6      -0.6413      1.00000
      7       2.5015      1.00000
      8       5.3807     -0.00000
      9       6.1229     -0.00000
     10       8.6014     -0.00000
     11       8.6191     -0.00000
     12      10.5392      0.00000
     13      10.5848      0.00000
     14      11.0563      0.00000
     15      11.2050      0.00000
     16      12.0822      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7231      1.00000
      2      -7.8372      1.00000
      3      -6.4492      1.00000
      4      -4.5609      1.00000
      5      -2.1793      1.00000
      6       0.5569      1.00000
      7       3.6120     -0.02245
      8       5.8816     -0.00000
      9       6.7104     -0.00000
     10       7.0673     -0.00000
     11       7.2003     -0.00000
     12       8.2472     -0.00000
     13       8.8464      0.00000
     14       9.4076      0.00000
     15       9.7815      0.00000
     16       9.9625      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7231      1.00000
      2      -7.8372      1.00000
      3      -6.4492      1.00000
      4      -4.5609      1.00000
      5      -2.1793      1.00000
      6       0.5569      1.00000
      7       3.6120     -0.02245
      8       5.8816     -0.00000
      9       6.7104     -0.00000
     10       7.0673     -0.00000
     11       7.2003     -0.00000
     12       8.2472     -0.00000
     13       8.8464      0.00000
     14       9.4078      0.00000
     15       9.7837      0.00000
     16       9.9634      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7231      1.00000
      2      -7.8372      1.00000
      3      -6.4492      1.00000
      4      -4.5609      1.00000
      5      -2.1793      1.00000
      6       0.5569      1.00000
      7       3.6120     -0.02245
      8       5.8816     -0.00000
      9       6.7104     -0.00000
     10       7.0673     -0.00000
     11       7.2003     -0.00000
     12       8.2472     -0.00000
     13       8.8464      0.00000
     14       9.4110      0.00000
     15       9.7826      0.00000
     16       9.9666      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7231      1.00000
      2      -7.8372      1.00000
      3      -6.4492      1.00000
      4      -4.5609      1.00000
      5      -2.1793      1.00000
      6       0.5569      1.00000
      7       3.6120     -0.02245
      8       5.8816     -0.00000
      9       6.7104     -0.00000
     10       7.0673     -0.00000
     11       7.2003     -0.00000
     12       8.2472     -0.00000
     13       8.8465      0.00000
     14       9.4084      0.00000
     15       9.7822      0.00000
     16       9.9704      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7231      1.00000
      2      -7.8372      1.00000
      3      -6.4492      1.00000
      4      -4.5609      1.00000
      5      -2.1793      1.00000
      6       0.5569      1.00000
      7       3.6120     -0.02245
      8       5.8816     -0.00000
      9       6.7104     -0.00000
     10       7.0673     -0.00000
     11       7.2003     -0.00000
     12       8.2472     -0.00000
     13       8.8464      0.00000
     14       9.4075      0.00000
     15       9.7788      0.00000
     16       9.9671      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7231      1.00000
      2      -7.8372      1.00000
      3      -6.4492      1.00000
      4      -4.5609      1.00000
      5      -2.1793      1.00000
      6       0.5569      1.00000
      7       3.6120     -0.02245
      8       5.8816     -0.00000
      9       6.7104     -0.00000
     10       7.0673     -0.00000
     11       7.2003     -0.00000
     12       8.2472     -0.00000
     13       8.8464      0.00000
     14       9.4078      0.00000
     15       9.7880      0.00000
     16       9.9634      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9126      1.00000
      2      -6.0261      1.00000
      3      -4.6337      1.00000
      4      -2.7438      1.00000
      5      -0.3906      1.00000
      6       1.8552      1.00000
      7       2.4855      1.00000
      8       3.2440      0.68769
      9       4.4501     -0.00000
     10       5.4682     -0.00000
     11       6.1629     -0.00000
     12       7.5059     -0.00000
     13       8.0878     -0.00000
     14       8.3946     -0.00000
     15       8.6949     -0.00000
     16       8.9248      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9126      1.00000
      2      -6.0261      1.00000
      3      -4.6337      1.00000
      4      -2.7438      1.00000
      5      -0.3906      1.00000
      6       1.8552      1.00000
      7       2.4855      1.00000
      8       3.2440      0.68769
      9       4.4501     -0.00000
     10       5.4682     -0.00000
     11       6.1629     -0.00000
     12       7.5059     -0.00000
     13       8.0878     -0.00000
     14       8.3946     -0.00000
     15       8.6949     -0.00000
     16       8.9248      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9126      1.00000
      2      -6.0261      1.00000
      3      -4.6337      1.00000
      4      -2.7438      1.00000
      5      -0.3906      1.00000
      6       1.8552      1.00000
      7       2.4855      1.00000
      8       3.2440      0.68769
      9       4.4501     -0.00000
     10       5.4682     -0.00000
     11       6.1629     -0.00000
     12       7.5059     -0.00000
     13       8.0878     -0.00000
     14       8.3946     -0.00000
     15       8.6949     -0.00000
     16       8.9248      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9126      1.00000
      2      -6.0261      1.00000
      3      -4.6337      1.00000
      4      -2.7438      1.00000
      5      -0.3906      1.00000
      6       1.8552      1.00000
      7       2.4855      1.00000
      8       3.2440      0.68769
      9       4.4501     -0.00000
     10       5.4682     -0.00000
     11       6.1629     -0.00000
     12       7.5059     -0.00000
     13       8.0878     -0.00000
     14       8.3946     -0.00000
     15       8.6949     -0.00000
     16       8.9248      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9126      1.00000
      2      -6.0261      1.00000
      3      -4.6337      1.00000
      4      -2.7438      1.00000
      5      -0.3906      1.00000
      6       1.8552      1.00000
      7       2.4855      1.00000
      8       3.2440      0.68769
      9       4.4501     -0.00000
     10       5.4682     -0.00000
     11       6.1629     -0.00000
     12       7.5059     -0.00000
     13       8.0878     -0.00000
     14       8.3946     -0.00000
     15       8.6949     -0.00000
     16       8.9248      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9126      1.00000
      2      -6.0261      1.00000
      3      -4.6337      1.00000
      4      -2.7438      1.00000
      5      -0.3906      1.00000
      6       1.8552      1.00000
      7       2.4855      1.00000
      8       3.2440      0.68769
      9       4.4501     -0.00000
     10       5.4682     -0.00000
     11       6.1629     -0.00000
     12       7.5059     -0.00000
     13       8.0878     -0.00000
     14       8.3946     -0.00000
     15       8.6949     -0.00000
     16       8.9248      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4886      1.00000
      2      -3.6075      1.00000
      3      -2.2318      1.00000
      4      -1.4692      1.00000
      5      -0.7342      1.00000
      6      -0.3302      1.00000
      7       0.9097      1.00000
      8       2.2853      1.00000
      9       2.8667      1.00543
     10       4.7178     -0.00000
     11       5.0662     -0.00000
     12       6.9542     -0.00000
     13       7.4643     -0.00000
     14       7.7807     -0.00000
     15       8.4206     -0.00000
     16       9.3411      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4886      1.00000
      2      -3.6075      1.00000
      3      -2.2318      1.00000
      4      -1.4692      1.00000
      5      -0.7342      1.00000
      6      -0.3302      1.00000
      7       0.9097      1.00000
      8       2.2853      1.00000
      9       2.8667      1.00543
     10       4.7178     -0.00000
     11       5.0662     -0.00000
     12       6.9542     -0.00000
     13       7.4643     -0.00000
     14       7.7807     -0.00000
     15       8.4206     -0.00000
     16       9.3439      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4886      1.00000
      2      -3.6075      1.00000
      3      -2.2318      1.00000
      4      -1.4692      1.00000
      5      -0.7342      1.00000
      6      -0.3302      1.00000
      7       0.9097      1.00000
      8       2.2853      1.00000
      9       2.8667      1.00543
     10       4.7178     -0.00000
     11       5.0662     -0.00000
     12       6.9542     -0.00000
     13       7.4643     -0.00000
     14       7.7807     -0.00000
     15       8.4206     -0.00000
     16       9.3438      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4886      1.00000
      2      -3.6075      1.00000
      3      -2.2318      1.00000
      4      -1.4692      1.00000
      5      -0.7342      1.00000
      6      -0.3302      1.00000
      7       0.9097      1.00000
      8       2.2853      1.00000
      9       2.8667      1.00543
     10       4.7178     -0.00000
     11       5.0662     -0.00000
     12       6.9542     -0.00000
     13       7.4643     -0.00000
     14       7.7807     -0.00000
     15       8.4206     -0.00000
     16       9.3401      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4886      1.00000
      2      -3.6075      1.00000
      3      -2.2318      1.00000
      4      -1.4692      1.00000
      5      -0.7342      1.00000
      6      -0.3302      1.00000
      7       0.9097      1.00000
      8       2.2853      1.00000
      9       2.8667      1.00543
     10       4.7178     -0.00000
     11       5.0662     -0.00000
     12       6.9542     -0.00000
     13       7.4643     -0.00000
     14       7.7807     -0.00000
     15       8.4206     -0.00000
     16       9.3400      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4886      1.00000
      2      -3.6075      1.00000
      3      -2.2318      1.00000
      4      -1.4692      1.00000
      5      -0.7342      1.00000
      6      -0.3302      1.00000
      7       0.9097      1.00000
      8       2.2853      1.00000
      9       2.8667      1.00543
     10       4.7178     -0.00000
     11       5.0662     -0.00000
     12       6.9542     -0.00000
     13       7.4643     -0.00000
     14       7.7807     -0.00000
     15       8.4206     -0.00000
     16       9.3413      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2140      1.00000
      2      -6.3277      1.00000
      3      -4.9361      1.00000
      4      -3.0439      1.00000
      5      -0.6686      1.00000
      6       1.9793      1.00000
      7       4.3016     -0.00000
      8       4.7387     -0.00000
      9       5.3150     -0.00000
     10       5.5978     -0.00000
     11       6.0843     -0.00000
     12       6.6143     -0.00000
     13       7.1410     -0.00000
     14       7.8334     -0.00000
     15       8.3991     -0.00000
     16       8.7320     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2140      1.00000
      2      -6.3277      1.00000
      3      -4.9361      1.00000
      4      -3.0439      1.00000
      5      -0.6686      1.00000
      6       1.9793      1.00000
      7       4.3016     -0.00000
      8       4.7387     -0.00000
      9       5.3150     -0.00000
     10       5.5978     -0.00000
     11       6.0843     -0.00000
     12       6.6143     -0.00000
     13       7.1410     -0.00000
     14       7.8334     -0.00000
     15       8.3988     -0.00000
     16       8.6985     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2140      1.00000
      2      -6.3277      1.00000
      3      -4.9361      1.00000
      4      -3.0439      1.00000
      5      -0.6686      1.00000
      6       1.9793      1.00000
      7       4.3016     -0.00000
      8       4.7387     -0.00000
      9       5.3150     -0.00000
     10       5.5978     -0.00000
     11       6.0843     -0.00000
     12       6.6143     -0.00000
     13       7.1410     -0.00000
     14       7.8334     -0.00000
     15       8.3989     -0.00000
     16       8.7675      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0916      1.00000
      2      -4.2086      1.00000
      3      -2.8229      1.00000
      4      -0.9611      1.00000
      5       0.8252      1.00000
      6       1.2253      1.00000
      7       2.0729      1.00000
      8       3.2548      0.64434
      9       3.7549     -0.00247
     10       4.2896     -0.00000
     11       4.7290     -0.00000
     12       5.1901     -0.00000
     13       6.2488     -0.00000
     14       7.2297     -0.00000
     15       7.5724     -0.00000
     16       7.9959     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0916      1.00000
      2      -4.2086      1.00000
      3      -2.8229      1.00000
      4      -0.9611      1.00000
      5       0.8252      1.00000
      6       1.2253      1.00000
      7       2.0729      1.00000
      8       3.2548      0.64435
      9       3.7549     -0.00247
     10       4.2896     -0.00000
     11       4.7290     -0.00000
     12       5.1901     -0.00000
     13       6.2488     -0.00000
     14       7.2297     -0.00000
     15       7.5724     -0.00000
     16       7.9959     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0916      1.00000
      2      -4.2086      1.00000
      3      -2.8229      1.00000
      4      -0.9611      1.00000
      5       0.8252      1.00000
      6       1.2253      1.00000
      7       2.0729      1.00000
      8       3.2548      0.64434
      9       3.7549     -0.00247
     10       4.2896     -0.00000
     11       4.7290     -0.00000
     12       5.1901     -0.00000
     13       6.2488     -0.00000
     14       7.2297     -0.00000
     15       7.5724     -0.00000
     16       7.9959     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0916      1.00000
      2      -4.2086      1.00000
      3      -2.8229      1.00000
      4      -0.9611      1.00000
      5       0.8252      1.00000
      6       1.2253      1.00000
      7       2.0729      1.00000
      8       3.2548      0.64434
      9       3.7549     -0.00247
     10       4.2896     -0.00000
     11       4.7290     -0.00000
     12       5.1901     -0.00000
     13       6.2488     -0.00000
     14       7.2297     -0.00000
     15       7.5724     -0.00000
     16       7.9959     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0916      1.00000
      2      -4.2086      1.00000
      3      -2.8229      1.00000
      4      -0.9611      1.00000
      5       0.8252      1.00000
      6       1.2253      1.00000
      7       2.0729      1.00000
      8       3.2548      0.64434
      9       3.7549     -0.00247
     10       4.2896     -0.00000
     11       4.7290     -0.00000
     12       5.1901     -0.00000
     13       6.2488     -0.00000
     14       7.2297     -0.00000
     15       7.5724     -0.00000
     16       7.9959     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0916      1.00000
      2      -4.2086      1.00000
      3      -2.8229      1.00000
      4      -0.9611      1.00000
      5       0.8252      1.00000
      6       1.2253      1.00000
      7       2.0729      1.00000
      8       3.2548      0.64435
      9       3.7549     -0.00247
     10       4.2896     -0.00000
     11       4.7290     -0.00000
     12       5.1901     -0.00000
     13       6.2488     -0.00000
     14       7.2297     -0.00000
     15       7.5724     -0.00000
     16       7.9959     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.3795      1.00000
      2      -2.3391      1.00000
      3      -1.4995      1.00000
      4      -1.4976      1.00000
      5      -0.3796      1.00000
      6       0.0238      1.00000
      7       1.5551      1.00000
      8       2.2345      1.00000
      9       3.4215      0.05865
     10       3.6895     -0.00795
     11       4.4045     -0.00000
     12       5.1222     -0.00000
     13       6.0920     -0.00000
     14       6.6842     -0.00000
     15       6.9325     -0.00000
     16       7.6904     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3795      1.00000
      2      -2.3391      1.00000
      3      -1.4995      1.00000
      4      -1.4976      1.00000
      5      -0.3796      1.00000
      6       0.0238      1.00000
      7       1.5551      1.00000
      8       2.2345      1.00000
      9       3.4215      0.05865
     10       3.6895     -0.00795
     11       4.4045     -0.00000
     12       5.1222     -0.00000
     13       6.0920     -0.00000
     14       6.6842     -0.00000
     15       6.9325     -0.00000
     16       7.6904     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3795      1.00000
      2      -2.3391      1.00000
      3      -1.4995      1.00000
      4      -1.4976      1.00000
      5      -0.3796      1.00000
      6       0.0238      1.00000
      7       1.5551      1.00000
      8       2.2345      1.00000
      9       3.4215      0.05865
     10       3.6895     -0.00795
     11       4.4045     -0.00000
     12       5.1222     -0.00000
     13       6.0920     -0.00000
     14       6.6842     -0.00000
     15       6.9325     -0.00000
     16       7.6904     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6556      1.00000
      2      -1.7904      1.00000
      3      -0.4583      1.00000
      4       0.3219      1.00000
      5       0.3754      1.00000
      6       0.9541      1.00000
      7       1.1314      1.00000
      8       1.4320      1.00000
      9       2.5710      1.00000
     10       2.5771      1.00000
     11       4.4078     -0.00000
     12       4.4769     -0.00000
     13       5.0899     -0.00000
     14       6.4635     -0.00000
     15       6.9439     -0.00000
     16       6.9809     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.6556      1.00000
      2      -1.7904      1.00000
      3      -0.4583      1.00000
      4       0.3219      1.00000
      5       0.3754      1.00000
      6       0.9541      1.00000
      7       1.1314      1.00000
      8       1.4320      1.00000
      9       2.5710      1.00000
     10       2.5771      1.00000
     11       4.4078     -0.00000
     12       4.4769     -0.00000
     13       5.0899     -0.00000
     14       6.4635     -0.00000
     15       6.9439     -0.00000
     16       6.9809     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6556      1.00000
      2      -1.7904      1.00000
      3      -0.4583      1.00000
      4       0.3219      1.00000
      5       0.3754      1.00000
      6       0.9541      1.00000
      7       1.1314      1.00000
      8       1.4320      1.00000
      9       2.5710      1.00000
     10       2.5771      1.00000
     11       4.4078     -0.00000
     12       4.4769     -0.00000
     13       5.0899     -0.00000
     14       6.4635     -0.00000
     15       6.9439     -0.00000
     16       6.9809     -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
  8.061  13.761  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.761  23.483  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.470  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.061  13.761  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.761  23.483  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.470  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.766 -62.889   0.000  -0.070   0.000  -0.000  -0.024   0.000
-62.889  33.584  -0.000   0.029  -0.000   0.000   0.014  -0.000
  0.000  -0.000   2.103  -0.000  -0.000  -0.326   0.000   0.000
 -0.070   0.029  -0.000   1.631   0.000   0.000  -0.251  -0.000
  0.000  -0.000  -0.000   0.000   2.103   0.000  -0.000  -0.326
 -0.000   0.000  -0.326   0.000   0.000   0.051  -0.000  -0.000
 -0.024   0.014   0.000  -0.251  -0.000  -0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.326  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    202.0758: real time    203.5244
    FORNL :  cpu time      0.4505: real time      0.4560
    FORCOR:  cpu time      1.9661: real time      1.9779
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.259E-06 0.218E-05 0.181E+03   0.436E-13 0.279E-13 -.180E+03   -.354E-06 -.235E-05 -.125E+01
   -.511E-06 -.464E-06 0.892E+02   0.315E-15 -.101E-15 -.894E+02   0.301E-06 0.719E-06 0.327E+00
   -.155E-06 0.653E-06 -.543E+00   -.136E-12 -.762E-13 0.535E+00   0.594E-06 -.640E-06 0.132E-01
   -.503E-06 0.721E-06 -.902E+02   0.125E-12 0.729E-13 0.903E+02   0.265E-06 -.116E-05 -.130E+00
   0.327E-07 -.423E-06 -.179E+03   -.429E-13 -.213E-13 0.178E+03   0.226E-06 0.254E-06 0.106E+01
 -----------------------------------------------------------------------------------------------
   -.716E-06 0.296E-05 -.337E-01   -.971E-14 0.313E-14 -.284E-13   0.103E-05 -.318E-05 0.216E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000      0.000000     -0.111857
      0.00000      0.00000      2.33311        -0.000000      0.000000      0.105011
      1.42873      0.82488      4.69077        -0.000000     -0.000000      0.007656
      2.85746      1.64976      7.04935         0.000000     -0.000000      0.000612
      0.00000      0.00000      9.42572         0.000000     -0.000000     -0.001422
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.011182


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89907687 eV

  energy  without entropy=      -13.89017676  energy(sigma->0) =      -13.89611017
 
 d Force =-0.6019419E-06[-0.415E-06,-0.789E-06]  d Energy =-0.1761655E-05 0.116E-05
 d Force = 0.6792000E-02[ 0.679E-02, 0.679E-02]  d Ewald  = 0.6792000E-02-0.261E-11


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


    POTLOK:  cpu time      1.9627: real time      1.9738


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.294E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.7642
 eigenvalue spectrum of G is  0.5026  5.0257


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


    WAVPRE:  cpu time      0.0060: real time      0.1129
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0693: real time      0.0696
    POTLOK:  cpu time      1.9616: real time      1.9737
    EDDIAG:  cpu time    277.5540: real time    279.8928
    CHARGE:  cpu time      0.2012: real time      0.2033
 writing wavefunctions
     LOOP+:  cpu time   2723.5002: real time   2746.4530


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


    POTLOK:  cpu time      0.7452: real time      0.7509
    SETDIJ:  cpu time      1.2375: real time      1.2435
    TRIAL :  cpu time    277.8957: real time    280.2695
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2016: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    280.0909: real time    282.4791

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2810860E-03  (-0.1093486E-02)
 number of electron      15.0000000 magnetization      -0.0000029
 augmentation part       -0.0029271 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.25789696
  -Hartree energ DENC   =      -683.59934920
  -exchange      EXHF   =        33.18160495
  -V(xc)+E(xc)   XCENC  =       -83.57430718
  PAW double counting   =    103178.02626037  -103077.06983533
  entropy T*S    EENTRO =        -0.00892783
  eigenvalues    EBANDS =       -34.69356163
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89879096 eV

  energy without entropy =      -13.88986313  energy(sigma->0) =      -13.89581502
  exchange ACFDT corr.  =        -0.00868542  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7219: real time      0.7278
    SETDIJ:  cpu time      1.2406: real time      1.2464
    TRIAL :  cpu time    277.8638: real time    280.2309
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2027: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    280.0324: real time    282.4129

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5272155E-04  (-0.3879824E-03)
 number of electron      15.0000000 magnetization      -0.0000028
 augmentation part       -0.0029262 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.25789696
  -Hartree energ DENC   =      -683.72891966
  -exchange      EXHF   =        33.18190819
  -V(xc)+E(xc)   XCENC  =       -83.57418200
  PAW double counting   =    103177.15200184  -103076.19557191
  entropy T*S    EENTRO =        -0.00892266
  eigenvalues    EBANDS =       -34.56443352
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89884368 eV

  energy without entropy =      -13.88992102  energy(sigma->0) =      -13.89586946
  exchange ACFDT corr.  =        -0.00872002  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7219: real time      0.7278
    SETDIJ:  cpu time      1.2442: real time      1.2497
    TRIAL :  cpu time    277.9621: real time    280.3222
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2013: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    280.1329: real time    282.5064

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2271923E-03  (-0.6750476E-04)
 number of electron      15.0000000 magnetization      -0.0000028
 augmentation part       -0.0029260 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.25789696
  -Hartree energ DENC   =      -683.74838732
  -exchange      EXHF   =        33.18195483
  -V(xc)+E(xc)   XCENC  =       -83.57416510
  PAW double counting   =    103179.95257686  -103078.99613766
  entropy T*S    EENTRO =        -0.00890699
  eigenvalues    EBANDS =       -34.54527104
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89907087 eV

  energy without entropy =      -13.89016389  energy(sigma->0) =      -13.89610188
  exchange ACFDT corr.  =        -0.00871755  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7218: real time      0.7274
    SETDIJ:  cpu time      1.2379: real time      1.2435
    TRIAL :  cpu time    277.9843: real time    280.3618
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2020: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    280.1500: real time    282.5404

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7170383E-04  (-0.2002429E-03)
 number of electron      15.0000000 magnetization      -0.0000028
 augmentation part       -0.0029248 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.25789696
  -Hartree energ DENC   =      -683.69511704
  -exchange      EXHF   =        33.18183674
  -V(xc)+E(xc)   XCENC  =       -83.57421347
  PAW double counting   =    103183.51212399  -103082.55569402
  entropy T*S    EENTRO =        -0.00891209
  eigenvalues    EBANDS =       -34.59830959
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89899917 eV

  energy without entropy =      -13.89008708  energy(sigma->0) =      -13.89602847
  exchange ACFDT corr.  =        -0.00870484  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7216: real time      0.7279
    SETDIJ:  cpu time      1.2441: real time      1.2495
    TRIAL :  cpu time    277.4769: real time    279.8533
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2023: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time    279.6484: real time    282.0381

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7674562E-04  ( 0.6934850E-05)
 number of electron      15.0000000 magnetization      -0.0000027
 augmentation part       -0.0029233 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.25789696
  -Hartree energ DENC   =      -683.67546365
  -exchange      EXHF   =        33.18180499
  -V(xc)+E(xc)   XCENC  =       -83.57422618
  PAW double counting   =    103185.77787258  -103084.82144596
  entropy T*S    EENTRO =        -0.00891595
  eigenvalues    EBANDS =       -34.61798683
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89907591 eV

  energy without entropy =      -13.89015996  energy(sigma->0) =      -13.89610393
  exchange ACFDT corr.  =        -0.00870709  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7216: real time      0.7279
    SETDIJ:  cpu time      1.2381: real time      1.2436
    TRIAL :  cpu time    277.5636: real time    279.9273
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2020: real time      0.2040
    --------------------------------------------
      LOOP:  cpu time    279.7288: real time    282.1062

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1045800E-04  (-0.5077705E-04)
 number of electron      15.0000000 magnetization      -0.0000027
 augmentation part       -0.0029220 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.25789696
  -Hartree energ DENC   =      -683.69065564
  -exchange      EXHF   =        33.18184919
  -V(xc)+E(xc)   XCENC  =       -83.57420828
  PAW double counting   =    103188.13423636  -103087.17781258
  entropy T*S    EENTRO =        -0.00891373
  eigenvalues    EBANDS =       -34.60283976
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89906546 eV

  energy without entropy =      -13.89015172  energy(sigma->0) =      -13.89609421
  exchange ACFDT corr.  =        -0.00871024  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7219: real time      0.7275
    SETDIJ:  cpu time      1.2346: real time      1.2407
    TRIAL :  cpu time    277.4448: real time    279.7982
    CORREC:  cpu time      0.0029: real time      0.0029
    EDDIAG:  cpu time    277.9637: real time    280.2846
    CHARGE:  cpu time      0.2013: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    557.5699: real time    562.2575

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8510280E-05  (-0.8185185E-05)
 number of electron      15.0000000 magnetization      -0.0000027
 augmentation part       -0.0029209 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.25789696
  -Hartree energ DENC   =      -683.70497284
  -exchange      EXHF   =        33.18188540
  -V(xc)+E(xc)   XCENC  =       -83.57419520
  PAW double counting   =    103190.79957798  -103089.84315394
  entropy T*S    EENTRO =        -0.00891518
  eigenvalues    EBANDS =       -34.58858021
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89907397 eV

  energy without entropy =      -13.89015879  energy(sigma->0) =      -13.89610224
  exchange ACFDT corr.  =        -0.00870945  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0071


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7576       2 -69.8049       3 -69.8780       4 -69.7653       5 -69.7227
 
 
 
 E-fermi :   3.2893     XC(G=0):  -5.1258     alpha+bet : -8.9779

 Fermi energy:         3.2892718704

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8307      1.00000
      2      -9.9437      1.00000
      3      -8.5640      1.00000
      4      -6.6921      1.00000
      5      -4.3463      1.00000
      6      -1.5524      1.00000
      7       1.5896      1.00000
      8       4.6049     -0.00000
      9       5.3733     -0.00000
     10       7.9080     -0.00000
     11       7.9676     -0.00000
     12      11.8828      0.00000
     13      12.1674      0.00000
     14      16.1266      0.00000
     15      16.1494      0.00000
     16      16.2002      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5301      1.00000
      2      -9.6430      1.00000
      3      -8.2619      1.00000
      4      -6.3874      1.00000
      5      -4.0349      1.00000
      6      -1.2482      1.00000
      7       1.8987      1.00000
      8       4.8686     -0.00000
      9       5.6247     -0.00000
     10       8.1496     -0.00000
     11       8.2051     -0.00000
     12      12.0305      0.00000
     13      12.2821      0.00000
     14      12.5163      0.00000
     15      13.2695      0.00000
     16      14.0917      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5301      1.00000
      2      -9.6430      1.00000
      3      -8.2619      1.00000
      4      -6.3874      1.00000
      5      -4.0349      1.00000
      6      -1.2482      1.00000
      7       1.8987      1.00000
      8       4.8686     -0.00000
      9       5.6247     -0.00000
     10       8.1496     -0.00000
     11       8.2051     -0.00000
     12      12.0305      0.00000
     13      12.2821      0.00000
     14      12.5163      0.00000
     15      13.2695      0.00000
     16      14.0745      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5301      1.00000
      2      -9.6430      1.00000
      3      -8.2619      1.00000
      4      -6.3874      1.00000
      5      -4.0349      1.00000
      6      -1.2482      1.00000
      7       1.8987      1.00000
      8       4.8686     -0.00000
      9       5.6247     -0.00000
     10       8.1496     -0.00000
     11       8.2051     -0.00000
     12      12.0305      0.00000
     13      12.2821      0.00000
     14      12.5163      0.00000
     15      13.2694      0.00000
     16      14.1040      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6282      1.00000
      2      -8.7403      1.00000
      3      -7.3553      1.00000
      4      -5.4737      1.00000
      5      -3.1037      1.00000
      6      -0.3395      1.00000
      7       2.7924      1.00123
      8       5.6110     -0.00000
      9       6.3633     -0.00000
     10       8.0491     -0.00000
     11       8.7658      0.00000
     12       8.8974      0.00000
     13       9.3373      0.00000
     14      10.0922      0.00000
     15      11.6137      0.00000
     16      12.4537      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6282      1.00000
      2      -8.7403      1.00000
      3      -7.3553      1.00000
      4      -5.4737      1.00000
      5      -3.1037      1.00000
      6      -0.3395      1.00000
      7       2.7924      1.00123
      8       5.6110     -0.00000
      9       6.3633     -0.00000
     10       8.0491     -0.00000
     11       8.7658      0.00000
     12       8.8974      0.00000
     13       9.3373      0.00000
     14      10.0922      0.00000
     15      11.6137      0.00000
     16      12.5822      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6282      1.00000
      2      -8.7403      1.00000
      3      -7.3553      1.00000
      4      -5.4737      1.00000
      5      -3.1037      1.00000
      6      -0.3395      1.00000
      7       2.7924      1.00123
      8       5.6110     -0.00000
      9       6.3633     -0.00000
     10       8.0491     -0.00000
     11       8.7658      0.00000
     12       8.8974      0.00000
     13       9.3373      0.00000
     14      10.0922      0.00000
     15      11.6137      0.00000
     16      12.6905      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1227      1.00000
      2      -7.2336      1.00000
      3      -5.8430      1.00000
      4      -3.9533      1.00000
      5      -1.5716      1.00000
      6       1.1277      1.00000
      7       3.5978     -0.02578
      8       4.4354     -0.00000
      9       5.0249     -0.00000
     10       6.1022     -0.00000
     11       7.0738     -0.00000
     12       7.6522     -0.00000
     13       7.8598     -0.00000
     14       9.7368      0.00000
     15      10.1243      0.00000
     16      10.3528      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1227      1.00000
      2      -7.2336      1.00000
      3      -5.8430      1.00000
      4      -3.9533      1.00000
      5      -1.5716      1.00000
      6       1.1277      1.00000
      7       3.5978     -0.02578
      8       4.4354     -0.00000
      9       5.0249     -0.00000
     10       6.1022     -0.00000
     11       7.0738     -0.00000
     12       7.6522     -0.00000
     13       7.8598     -0.00000
     14       9.7368      0.00000
     15      10.1243      0.00000
     16      10.3528      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1227      1.00000
      2      -7.2336      1.00000
      3      -5.8430      1.00000
      4      -3.9533      1.00000
      5      -1.5716      1.00000
      6       1.1277      1.00000
      7       3.5978     -0.02578
      8       4.4354     -0.00000
      9       5.0249     -0.00000
     10       6.1022     -0.00000
     11       7.0738     -0.00000
     12       7.6522     -0.00000
     13       7.8598     -0.00000
     14       9.7368      0.00000
     15      10.1243      0.00000
     16      10.3528      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0080      1.00000
      2      -5.1192      1.00000
      3      -3.7268      1.00000
      4      -1.8551      1.00000
      5      -0.0720      1.00000
      6       0.3575      1.00000
      7       1.2188      1.00000
      8       2.4817      1.00000
      9       3.4010      0.10036
     10       4.2452     -0.00000
     11       6.2120     -0.00000
     12       6.5477     -0.00000
     13       8.5907     -0.00000
     14       9.0243      0.00000
     15       9.3839      0.00000
     16      10.6006      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0080      1.00000
      2      -5.1192      1.00000
      3      -3.7268      1.00000
      4      -1.8551      1.00000
      5      -0.0720      1.00000
      6       0.3575      1.00000
      7       1.2188      1.00000
      8       2.4817      1.00000
      9       3.4010      0.10036
     10       4.2452     -0.00000
     11       6.2120     -0.00000
     12       6.5477     -0.00000
     13       8.5907     -0.00000
     14       9.0243      0.00000
     15       9.3839      0.00000
     16      10.5987      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0080      1.00000
      2      -5.1192      1.00000
      3      -3.7268      1.00000
      4      -1.8551      1.00000
      5      -0.0720      1.00000
      6       0.3575      1.00000
      7       1.2188      1.00000
      8       2.4817      1.00000
      9       3.4010      0.10036
     10       4.2452     -0.00000
     11       6.2120     -0.00000
     12       6.5477     -0.00000
     13       8.5907     -0.00000
     14       9.0243      0.00000
     15       9.3839      0.00000
     16      10.5847      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3002      1.00000
      2      -3.2630      1.00000
      3      -2.4207      1.00000
      4      -2.3955      1.00000
      5      -1.2624      1.00000
      6      -0.8589      1.00000
      7       0.6949      1.00000
      8       1.3967      1.00000
      9       3.3717      0.18263
     10       3.4778     -0.01790
     11       5.7132     -0.00000
     12       6.0349     -0.00000
     13       8.3538     -0.00000
     14       8.8462      0.00000
     15      10.3734      0.00000
     16      10.5760      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3002      1.00000
      2      -3.2630      1.00000
      3      -2.4207      1.00000
      4      -2.3955      1.00000
      5      -1.2624      1.00000
      6      -0.8589      1.00000
      7       0.6949      1.00000
      8       1.3967      1.00000
      9       3.3717      0.18263
     10       3.4778     -0.01790
     11       5.7132     -0.00000
     12       6.0349     -0.00000
     13       8.3538     -0.00000
     14       8.8462      0.00000
     15      10.3257      0.00000
     16      10.5653      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3002      1.00000
      2      -3.2630      1.00000
      3      -2.4207      1.00000
      4      -2.3955      1.00000
      5      -1.2624      1.00000
      6      -0.8589      1.00000
      7       0.6949      1.00000
      8       1.3967      1.00000
      9       3.3717      0.18263
     10       3.4778     -0.01790
     11       5.7132     -0.00000
     12       6.0349     -0.00000
     13       8.3538     -0.00000
     14       8.8462      0.00000
     15      10.3263      0.00000
     16      10.5662      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9289      1.00000
      2      -9.0412      1.00000
      3      -7.6576      1.00000
      4      -5.7782      1.00000
      5      -3.4135      1.00000
      6      -0.6415      1.00000
      7       2.5019      1.00000
      8       5.3806     -0.00000
      9       6.1228     -0.00000
     10       8.6010     -0.00000
     11       8.6193     -0.00000
     12      10.5370      0.00000
     13      10.5826      0.00000
     14      11.0580      0.00000
     15      11.2048      0.00000
     16      12.0710      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9289      1.00000
      2      -9.0412      1.00000
      3      -7.6576      1.00000
      4      -5.7782      1.00000
      5      -3.4135      1.00000
      6      -0.6415      1.00000
      7       2.5019      1.00000
      8       5.3806     -0.00000
      9       6.1228     -0.00000
     10       8.6010     -0.00000
     11       8.6193     -0.00000
     12      10.5370      0.00000
     13      10.5826      0.00000
     14      11.0580      0.00000
     15      11.2048      0.00000
     16      12.0798      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9289      1.00000
      2      -9.0412      1.00000
      3      -7.6576      1.00000
      4      -5.7782      1.00000
      5      -3.4135      1.00000
      6      -0.6415      1.00000
      7       2.5019      1.00000
      8       5.3806     -0.00000
      9       6.1228     -0.00000
     10       8.6010     -0.00000
     11       8.6193     -0.00000
     12      10.5370      0.00000
     13      10.5826      0.00000
     14      11.0580      0.00000
     15      11.2048      0.00000
     16      12.0721      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7251      1.00000
      2      -7.8365      1.00000
      3      -6.4481      1.00000
      4      -4.5607      1.00000
      5      -2.1797      1.00000
      6       0.5568      1.00000
      7       3.6123     -0.02247
      8       5.8805     -0.00000
      9       6.7098     -0.00000
     10       7.0673     -0.00000
     11       7.2006     -0.00000
     12       8.2483     -0.00000
     13       8.8443      0.00000
     14       9.4098      0.00000
     15       9.7824      0.00000
     16       9.9685      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7251      1.00000
      2      -7.8365      1.00000
      3      -6.4481      1.00000
      4      -4.5607      1.00000
      5      -2.1797      1.00000
      6       0.5568      1.00000
      7       3.6123     -0.02247
      8       5.8805     -0.00000
      9       6.7098     -0.00000
     10       7.0673     -0.00000
     11       7.2006     -0.00000
     12       8.2483     -0.00000
     13       8.8443      0.00000
     14       9.4091      0.00000
     15       9.7788      0.00000
     16       9.9671      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7251      1.00000
      2      -7.8365      1.00000
      3      -6.4481      1.00000
      4      -4.5607      1.00000
      5      -2.1797      1.00000
      6       0.5568      1.00000
      7       3.6123     -0.02247
      8       5.8805     -0.00000
      9       6.7098     -0.00000
     10       7.0673     -0.00000
     11       7.2006     -0.00000
     12       8.2483     -0.00000
     13       8.8444      0.00000
     14       9.4107      0.00000
     15       9.7813      0.00000
     16       9.9570      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7251      1.00000
      2      -7.8365      1.00000
      3      -6.4481      1.00000
      4      -4.5607      1.00000
      5      -2.1797      1.00000
      6       0.5568      1.00000
      7       3.6123     -0.02247
      8       5.8805     -0.00000
      9       6.7098     -0.00000
     10       7.0673     -0.00000
     11       7.2006     -0.00000
     12       8.2483     -0.00000
     13       8.8443      0.00000
     14       9.4088      0.00000
     15       9.7803      0.00000
     16       9.9681      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7251      1.00000
      2      -7.8365      1.00000
      3      -6.4481      1.00000
      4      -4.5607      1.00000
      5      -2.1797      1.00000
      6       0.5568      1.00000
      7       3.6123     -0.02247
      8       5.8805     -0.00000
      9       6.7098     -0.00000
     10       7.0673     -0.00000
     11       7.2006     -0.00000
     12       8.2483     -0.00000
     13       8.8443      0.00000
     14       9.4085      0.00000
     15       9.7833      0.00000
     16       9.9594      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7251      1.00000
      2      -7.8365      1.00000
      3      -6.4481      1.00000
      4      -4.5607      1.00000
      5      -2.1797      1.00000
      6       0.5568      1.00000
      7       3.6123     -0.02247
      8       5.8805     -0.00000
      9       6.7098     -0.00000
     10       7.0673     -0.00000
     11       7.2006     -0.00000
     12       8.2483     -0.00000
     13       8.8443      0.00000
     14       9.4085      0.00000
     15       9.7810      0.00000
     16       9.9403      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9146      1.00000
      2      -6.0254      1.00000
      3      -4.6325      1.00000
      4      -2.7436      1.00000
      5      -0.3909      1.00000
      6       1.8541      1.00000
      7       2.4850      1.00000
      8       3.2441      0.68736
      9       4.4513     -0.00000
     10       5.4685     -0.00000
     11       6.1632     -0.00000
     12       7.5047     -0.00000
     13       8.0877     -0.00000
     14       8.3945     -0.00000
     15       8.6946     -0.00000
     16       8.9252      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9146      1.00000
      2      -6.0254      1.00000
      3      -4.6325      1.00000
      4      -2.7436      1.00000
      5      -0.3909      1.00000
      6       1.8541      1.00000
      7       2.4850      1.00000
      8       3.2441      0.68736
      9       4.4513     -0.00000
     10       5.4685     -0.00000
     11       6.1632     -0.00000
     12       7.5047     -0.00000
     13       8.0877     -0.00000
     14       8.3945     -0.00000
     15       8.6946     -0.00000
     16       8.9251      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9146      1.00000
      2      -6.0254      1.00000
      3      -4.6325      1.00000
      4      -2.7436      1.00000
      5      -0.3909      1.00000
      6       1.8541      1.00000
      7       2.4850      1.00000
      8       3.2441      0.68736
      9       4.4513     -0.00000
     10       5.4685     -0.00000
     11       6.1632     -0.00000
     12       7.5047     -0.00000
     13       8.0877     -0.00000
     14       8.3945     -0.00000
     15       8.6946     -0.00000
     16       8.9252      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9146      1.00000
      2      -6.0254      1.00000
      3      -4.6325      1.00000
      4      -2.7436      1.00000
      5      -0.3909      1.00000
      6       1.8541      1.00000
      7       2.4850      1.00000
      8       3.2441      0.68736
      9       4.4513     -0.00000
     10       5.4685     -0.00000
     11       6.1632     -0.00000
     12       7.5047     -0.00000
     13       8.0877     -0.00000
     14       8.3945     -0.00000
     15       8.6945     -0.00000
     16       8.9251      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9146      1.00000
      2      -6.0254      1.00000
      3      -4.6325      1.00000
      4      -2.7436      1.00000
      5      -0.3909      1.00000
      6       1.8541      1.00000
      7       2.4850      1.00000
      8       3.2441      0.68736
      9       4.4513     -0.00000
     10       5.4685     -0.00000
     11       6.1632     -0.00000
     12       7.5047     -0.00000
     13       8.0877     -0.00000
     14       8.3945     -0.00000
     15       8.6946     -0.00000
     16       8.9251      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9146      1.00000
      2      -6.0254      1.00000
      3      -4.6325      1.00000
      4      -2.7436      1.00000
      5      -0.3909      1.00000
      6       1.8541      1.00000
      7       2.4850      1.00000
      8       3.2441      0.68736
      9       4.4513     -0.00000
     10       5.4685     -0.00000
     11       6.1632     -0.00000
     12       7.5047     -0.00000
     13       8.0877     -0.00000
     14       8.3945     -0.00000
     15       8.6945     -0.00000
     16       8.9251      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4907      1.00000
      2      -3.6068      1.00000
      3      -2.2307      1.00000
      4      -1.4714      1.00000
      5      -0.7333      1.00000
      6      -0.3296      1.00000
      7       0.9106      1.00000
      8       2.2851      1.00000
      9       2.8669      1.00541
     10       4.7176     -0.00000
     11       5.0658     -0.00000
     12       6.9534     -0.00000
     13       7.4640     -0.00000
     14       7.7805     -0.00000
     15       8.4208     -0.00000
     16       9.3417      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4907      1.00000
      2      -3.6068      1.00000
      3      -2.2307      1.00000
      4      -1.4714      1.00000
      5      -0.7333      1.00000
      6      -0.3296      1.00000
      7       0.9106      1.00000
      8       2.2851      1.00000
      9       2.8669      1.00541
     10       4.7176     -0.00000
     11       5.0658     -0.00000
     12       6.9534     -0.00000
     13       7.4640     -0.00000
     14       7.7805     -0.00000
     15       8.4208     -0.00000
     16       9.3432      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4907      1.00000
      2      -3.6068      1.00000
      3      -2.2307      1.00000
      4      -1.4714      1.00000
      5      -0.7333      1.00000
      6      -0.3296      1.00000
      7       0.9106      1.00000
      8       2.2851      1.00000
      9       2.8669      1.00541
     10       4.7176     -0.00000
     11       5.0658     -0.00000
     12       6.9534     -0.00000
     13       7.4640     -0.00000
     14       7.7805     -0.00000
     15       8.4208     -0.00000
     16       9.3411      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4907      1.00000
      2      -3.6068      1.00000
      3      -2.2307      1.00000
      4      -1.4714      1.00000
      5      -0.7333      1.00000
      6      -0.3296      1.00000
      7       0.9106      1.00000
      8       2.2851      1.00000
      9       2.8669      1.00541
     10       4.7176     -0.00000
     11       5.0658     -0.00000
     12       6.9534     -0.00000
     13       7.4640     -0.00000
     14       7.7805     -0.00000
     15       8.4208     -0.00000
     16       9.3413      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4907      1.00000
      2      -3.6068      1.00000
      3      -2.2307      1.00000
      4      -1.4714      1.00000
      5      -0.7333      1.00000
      6      -0.3296      1.00000
      7       0.9106      1.00000
      8       2.2851      1.00000
      9       2.8669      1.00541
     10       4.7176     -0.00000
     11       5.0658     -0.00000
     12       6.9534     -0.00000
     13       7.4640     -0.00000
     14       7.7805     -0.00000
     15       8.4208     -0.00000
     16       9.3523      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4907      1.00000
      2      -3.6068      1.00000
      3      -2.2307      1.00000
      4      -1.4714      1.00000
      5      -0.7333      1.00000
      6      -0.3296      1.00000
      7       0.9106      1.00000
      8       2.2851      1.00000
      9       2.8669      1.00541
     10       4.7176     -0.00000
     11       5.0658     -0.00000
     12       6.9534     -0.00000
     13       7.4640     -0.00000
     14       7.7805     -0.00000
     15       8.4208     -0.00000
     16       9.3410      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2160      1.00000
      2      -6.3270      1.00000
      3      -4.9350      1.00000
      4      -3.0437      1.00000
      5      -0.6690      1.00000
      6       1.9791      1.00000
      7       4.3009     -0.00000
      8       4.7367     -0.00000
      9       5.3140     -0.00000
     10       5.5987     -0.00000
     11       6.0842     -0.00000
     12       6.6167     -0.00000
     13       7.1414     -0.00000
     14       7.8336     -0.00000
     15       8.3987     -0.00000
     16       8.6978     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2160      1.00000
      2      -6.3270      1.00000
      3      -4.9350      1.00000
      4      -3.0437      1.00000
      5      -0.6690      1.00000
      6       1.9791      1.00000
      7       4.3009     -0.00000
      8       4.7367     -0.00000
      9       5.3140     -0.00000
     10       5.5987     -0.00000
     11       6.0842     -0.00000
     12       6.6167     -0.00000
     13       7.1414     -0.00000
     14       7.8336     -0.00000
     15       8.3987     -0.00000
     16       8.7293     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2160      1.00000
      2      -6.3270      1.00000
      3      -4.9350      1.00000
      4      -3.0437      1.00000
      5      -0.6690      1.00000
      6       1.9791      1.00000
      7       4.3009     -0.00000
      8       4.7367     -0.00000
      9       5.3140     -0.00000
     10       5.5987     -0.00000
     11       6.0842     -0.00000
     12       6.6167     -0.00000
     13       7.1414     -0.00000
     14       7.8336     -0.00000
     15       8.3989     -0.00000
     16       8.6946     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0936      1.00000
      2      -4.2079      1.00000
      3      -2.8217      1.00000
      4      -0.9609      1.00000
      5       0.8231      1.00000
      6       1.2256      1.00000
      7       2.0733      1.00000
      8       3.2553      0.64427
      9       3.7537     -0.00247
     10       4.2896     -0.00000
     11       4.7296     -0.00000
     12       5.1901     -0.00000
     13       6.2498     -0.00000
     14       7.2300     -0.00000
     15       7.5724     -0.00000
     16       7.9961     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0936      1.00000
      2      -4.2079      1.00000
      3      -2.8217      1.00000
      4      -0.9609      1.00000
      5       0.8231      1.00000
      6       1.2256      1.00000
      7       2.0733      1.00000
      8       3.2553      0.64427
      9       3.7537     -0.00247
     10       4.2896     -0.00000
     11       4.7296     -0.00000
     12       5.1901     -0.00000
     13       6.2498     -0.00000
     14       7.2300     -0.00000
     15       7.5724     -0.00000
     16       7.9961     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0936      1.00000
      2      -4.2079      1.00000
      3      -2.8217      1.00000
      4      -0.9609      1.00000
      5       0.8231      1.00000
      6       1.2256      1.00000
      7       2.0733      1.00000
      8       3.2553      0.64427
      9       3.7537     -0.00247
     10       4.2896     -0.00000
     11       4.7296     -0.00000
     12       5.1901     -0.00000
     13       6.2498     -0.00000
     14       7.2300     -0.00000
     15       7.5724     -0.00000
     16       7.9961     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0936      1.00000
      2      -4.2079      1.00000
      3      -2.8217      1.00000
      4      -0.9609      1.00000
      5       0.8231      1.00000
      6       1.2256      1.00000
      7       2.0733      1.00000
      8       3.2553      0.64427
      9       3.7537     -0.00247
     10       4.2896     -0.00000
     11       4.7296     -0.00000
     12       5.1901     -0.00000
     13       6.2498     -0.00000
     14       7.2300     -0.00000
     15       7.5724     -0.00000
     16       7.9961     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0936      1.00000
      2      -4.2079      1.00000
      3      -2.8217      1.00000
      4      -0.9609      1.00000
      5       0.8231      1.00000
      6       1.2256      1.00000
      7       2.0733      1.00000
      8       3.2553      0.64427
      9       3.7537     -0.00247
     10       4.2896     -0.00000
     11       4.7296     -0.00000
     12       5.1901     -0.00000
     13       6.2498     -0.00000
     14       7.2300     -0.00000
     15       7.5724     -0.00000
     16       7.9961     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0936      1.00000
      2      -4.2079      1.00000
      3      -2.8217      1.00000
      4      -0.9609      1.00000
      5       0.8231      1.00000
      6       1.2256      1.00000
      7       2.0733      1.00000
      8       3.2553      0.64427
      9       3.7537     -0.00247
     10       4.2896     -0.00000
     11       4.7296     -0.00000
     12       5.1901     -0.00000
     13       6.2498     -0.00000
     14       7.2300     -0.00000
     15       7.5724     -0.00000
     16       7.9961     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.3819      1.00000
      2      -2.3408      1.00000
      3      -1.5004      1.00000
      4      -1.4955      1.00000
      5      -0.3780      1.00000
      6       0.0247      1.00000
      7       1.5554      1.00000
      8       2.2345      1.00000
      9       3.4190      0.05891
     10       3.6905     -0.00796
     11       4.4047     -0.00000
     12       5.1220     -0.00000
     13       6.0928     -0.00000
     14       6.6841     -0.00000
     15       6.9324     -0.00000
     16       7.6906     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3819      1.00000
      2      -2.3408      1.00000
      3      -1.5004      1.00000
      4      -1.4955      1.00000
      5      -0.3780      1.00000
      6       0.0247      1.00000
      7       1.5554      1.00000
      8       2.2345      1.00000
      9       3.4190      0.05891
     10       3.6905     -0.00796
     11       4.4047     -0.00000
     12       5.1220     -0.00000
     13       6.0928     -0.00000
     14       6.6841     -0.00000
     15       6.9324     -0.00000
     16       7.6906     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3819      1.00000
      2      -2.3408      1.00000
      3      -1.5004      1.00000
      4      -1.4955      1.00000
      5      -0.3780      1.00000
      6       0.0247      1.00000
      7       1.5554      1.00000
      8       2.2345      1.00000
      9       3.4190      0.05891
     10       3.6905     -0.00796
     11       4.4047     -0.00000
     12       5.1220     -0.00000
     13       6.0928     -0.00000
     14       6.6841     -0.00000
     15       6.9324     -0.00000
     16       7.6906     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6576      1.00000
      2      -1.7897      1.00000
      3      -0.4572      1.00000
      4       0.3195      1.00000
      5       0.3733      1.00000
      6       0.9548      1.00000
      7       1.1322      1.00000
      8       1.4333      1.00000
      9       2.5595      1.00000
     10       2.5904      1.00000
     11       4.4089     -0.00000
     12       4.4759     -0.00000
     13       5.0901     -0.00000
     14       6.4633     -0.00000
     15       6.9442     -0.00000
     16       6.9800     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.6576      1.00000
      2      -1.7897      1.00000
      3      -0.4572      1.00000
      4       0.3195      1.00000
      5       0.3733      1.00000
      6       0.9548      1.00000
      7       1.1322      1.00000
      8       1.4333      1.00000
      9       2.5595      1.00000
     10       2.5904      1.00000
     11       4.4089     -0.00000
     12       4.4759     -0.00000
     13       5.0901     -0.00000
     14       6.4633     -0.00000
     15       6.9442     -0.00000
     16       6.9800     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6576      1.00000
      2      -1.7897      1.00000
      3      -0.4572      1.00000
      4       0.3195      1.00000
      5       0.3733      1.00000
      6       0.9548      1.00000
      7       1.1322      1.00000
      8       1.4333      1.00000
      9       2.5595      1.00000
     10       2.5904      1.00000
     11       4.4089     -0.00000
     12       4.4759     -0.00000
     13       5.0901     -0.00000
     14       6.4633     -0.00000
     15       6.9442     -0.00000
     16       6.9800     -0.00000
 Fermi energy:         3.2892718704

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8307      1.00000
      2      -9.9437      1.00000
      3      -8.5640      1.00000
      4      -6.6921      1.00000
      5      -4.3463      1.00000
      6      -1.5524      1.00000
      7       1.5896      1.00000
      8       4.6049     -0.00000
      9       5.3733     -0.00000
     10       7.9080     -0.00000
     11       7.9676     -0.00000
     12      11.8828      0.00000
     13      12.1674      0.00000
     14      16.1241      0.00000
     15      16.1430      0.00000
     16      16.2936      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5301      1.00000
      2      -9.6430      1.00000
      3      -8.2619      1.00000
      4      -6.3874      1.00000
      5      -4.0349      1.00000
      6      -1.2482      1.00000
      7       1.8987      1.00000
      8       4.8686     -0.00000
      9       5.6247     -0.00000
     10       8.1496     -0.00000
     11       8.2051     -0.00000
     12      12.0305      0.00000
     13      12.2821      0.00000
     14      12.5163      0.00000
     15      13.2695      0.00000
     16      14.1751      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5301      1.00000
      2      -9.6430      1.00000
      3      -8.2619      1.00000
      4      -6.3874      1.00000
      5      -4.0349      1.00000
      6      -1.2482      1.00000
      7       1.8987      1.00000
      8       4.8686     -0.00000
      9       5.6247     -0.00000
     10       8.1496     -0.00000
     11       8.2051     -0.00000
     12      12.0305      0.00000
     13      12.2821      0.00000
     14      12.5163      0.00000
     15      13.2694      0.00000
     16      14.0742      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5301      1.00000
      2      -9.6430      1.00000
      3      -8.2619      1.00000
      4      -6.3874      1.00000
      5      -4.0349      1.00000
      6      -1.2482      1.00000
      7       1.8987      1.00000
      8       4.8686     -0.00000
      9       5.6247     -0.00000
     10       8.1496     -0.00000
     11       8.2051     -0.00000
     12      12.0305      0.00000
     13      12.2821      0.00000
     14      12.5163      0.00000
     15      13.2695      0.00000
     16      14.1424      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6282      1.00000
      2      -8.7403      1.00000
      3      -7.3553      1.00000
      4      -5.4737      1.00000
      5      -3.1037      1.00000
      6      -0.3395      1.00000
      7       2.7924      1.00123
      8       5.6110     -0.00000
      9       6.3633     -0.00000
     10       8.0491     -0.00000
     11       8.7657      0.00000
     12       8.8974      0.00000
     13       9.3373      0.00000
     14      10.0922      0.00000
     15      11.6139      0.00000
     16      12.4675      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6282      1.00000
      2      -8.7403      1.00000
      3      -7.3553      1.00000
      4      -5.4737      1.00000
      5      -3.1037      1.00000
      6      -0.3395      1.00000
      7       2.7924      1.00123
      8       5.6110     -0.00000
      9       6.3633     -0.00000
     10       8.0491     -0.00000
     11       8.7657      0.00000
     12       8.8974      0.00000
     13       9.3373      0.00000
     14      10.0922      0.00000
     15      11.6137      0.00000
     16      12.6873      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6282      1.00000
      2      -8.7403      1.00000
      3      -7.3553      1.00000
      4      -5.4737      1.00000
      5      -3.1037      1.00000
      6      -0.3395      1.00000
      7       2.7924      1.00123
      8       5.6110     -0.00000
      9       6.3633     -0.00000
     10       8.0491     -0.00000
     11       8.7657      0.00000
     12       8.8974      0.00000
     13       9.3373      0.00000
     14      10.0922      0.00000
     15      11.6137      0.00000
     16      12.4487      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1227      1.00000
      2      -7.2336      1.00000
      3      -5.8430      1.00000
      4      -3.9533      1.00000
      5      -1.5716      1.00000
      6       1.1277      1.00000
      7       3.5978     -0.02578
      8       4.4354     -0.00000
      9       5.0249     -0.00000
     10       6.1022     -0.00000
     11       7.0738     -0.00000
     12       7.6522     -0.00000
     13       7.8598     -0.00000
     14       9.7368      0.00000
     15      10.1243      0.00000
     16      10.3528      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1227      1.00000
      2      -7.2336      1.00000
      3      -5.8430      1.00000
      4      -3.9533      1.00000
      5      -1.5716      1.00000
      6       1.1277      1.00000
      7       3.5978     -0.02578
      8       4.4354     -0.00000
      9       5.0249     -0.00000
     10       6.1022     -0.00000
     11       7.0738     -0.00000
     12       7.6522     -0.00000
     13       7.8598     -0.00000
     14       9.7368      0.00000
     15      10.1243      0.00000
     16      10.3528      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1227      1.00000
      2      -7.2336      1.00000
      3      -5.8430      1.00000
      4      -3.9533      1.00000
      5      -1.5716      1.00000
      6       1.1277      1.00000
      7       3.5978     -0.02578
      8       4.4354     -0.00000
      9       5.0249     -0.00000
     10       6.1022     -0.00000
     11       7.0738     -0.00000
     12       7.6522     -0.00000
     13       7.8598     -0.00000
     14       9.7368      0.00000
     15      10.1243      0.00000
     16      10.3528      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0080      1.00000
      2      -5.1192      1.00000
      3      -3.7268      1.00000
      4      -1.8551      1.00000
      5      -0.0720      1.00000
      6       0.3575      1.00000
      7       1.2188      1.00000
      8       2.4817      1.00000
      9       3.4010      0.10036
     10       4.2452     -0.00000
     11       6.2120     -0.00000
     12       6.5477     -0.00000
     13       8.5907     -0.00000
     14       9.0243      0.00000
     15       9.3839      0.00000
     16      10.5681      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0080      1.00000
      2      -5.1192      1.00000
      3      -3.7268      1.00000
      4      -1.8551      1.00000
      5      -0.0720      1.00000
      6       0.3575      1.00000
      7       1.2188      1.00000
      8       2.4817      1.00000
      9       3.4010      0.10036
     10       4.2452     -0.00000
     11       6.2120     -0.00000
     12       6.5477     -0.00000
     13       8.5907     -0.00000
     14       9.0243      0.00000
     15       9.3839      0.00000
     16      10.5951      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0080      1.00000
      2      -5.1192      1.00000
      3      -3.7268      1.00000
      4      -1.8551      1.00000
      5      -0.0720      1.00000
      6       0.3575      1.00000
      7       1.2188      1.00000
      8       2.4817      1.00000
      9       3.4010      0.10036
     10       4.2452     -0.00000
     11       6.2120     -0.00000
     12       6.5477     -0.00000
     13       8.5907     -0.00000
     14       9.0243      0.00000
     15       9.3839      0.00000
     16      10.5636      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3002      1.00000
      2      -3.2630      1.00000
      3      -2.4207      1.00000
      4      -2.3955      1.00000
      5      -1.2624      1.00000
      6      -0.8589      1.00000
      7       0.6949      1.00000
      8       1.3967      1.00000
      9       3.3717      0.18263
     10       3.4778     -0.01790
     11       5.7132     -0.00000
     12       6.0349     -0.00000
     13       8.3538     -0.00000
     14       8.8462      0.00000
     15      10.3293      0.00000
     16      10.5745      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3002      1.00000
      2      -3.2630      1.00000
      3      -2.4207      1.00000
      4      -2.3955      1.00000
      5      -1.2624      1.00000
      6      -0.8589      1.00000
      7       0.6949      1.00000
      8       1.3967      1.00000
      9       3.3717      0.18263
     10       3.4778     -0.01790
     11       5.7132     -0.00000
     12       6.0349     -0.00000
     13       8.3538     -0.00000
     14       8.8462      0.00000
     15      10.3256      0.00000
     16      10.5653      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3002      1.00000
      2      -3.2630      1.00000
      3      -2.4207      1.00000
      4      -2.3955      1.00000
      5      -1.2624      1.00000
      6      -0.8589      1.00000
      7       0.6949      1.00000
      8       1.3967      1.00000
      9       3.3717      0.18263
     10       3.4778     -0.01790
     11       5.7132     -0.00000
     12       6.0349     -0.00000
     13       8.3538     -0.00000
     14       8.8462      0.00000
     15      10.3258      0.00000
     16      10.5652      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9289      1.00000
      2      -9.0412      1.00000
      3      -7.6576      1.00000
      4      -5.7782      1.00000
      5      -3.4135      1.00000
      6      -0.6415      1.00000
      7       2.5018      1.00000
      8       5.3806     -0.00000
      9       6.1228     -0.00000
     10       8.6010     -0.00000
     11       8.6193     -0.00000
     12      10.5370      0.00000
     13      10.5826      0.00000
     14      11.0580      0.00000
     15      11.2048      0.00000
     16      12.0729      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9289      1.00000
      2      -9.0412      1.00000
      3      -7.6576      1.00000
      4      -5.7782      1.00000
      5      -3.4135      1.00000
      6      -0.6415      1.00000
      7       2.5018      1.00000
      8       5.3806     -0.00000
      9       6.1228     -0.00000
     10       8.6010     -0.00000
     11       8.6193     -0.00000
     12      10.5370      0.00000
     13      10.5826      0.00000
     14      11.0580      0.00000
     15      11.2048      0.00000
     16      12.0705      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9289      1.00000
      2      -9.0412      1.00000
      3      -7.6576      1.00000
      4      -5.7782      1.00000
      5      -3.4135      1.00000
      6      -0.6415      1.00000
      7       2.5018      1.00000
      8       5.3806     -0.00000
      9       6.1228     -0.00000
     10       8.6010     -0.00000
     11       8.6193     -0.00000
     12      10.5370      0.00000
     13      10.5826      0.00000
     14      11.0580      0.00000
     15      11.2047      0.00000
     16      12.0812      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7251      1.00000
      2      -7.8365      1.00000
      3      -6.4481      1.00000
      4      -4.5607      1.00000
      5      -2.1797      1.00000
      6       0.5568      1.00000
      7       3.6123     -0.02247
      8       5.8805     -0.00000
      9       6.7098     -0.00000
     10       7.0673     -0.00000
     11       7.2006     -0.00000
     12       8.2483     -0.00000
     13       8.8443      0.00000
     14       9.4085      0.00000
     15       9.7812      0.00000
     16       9.9643      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7251      1.00000
      2      -7.8365      1.00000
      3      -6.4481      1.00000
      4      -4.5607      1.00000
      5      -2.1797      1.00000
      6       0.5568      1.00000
      7       3.6123     -0.02247
      8       5.8805     -0.00000
      9       6.7098     -0.00000
     10       7.0673     -0.00000
     11       7.2006     -0.00000
     12       8.2482     -0.00000
     13       8.8443      0.00000
     14       9.4085      0.00000
     15       9.7835      0.00000
     16       9.9656      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7251      1.00000
      2      -7.8365      1.00000
      3      -6.4481      1.00000
      4      -4.5607      1.00000
      5      -2.1797      1.00000
      6       0.5568      1.00000
      7       3.6123     -0.02247
      8       5.8805     -0.00000
      9       6.7098     -0.00000
     10       7.0673     -0.00000
     11       7.2006     -0.00000
     12       8.2483     -0.00000
     13       8.8443      0.00000
     14       9.4110      0.00000
     15       9.7824      0.00000
     16       9.9635      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7251      1.00000
      2      -7.8365      1.00000
      3      -6.4481      1.00000
      4      -4.5607      1.00000
      5      -2.1797      1.00000
      6       0.5568      1.00000
      7       3.6123     -0.02247
      8       5.8805     -0.00000
      9       6.7098     -0.00000
     10       7.0673     -0.00000
     11       7.2006     -0.00000
     12       8.2483     -0.00000
     13       8.8444      0.00000
     14       9.4093      0.00000
     15       9.7821      0.00000
     16       9.9684      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7251      1.00000
      2      -7.8365      1.00000
      3      -6.4481      1.00000
      4      -4.5607      1.00000
      5      -2.1797      1.00000
      6       0.5568      1.00000
      7       3.6123     -0.02247
      8       5.8805     -0.00000
      9       6.7098     -0.00000
     10       7.0673     -0.00000
     11       7.2006     -0.00000
     12       8.2483     -0.00000
     13       8.8443      0.00000
     14       9.4086      0.00000
     15       9.7788      0.00000
     16       9.9655      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7251      1.00000
      2      -7.8365      1.00000
      3      -6.4481      1.00000
      4      -4.5607      1.00000
      5      -2.1797      1.00000
      6       0.5568      1.00000
      7       3.6123     -0.02247
      8       5.8805     -0.00000
      9       6.7098     -0.00000
     10       7.0673     -0.00000
     11       7.2006     -0.00000
     12       8.2483     -0.00000
     13       8.8443      0.00000
     14       9.4085      0.00000
     15       9.7874      0.00000
     16       9.9648      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9146      1.00000
      2      -6.0254      1.00000
      3      -4.6325      1.00000
      4      -2.7436      1.00000
      5      -0.3909      1.00000
      6       1.8541      1.00000
      7       2.4850      1.00000
      8       3.2441      0.68737
      9       4.4513     -0.00000
     10       5.4685     -0.00000
     11       6.1632     -0.00000
     12       7.5047     -0.00000
     13       8.0877     -0.00000
     14       8.3945     -0.00000
     15       8.6945     -0.00000
     16       8.9251      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9146      1.00000
      2      -6.0254      1.00000
      3      -4.6325      1.00000
      4      -2.7436      1.00000
      5      -0.3909      1.00000
      6       1.8541      1.00000
      7       2.4850      1.00000
      8       3.2441      0.68737
      9       4.4513     -0.00000
     10       5.4684     -0.00000
     11       6.1632     -0.00000
     12       7.5047     -0.00000
     13       8.0877     -0.00000
     14       8.3945     -0.00000
     15       8.6946     -0.00000
     16       8.9251      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9146      1.00000
      2      -6.0254      1.00000
      3      -4.6325      1.00000
      4      -2.7436      1.00000
      5      -0.3909      1.00000
      6       1.8541      1.00000
      7       2.4850      1.00000
      8       3.2441      0.68737
      9       4.4513     -0.00000
     10       5.4685     -0.00000
     11       6.1632     -0.00000
     12       7.5047     -0.00000
     13       8.0877     -0.00000
     14       8.3945     -0.00000
     15       8.6945     -0.00000
     16       8.9251      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9146      1.00000
      2      -6.0254      1.00000
      3      -4.6325      1.00000
      4      -2.7436      1.00000
      5      -0.3909      1.00000
      6       1.8541      1.00000
      7       2.4850      1.00000
      8       3.2441      0.68737
      9       4.4513     -0.00000
     10       5.4685     -0.00000
     11       6.1632     -0.00000
     12       7.5047     -0.00000
     13       8.0877     -0.00000
     14       8.3945     -0.00000
     15       8.6945     -0.00000
     16       8.9251      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9146      1.00000
      2      -6.0254      1.00000
      3      -4.6325      1.00000
      4      -2.7436      1.00000
      5      -0.3909      1.00000
      6       1.8541      1.00000
      7       2.4850      1.00000
      8       3.2441      0.68737
      9       4.4513     -0.00000
     10       5.4685     -0.00000
     11       6.1632     -0.00000
     12       7.5047     -0.00000
     13       8.0877     -0.00000
     14       8.3945     -0.00000
     15       8.6945     -0.00000
     16       8.9251      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9146      1.00000
      2      -6.0254      1.00000
      3      -4.6325      1.00000
      4      -2.7436      1.00000
      5      -0.3909      1.00000
      6       1.8541      1.00000
      7       2.4850      1.00000
      8       3.2441      0.68737
      9       4.4513     -0.00000
     10       5.4684     -0.00000
     11       6.1632     -0.00000
     12       7.5047     -0.00000
     13       8.0877     -0.00000
     14       8.3945     -0.00000
     15       8.6946     -0.00000
     16       8.9251      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4907      1.00000
      2      -3.6068      1.00000
      3      -2.2307      1.00000
      4      -1.4714      1.00000
      5      -0.7333      1.00000
      6      -0.3296      1.00000
      7       0.9106      1.00000
      8       2.2851      1.00000
      9       2.8669      1.00541
     10       4.7176     -0.00000
     11       5.0658     -0.00000
     12       6.9534     -0.00000
     13       7.4640     -0.00000
     14       7.7805     -0.00000
     15       8.4208     -0.00000
     16       9.3418      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4907      1.00000
      2      -3.6068      1.00000
      3      -2.2307      1.00000
      4      -1.4714      1.00000
      5      -0.7333      1.00000
      6      -0.3296      1.00000
      7       0.9106      1.00000
      8       2.2851      1.00000
      9       2.8669      1.00541
     10       4.7176     -0.00000
     11       5.0658     -0.00000
     12       6.9534     -0.00000
     13       7.4640     -0.00000
     14       7.7805     -0.00000
     15       8.4208     -0.00000
     16       9.3441      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4907      1.00000
      2      -3.6068      1.00000
      3      -2.2307      1.00000
      4      -1.4714      1.00000
      5      -0.7333      1.00000
      6      -0.3296      1.00000
      7       0.9106      1.00000
      8       2.2851      1.00000
      9       2.8669      1.00541
     10       4.7176     -0.00000
     11       5.0658     -0.00000
     12       6.9534     -0.00000
     13       7.4640     -0.00000
     14       7.7805     -0.00000
     15       8.4208     -0.00000
     16       9.3440      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4907      1.00000
      2      -3.6068      1.00000
      3      -2.2307      1.00000
      4      -1.4714      1.00000
      5      -0.7333      1.00000
      6      -0.3296      1.00000
      7       0.9106      1.00000
      8       2.2851      1.00000
      9       2.8669      1.00541
     10       4.7176     -0.00000
     11       5.0658     -0.00000
     12       6.9534     -0.00000
     13       7.4640     -0.00000
     14       7.7805     -0.00000
     15       8.4208     -0.00000
     16       9.3410      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4907      1.00000
      2      -3.6068      1.00000
      3      -2.2307      1.00000
      4      -1.4714      1.00000
      5      -0.7333      1.00000
      6      -0.3296      1.00000
      7       0.9106      1.00000
      8       2.2851      1.00000
      9       2.8669      1.00541
     10       4.7176     -0.00000
     11       5.0658     -0.00000
     12       6.9534     -0.00000
     13       7.4640     -0.00000
     14       7.7805     -0.00000
     15       8.4208     -0.00000
     16       9.3410      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4907      1.00000
      2      -3.6068      1.00000
      3      -2.2307      1.00000
      4      -1.4714      1.00000
      5      -0.7333      1.00000
      6      -0.3296      1.00000
      7       0.9106      1.00000
      8       2.2851      1.00000
      9       2.8669      1.00541
     10       4.7176     -0.00000
     11       5.0658     -0.00000
     12       6.9534     -0.00000
     13       7.4640     -0.00000
     14       7.7805     -0.00000
     15       8.4208     -0.00000
     16       9.3419      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2160      1.00000
      2      -6.3270      1.00000
      3      -4.9350      1.00000
      4      -3.0437      1.00000
      5      -0.6690      1.00000
      6       1.9791      1.00000
      7       4.3009     -0.00000
      8       4.7367     -0.00000
      9       5.3140     -0.00000
     10       5.5987     -0.00000
     11       6.0842     -0.00000
     12       6.6167     -0.00000
     13       7.1414     -0.00000
     14       7.8336     -0.00000
     15       8.3989     -0.00000
     16       8.7276     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2160      1.00000
      2      -6.3270      1.00000
      3      -4.9350      1.00000
      4      -3.0437      1.00000
      5      -0.6690      1.00000
      6       1.9791      1.00000
      7       4.3009     -0.00000
      8       4.7367     -0.00000
      9       5.3140     -0.00000
     10       5.5987     -0.00000
     11       6.0842     -0.00000
     12       6.6167     -0.00000
     13       7.1414     -0.00000
     14       7.8336     -0.00000
     15       8.3987     -0.00000
     16       8.6989     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2160      1.00000
      2      -6.3270      1.00000
      3      -4.9350      1.00000
      4      -3.0437      1.00000
      5      -0.6690      1.00000
      6       1.9791      1.00000
      7       4.3009     -0.00000
      8       4.7367     -0.00000
      9       5.3140     -0.00000
     10       5.5987     -0.00000
     11       6.0842     -0.00000
     12       6.6167     -0.00000
     13       7.1414     -0.00000
     14       7.8336     -0.00000
     15       8.3987     -0.00000
     16       8.7582      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0936      1.00000
      2      -4.2079      1.00000
      3      -2.8217      1.00000
      4      -0.9609      1.00000
      5       0.8231      1.00000
      6       1.2256      1.00000
      7       2.0733      1.00000
      8       3.2553      0.64428
      9       3.7537     -0.00248
     10       4.2896     -0.00000
     11       4.7296     -0.00000
     12       5.1901     -0.00000
     13       6.2498     -0.00000
     14       7.2300     -0.00000
     15       7.5724     -0.00000
     16       7.9961     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0936      1.00000
      2      -4.2079      1.00000
      3      -2.8217      1.00000
      4      -0.9609      1.00000
      5       0.8231      1.00000
      6       1.2256      1.00000
      7       2.0733      1.00000
      8       3.2553      0.64428
      9       3.7537     -0.00248
     10       4.2896     -0.00000
     11       4.7296     -0.00000
     12       5.1901     -0.00000
     13       6.2498     -0.00000
     14       7.2300     -0.00000
     15       7.5724     -0.00000
     16       7.9961     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0936      1.00000
      2      -4.2079      1.00000
      3      -2.8217      1.00000
      4      -0.9609      1.00000
      5       0.8231      1.00000
      6       1.2256      1.00000
      7       2.0733      1.00000
      8       3.2553      0.64428
      9       3.7537     -0.00248
     10       4.2896     -0.00000
     11       4.7296     -0.00000
     12       5.1901     -0.00000
     13       6.2498     -0.00000
     14       7.2300     -0.00000
     15       7.5724     -0.00000
     16       7.9961     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0936      1.00000
      2      -4.2079      1.00000
      3      -2.8217      1.00000
      4      -0.9609      1.00000
      5       0.8231      1.00000
      6       1.2256      1.00000
      7       2.0733      1.00000
      8       3.2553      0.64428
      9       3.7537     -0.00248
     10       4.2896     -0.00000
     11       4.7296     -0.00000
     12       5.1901     -0.00000
     13       6.2498     -0.00000
     14       7.2300     -0.00000
     15       7.5724     -0.00000
     16       7.9961     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0936      1.00000
      2      -4.2079      1.00000
      3      -2.8217      1.00000
      4      -0.9609      1.00000
      5       0.8231      1.00000
      6       1.2256      1.00000
      7       2.0733      1.00000
      8       3.2553      0.64428
      9       3.7537     -0.00248
     10       4.2896     -0.00000
     11       4.7296     -0.00000
     12       5.1901     -0.00000
     13       6.2498     -0.00000
     14       7.2300     -0.00000
     15       7.5724     -0.00000
     16       7.9961     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0936      1.00000
      2      -4.2079      1.00000
      3      -2.8217      1.00000
      4      -0.9609      1.00000
      5       0.8231      1.00000
      6       1.2256      1.00000
      7       2.0733      1.00000
      8       3.2553      0.64428
      9       3.7537     -0.00248
     10       4.2896     -0.00000
     11       4.7296     -0.00000
     12       5.1901     -0.00000
     13       6.2498     -0.00000
     14       7.2300     -0.00000
     15       7.5724     -0.00000
     16       7.9961     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.3819      1.00000
      2      -2.3408      1.00000
      3      -1.5004      1.00000
      4      -1.4955      1.00000
      5      -0.3780      1.00000
      6       0.0247      1.00000
      7       1.5554      1.00000
      8       2.2345      1.00000
      9       3.4190      0.05891
     10       3.6905     -0.00796
     11       4.4047     -0.00000
     12       5.1220     -0.00000
     13       6.0928     -0.00000
     14       6.6841     -0.00000
     15       6.9324     -0.00000
     16       7.6906     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3819      1.00000
      2      -2.3408      1.00000
      3      -1.5004      1.00000
      4      -1.4955      1.00000
      5      -0.3780      1.00000
      6       0.0247      1.00000
      7       1.5554      1.00000
      8       2.2345      1.00000
      9       3.4190      0.05891
     10       3.6905     -0.00796
     11       4.4047     -0.00000
     12       5.1220     -0.00000
     13       6.0928     -0.00000
     14       6.6841     -0.00000
     15       6.9324     -0.00000
     16       7.6906     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3819      1.00000
      2      -2.3408      1.00000
      3      -1.5004      1.00000
      4      -1.4955      1.00000
      5      -0.3780      1.00000
      6       0.0247      1.00000
      7       1.5554      1.00000
      8       2.2345      1.00000
      9       3.4190      0.05891
     10       3.6905     -0.00796
     11       4.4047     -0.00000
     12       5.1220     -0.00000
     13       6.0928     -0.00000
     14       6.6841     -0.00000
     15       6.9324     -0.00000
     16       7.6906     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6576      1.00000
      2      -1.7897      1.00000
      3      -0.4572      1.00000
      4       0.3195      1.00000
      5       0.3733      1.00000
      6       0.9548      1.00000
      7       1.1322      1.00000
      8       1.4333      1.00000
      9       2.5595      1.00000
     10       2.5904      1.00000
     11       4.4089     -0.00000
     12       4.4759     -0.00000
     13       5.0901     -0.00000
     14       6.4633     -0.00000
     15       6.9442     -0.00000
     16       6.9800     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.6576      1.00000
      2      -1.7897      1.00000
      3      -0.4572      1.00000
      4       0.3195      1.00000
      5       0.3733      1.00000
      6       0.9548      1.00000
      7       1.1322      1.00000
      8       1.4333      1.00000
      9       2.5595      1.00000
     10       2.5904      1.00000
     11       4.4089     -0.00000
     12       4.4759     -0.00000
     13       5.0901     -0.00000
     14       6.4633     -0.00000
     15       6.9442     -0.00000
     16       6.9800     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6576      1.00000
      2      -1.7897      1.00000
      3      -0.4572      1.00000
      4       0.3195      1.00000
      5       0.3733      1.00000
      6       0.9548      1.00000
      7       1.1322      1.00000
      8       1.4333      1.00000
      9       2.5595      1.00000
     10       2.5904      1.00000
     11       4.4089     -0.00000
     12       4.4759     -0.00000
     13       5.0901     -0.00000
     14       6.4633     -0.00000
     15       6.9442     -0.00000
     16       6.9800     -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
  8.062  13.762   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.762  23.486   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.760   0.000   0.000
 -0.006  -0.010   0.000   5.470  -0.000   0.000  15.768  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.760
 pseudopotential strength for first ion, spin component:           2
  8.062  13.762   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.762  23.486   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.760  -0.000   0.000
 -0.006  -0.010   0.000   5.470  -0.000  -0.000  15.768  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.760
 total augmentation occupancy for first ion, spin component:           1
117.765 -62.889   0.000  -0.070  -0.000  -0.000  -0.024   0.000
-62.889  33.584  -0.000   0.029   0.000   0.000   0.014  -0.000
  0.000  -0.000   2.103  -0.000  -0.000  -0.326   0.000   0.000
 -0.070   0.029  -0.000   1.631   0.000   0.000  -0.251  -0.000
 -0.000   0.000  -0.000   0.000   2.103   0.000  -0.000  -0.326
 -0.000   0.000  -0.326   0.000   0.000   0.051  -0.000  -0.000
 -0.024   0.014   0.000  -0.251  -0.000  -0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.326  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    201.9841: real time    203.4148
    FORNL :  cpu time      0.4501: real time      0.4556
    FORCOR:  cpu time      1.9621: real time      1.9735
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.967E-07 -.144E-05 0.181E+03   0.437E-13 0.275E-13 -.180E+03   -.521E-06 0.138E-05 -.125E+01
   -.217E-06 0.262E-06 0.892E+02   -.302E-14 0.489E-14 -.894E+02   -.264E-06 -.288E-06 0.327E+00
   -.977E-06 0.121E-05 -.526E+00   -.131E-12 -.820E-13 0.531E+00   0.101E-05 -.124E-05 0.115E-01
   -.114E-05 0.711E-06 -.902E+02   0.123E-12 0.758E-13 0.903E+02   0.133E-05 -.959E-06 -.128E+00
   0.119E-05 -.896E-06 -.179E+03   -.418E-13 -.230E-13 0.178E+03   -.106E-05 0.123E-05 0.106E+01
 -----------------------------------------------------------------------------------------------
   -.230E-06 0.306E-06 -.510E-02   -.971E-14 0.313E-14 0.000E+00   0.493E-06 0.123E-06 0.191E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000000     -0.118364
      0.00000      0.00000      2.33311        -0.000000     -0.000000      0.109060
      1.42873      0.82488      4.69087        -0.000000     -0.000000      0.013069
      2.85746      1.64976      7.04923         0.000001     -0.000000      0.005559
      0.00000      0.00000      9.42585         0.000000      0.000000     -0.009324
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.014875


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89907397 eV

  energy  without entropy=      -13.89015879  energy(sigma->0) =      -13.89610224
 
 d Force = 0.5457141E-07[-0.446E-06, 0.555E-06]  d Energy =-0.2899775E-05 0.295E-05
 d Force = 0.1175402E-01[ 0.118E-01, 0.118E-01]  d Ewald  = 0.1175402E-01-0.171E-11


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


    POTLOK:  cpu time      1.9620: real time      1.9733


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.139E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1785
 eigenvalue spectrum of G is  0.1785


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


    WAVPRE:  cpu time      0.0061: real time      0.0467
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0683: real time      0.0686
    POTLOK:  cpu time      1.9640: real time      1.9759
    EDDIAG:  cpu time    277.4165: real time    279.7417
    CHARGE:  cpu time      0.2015: real time      0.2032
 writing wavefunctions
     LOOP+:  cpu time   2724.0271: real time   2746.8869


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


    POTLOK:  cpu time      0.7237: real time      0.7293
    SETDIJ:  cpu time      1.2349: real time      1.2404
    TRIAL :  cpu time    277.8001: real time    280.1630
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2020: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    279.9715: real time    282.3484

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5064313E-03  (-0.1976971E-02)
 number of electron      15.0000000 magnetization      -0.0000026
 augmentation part       -0.0029210 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.26247235
  -Hartree energ DENC   =      -683.59843014
  -exchange      EXHF   =        33.18159933
  -V(xc)+E(xc)   XCENC  =       -83.57431248
  PAW double counting   =    103192.94651373  -103091.99011200
  entropy T*S    EENTRO =        -0.00889063
  eigenvalues    EBANDS =       -34.69876725
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89855903 eV

  energy without entropy =      -13.88966840  energy(sigma->0) =      -13.89559548
  exchange ACFDT corr.  =        -0.00869820  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7276
    SETDIJ:  cpu time      1.2349: real time      1.2407
    TRIAL :  cpu time    277.7402: real time    280.1083
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2018: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    279.9024: real time    282.2838

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9703489E-04  (-0.6943355E-03)
 number of electron      15.0000000 magnetization      -0.0000027
 augmentation part       -0.0029196 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.26247235
  -Hartree energ DENC   =      -683.70226718
  -exchange      EXHF   =        33.18186631
  -V(xc)+E(xc)   XCENC  =       -83.57420806
  PAW double counting   =    103194.78141207  -103093.82499903
  entropy T*S    EENTRO =        -0.00890983
  eigenvalues    EBANDS =       -34.59542614
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89865606 eV

  energy without entropy =      -13.88974623  energy(sigma->0) =      -13.89568612
  exchange ACFDT corr.  =        -0.00869233  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7213: real time      0.7272
    SETDIJ:  cpu time      1.2351: real time      1.2404
    TRIAL :  cpu time    277.2374: real time    279.5824
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2021: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    279.3995: real time    281.7573

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4080820E-03  (-0.1250621E-03)
 number of electron      15.0000000 magnetization      -0.0000027
 augmentation part       -0.0029192 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.26247235
  -Hartree energ DENC   =      -683.76445936
  -exchange      EXHF   =        33.18206736
  -V(xc)+E(xc)   XCENC  =       -83.57412675
  PAW double counting   =    103194.68940250  -103093.73299684
  entropy T*S    EENTRO =        -0.00891397
  eigenvalues    EBANDS =       -34.53389781
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89906414 eV

  energy without entropy =      -13.89015017  energy(sigma->0) =      -13.89609282
  exchange ACFDT corr.  =        -0.00870729  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7281
    SETDIJ:  cpu time      1.2403: real time      1.2457
    TRIAL :  cpu time    277.2350: real time    279.5858
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2018: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    279.4027: real time    281.7667

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1292790E-03  (-0.3608980E-03)
 number of electron      15.0000000 magnetization      -0.0000027
 augmentation part       -0.0029196 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.26247235
  -Hartree energ DENC   =      -683.72356374
  -exchange      EXHF   =        33.18200666
  -V(xc)+E(xc)   XCENC  =       -83.57414993
  PAW double counting   =    103195.53043265  -103094.57402760
  entropy T*S    EENTRO =        -0.00889482
  eigenvalues    EBANDS =       -34.57457553
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89893486 eV

  energy without entropy =      -13.89004004  energy(sigma->0) =      -13.89596992
  exchange ACFDT corr.  =        -0.00870798  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7277
    SETDIJ:  cpu time      1.2341: real time      1.2397
    TRIAL :  cpu time    277.7137: real time    280.0656
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2023: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time    279.8758: real time    282.2410

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1390629E-03  ( 0.1284301E-04)
 number of electron      15.0000000 magnetization      -0.0000027
 augmentation part       -0.0029188 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.26247235
  -Hartree energ DENC   =      -683.67000715
  -exchange      EXHF   =        33.18188458
  -V(xc)+E(xc)   XCENC  =       -83.57419903
  PAW double counting   =    103197.93466123  -103096.97825642
  entropy T*S    EENTRO =        -0.00889552
  eigenvalues    EBANDS =       -34.62811892
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89907393 eV

  energy without entropy =      -13.89017840  energy(sigma->0) =      -13.89610875
  exchange ACFDT corr.  =        -0.00869304  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7280
    SETDIJ:  cpu time      1.2332: real time      1.2391
    TRIAL :  cpu time    277.7443: real time    280.0996
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2020: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time    279.9054: real time    282.2741

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1959629E-04  (-0.9220701E-04)
 number of electron      15.0000000 magnetization      -0.0000027
 augmentation part       -0.0029176 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.26247235
  -Hartree energ DENC   =      -683.68434364
  -exchange      EXHF   =        33.18191297
  -V(xc)+E(xc)   XCENC  =       -83.57418577
  PAW double counting   =    103199.11955718  -103098.16315344
  entropy T*S    EENTRO =        -0.00890723
  eigenvalues    EBANDS =       -34.61380269
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89905433 eV

  energy without entropy =      -13.89014710  energy(sigma->0) =      -13.89608525
  exchange ACFDT corr.  =        -0.00869435  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7208: real time      0.7266
    SETDIJ:  cpu time      1.2436: real time      1.2490
    TRIAL :  cpu time    277.9553: real time    280.3103
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2019: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    280.1251: real time    282.4929

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1589858E-04  (-0.1415958E-04)
 number of electron      15.0000000 magnetization      -0.0000027
 augmentation part       -0.0029170 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.26247235
  -Hartree energ DENC   =      -683.71779649
  -exchange      EXHF   =        33.18198206
  -V(xc)+E(xc)   XCENC  =       -83.57415676
  PAW double counting   =    103199.53726819  -103098.58085663
  entropy T*S    EENTRO =        -0.00890566
  eigenvalues    EBANDS =       -34.58045997
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89907023 eV

  energy without entropy =      -13.89016457  energy(sigma->0) =      -13.89610167
  exchange ACFDT corr.  =        -0.00870368  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7212: real time      0.7271
    SETDIJ:  cpu time      1.2421: real time      1.2474
    TRIAL :  cpu time    277.7250: real time    280.0888
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2017: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    279.8933: real time    282.2699

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9964977E-05  (-0.1077981E-04)
 number of electron      15.0000000 magnetization      -0.0000027
 augmentation part       -0.0029168 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.26247235
  -Hartree energ DENC   =      -683.71501634
  -exchange      EXHF   =        33.18196540
  -V(xc)+E(xc)   XCENC  =       -83.57416285
  PAW double counting   =    103200.68255040  -103099.72613737
  entropy T*S    EENTRO =        -0.00890046
  eigenvalues    EBANDS =       -34.58323037
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89908019 eV

  energy without entropy =      -13.89017973  energy(sigma->0) =      -13.89611337
  exchange ACFDT corr.  =        -0.00870260  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7279
    SETDIJ:  cpu time      1.2349: real time      1.2403
    TRIAL :  cpu time    277.6922: real time    280.0635
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2021: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    279.8546: real time    282.2389

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3296023E-05  (-0.1155773E-04)
 number of electron      15.0000000 magnetization      -0.0000027
 augmentation part       -0.0029164 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.26247235
  -Hartree energ DENC   =      -683.69743204
  -exchange      EXHF   =        33.18191714
  -V(xc)+E(xc)   XCENC  =       -83.57418198
  PAW double counting   =    103201.91284803  -103100.95643488
  entropy T*S    EENTRO =        -0.00890188
  eigenvalues    EBANDS =       -34.60074931
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89907690 eV

  energy without entropy =      -13.89017502  energy(sigma->0) =      -13.89610961
  exchange ACFDT corr.  =        -0.00869840  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7279
    SETDIJ:  cpu time      1.2412: real time      1.2465
    TRIAL :  cpu time    277.8150: real time    280.1807
    CORREC:  cpu time      0.0029: real time      0.0029
    EDDIAG:  cpu time    277.5800: real time    279.9019
    CHARGE:  cpu time      0.2019: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    557.5639: real time    562.2645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5358044E-05  ( 0.2393970E-06)
 number of electron      15.0000000 magnetization      -0.0000027
 augmentation part       -0.0029159 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.26247235
  -Hartree energ DENC   =      -683.69525357
  -exchange      EXHF   =        33.18193002
  -V(xc)+E(xc)   XCENC  =       -83.57418446
  PAW double counting   =    103202.61492178  -103101.65850795
  entropy T*S    EENTRO =        -0.00890358
  eigenvalues    EBANDS =       -34.60292455
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89908226 eV

  energy without entropy =      -13.89017867  energy(sigma->0) =      -13.89611440
  exchange ACFDT corr.  =        -0.00869917  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9640


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7371       2 -69.7924       3 -69.8810       4 -69.7811       5 -69.7417
 
 
 
 E-fermi :   3.2892     XC(G=0):  -5.1258     alpha+bet : -8.9779

 Fermi energy:         3.2892354587

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8313      1.00000
      2      -9.9451      1.00000
      3      -8.5654      1.00000
      4      -6.6929      1.00000
      5      -4.3468      1.00000
      6      -1.5529      1.00000
      7       1.5889      1.00000
      8       4.6049     -0.00000
      9       5.3746     -0.00000
     10       7.9087     -0.00000
     11       7.9679     -0.00000
     12      11.8832      0.00000
     13      12.1676      0.00000
     14      16.1254      0.00000
     15      16.1441      0.00000
     16      16.1818      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5308      1.00000
      2      -9.6443      1.00000
      3      -8.2633      1.00000
      4      -6.3882      1.00000
      5      -4.0353      1.00000
      6      -1.2488      1.00000
      7       1.8980      1.00000
      8       4.8687     -0.00000
      9       5.6260     -0.00000
     10       8.1503     -0.00000
     11       8.2054     -0.00000
     12      12.0309      0.00000
     13      12.2824      0.00000
     14      12.5151      0.00000
     15      13.2685      0.00000
     16      14.0896      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5308      1.00000
      2      -9.6443      1.00000
      3      -8.2633      1.00000
      4      -6.3882      1.00000
      5      -4.0353      1.00000
      6      -1.2488      1.00000
      7       1.8980      1.00000
      8       4.8687     -0.00000
      9       5.6260     -0.00000
     10       8.1503     -0.00000
     11       8.2054     -0.00000
     12      12.0309      0.00000
     13      12.2824      0.00000
     14      12.5151      0.00000
     15      13.2686      0.00000
     16      14.0736      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5308      1.00000
      2      -9.6443      1.00000
      3      -8.2633      1.00000
      4      -6.3882      1.00000
      5      -4.0353      1.00000
      6      -1.2488      1.00000
      7       1.8980      1.00000
      8       4.8687     -0.00000
      9       5.6260     -0.00000
     10       8.1503     -0.00000
     11       8.2054     -0.00000
     12      12.0309      0.00000
     13      12.2824      0.00000
     14      12.5151      0.00000
     15      13.2685      0.00000
     16      14.1013      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6289      1.00000
      2      -8.7416      1.00000
      3      -7.3568      1.00000
      4      -5.4745      1.00000
      5      -3.1042      1.00000
      6      -0.3401      1.00000
      7       2.7917      1.00123
      8       5.6111     -0.00000
      9       6.3645     -0.00000
     10       8.0489     -0.00000
     11       8.7646      0.00000
     12       8.8979      0.00000
     13       9.3373      0.00000
     14      10.0907      0.00000
     15      11.6129      0.00000
     16      12.4506      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6289      1.00000
      2      -8.7416      1.00000
      3      -7.3568      1.00000
      4      -5.4745      1.00000
      5      -3.1042      1.00000
      6      -0.3401      1.00000
      7       2.7917      1.00123
      8       5.6111     -0.00000
      9       6.3645     -0.00000
     10       8.0489     -0.00000
     11       8.7646      0.00000
     12       8.8979      0.00000
     13       9.3373      0.00000
     14      10.0907      0.00000
     15      11.6129      0.00000
     16      12.5579      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6289      1.00000
      2      -8.7416      1.00000
      3      -7.3568      1.00000
      4      -5.4745      1.00000
      5      -3.1042      1.00000
      6      -0.3401      1.00000
      7       2.7917      1.00123
      8       5.6111     -0.00000
      9       6.3645     -0.00000
     10       8.0489     -0.00000
     11       8.7646      0.00000
     12       8.8979      0.00000
     13       9.3373      0.00000
     14      10.0907      0.00000
     15      11.6129      0.00000
     16      12.6842      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1234      1.00000
      2      -7.2350      1.00000
      3      -5.8444      1.00000
      4      -3.9541      1.00000
      5      -1.5721      1.00000
      6       1.1272      1.00000
      7       3.5970     -0.02575
      8       4.4352     -0.00000
      9       5.0235     -0.00000
     10       6.1007     -0.00000
     11       7.0738     -0.00000
     12       7.6534     -0.00000
     13       7.8591     -0.00000
     14       9.7364      0.00000
     15      10.1248      0.00000
     16      10.3531      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1234      1.00000
      2      -7.2350      1.00000
      3      -5.8444      1.00000
      4      -3.9541      1.00000
      5      -1.5721      1.00000
      6       1.1272      1.00000
      7       3.5970     -0.02575
      8       4.4352     -0.00000
      9       5.0235     -0.00000
     10       6.1007     -0.00000
     11       7.0738     -0.00000
     12       7.6534     -0.00000
     13       7.8591     -0.00000
     14       9.7364      0.00000
     15      10.1248      0.00000
     16      10.3531      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1234      1.00000
      2      -7.2350      1.00000
      3      -5.8444      1.00000
      4      -3.9541      1.00000
      5      -1.5721      1.00000
      6       1.1272      1.00000
      7       3.5970     -0.02575
      8       4.4352     -0.00000
      9       5.0235     -0.00000
     10       6.1007     -0.00000
     11       7.0738     -0.00000
     12       7.6534     -0.00000
     13       7.8591     -0.00000
     14       9.7364      0.00000
     15      10.1248      0.00000
     16      10.3531      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0087      1.00000
      2      -5.1205      1.00000
      3      -3.7282      1.00000
      4      -1.8559      1.00000
      5      -0.0726      1.00000
      6       0.3563      1.00000
      7       1.2180      1.00000
      8       2.4804      1.00000
      9       3.4003      0.10018
     10       4.2443     -0.00000
     11       6.2114     -0.00000
     12       6.5472     -0.00000
     13       8.5904     -0.00000
     14       9.0242      0.00000
     15       9.3852      0.00000
     16      10.5884      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0087      1.00000
      2      -5.1205      1.00000
      3      -3.7282      1.00000
      4      -1.8559      1.00000
      5      -0.0726      1.00000
      6       0.3563      1.00000
      7       1.2180      1.00000
      8       2.4804      1.00000
      9       3.4003      0.10018
     10       4.2443     -0.00000
     11       6.2114     -0.00000
     12       6.5472     -0.00000
     13       8.5904     -0.00000
     14       9.0242      0.00000
     15       9.3852      0.00000
     16      10.5892      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0087      1.00000
      2      -5.1205      1.00000
      3      -3.7282      1.00000
      4      -1.8559      1.00000
      5      -0.0726      1.00000
      6       0.3563      1.00000
      7       1.2180      1.00000
      8       2.4804      1.00000
      9       3.4003      0.10018
     10       4.2443     -0.00000
     11       6.2114     -0.00000
     12       6.5472     -0.00000
     13       8.5904     -0.00000
     14       9.0242      0.00000
     15       9.3852      0.00000
     16      10.5785      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3007      1.00000
      2      -3.2638      1.00000
      3      -2.4217      1.00000
      4      -2.3972      1.00000
      5      -1.2643      1.00000
      6      -0.8601      1.00000
      7       0.6941      1.00000
      8       1.3959      1.00000
      9       3.3713      0.18237
     10       3.4771     -0.01795
     11       5.7128     -0.00000
     12       6.0344     -0.00000
     13       8.3532     -0.00000
     14       8.8457      0.00000
     15      10.3431      0.00000
     16      10.5698      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3007      1.00000
      2      -3.2638      1.00000
      3      -2.4217      1.00000
      4      -2.3972      1.00000
      5      -1.2643      1.00000
      6      -0.8601      1.00000
      7       0.6941      1.00000
      8       1.3959      1.00000
      9       3.3713      0.18237
     10       3.4771     -0.01795
     11       5.7128     -0.00000
     12       6.0344     -0.00000
     13       8.3532     -0.00000
     14       8.8457      0.00000
     15      10.3251      0.00000
     16      10.5652      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3007      1.00000
      2      -3.2638      1.00000
      3      -2.4217      1.00000
      4      -2.3972      1.00000
      5      -1.2643      1.00000
      6      -0.8601      1.00000
      7       0.6941      1.00000
      8       1.3959      1.00000
      9       3.3713      0.18237
     10       3.4771     -0.01795
     11       5.7128     -0.00000
     12       6.0344     -0.00000
     13       8.3532     -0.00000
     14       8.8457      0.00000
     15      10.3252      0.00000
     16      10.5657      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9296      1.00000
      2      -9.0426      1.00000
      3      -7.6590      1.00000
      4      -5.7790      1.00000
      5      -3.4140      1.00000
      6      -0.6420      1.00000
      7       2.5012      1.00000
      8       5.3807     -0.00000
      9       6.1241     -0.00000
     10       8.6018     -0.00000
     11       8.6195     -0.00000
     12      10.5363      0.00000
     13      10.5821      0.00000
     14      11.0561      0.00000
     15      11.2043      0.00000
     16      12.0691      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9296      1.00000
      2      -9.0426      1.00000
      3      -7.6590      1.00000
      4      -5.7790      1.00000
      5      -3.4140      1.00000
      6      -0.6420      1.00000
      7       2.5012      1.00000
      8       5.3807     -0.00000
      9       6.1241     -0.00000
     10       8.6018     -0.00000
     11       8.6195     -0.00000
     12      10.5363      0.00000
     13      10.5821      0.00000
     14      11.0561      0.00000
     15      11.2042      0.00000
     16      12.0759      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9296      1.00000
      2      -9.0426      1.00000
      3      -7.6590      1.00000
      4      -5.7790      1.00000
      5      -3.4140      1.00000
      6      -0.6420      1.00000
      7       2.5012      1.00000
      8       5.3807     -0.00000
      9       6.1241     -0.00000
     10       8.6018     -0.00000
     11       8.6195     -0.00000
     12      10.5363      0.00000
     13      10.5821      0.00000
     14      11.0561      0.00000
     15      11.2042      0.00000
     16      12.0698      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7258      1.00000
      2      -7.8379      1.00000
      3      -6.4496      1.00000
      4      -4.5615      1.00000
      5      -2.1801      1.00000
      6       0.5562      1.00000
      7       3.6116     -0.02246
      8       5.8802     -0.00000
      9       6.7098     -0.00000
     10       7.0663     -0.00000
     11       7.2013     -0.00000
     12       8.2468     -0.00000
     13       8.8444      0.00000
     14       9.4083      0.00000
     15       9.7824      0.00000
     16       9.9693      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7258      1.00000
      2      -7.8379      1.00000
      3      -6.4496      1.00000
      4      -4.5615      1.00000
      5      -2.1801      1.00000
      6       0.5562      1.00000
      7       3.6116     -0.02246
      8       5.8802     -0.00000
      9       6.7098     -0.00000
     10       7.0663     -0.00000
     11       7.2013     -0.00000
     12       8.2468     -0.00000
     13       8.8444      0.00000
     14       9.4078      0.00000
     15       9.7790      0.00000
     16       9.9680      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7258      1.00000
      2      -7.8379      1.00000
      3      -6.4496      1.00000
      4      -4.5615      1.00000
      5      -2.1801      1.00000
      6       0.5562      1.00000
      7       3.6116     -0.02246
      8       5.8802     -0.00000
      9       6.7098     -0.00000
     10       7.0663     -0.00000
     11       7.2013     -0.00000
     12       8.2468     -0.00000
     13       8.8444      0.00000
     14       9.4087      0.00000
     15       9.7814      0.00000
     16       9.9585      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7258      1.00000
      2      -7.8379      1.00000
      3      -6.4496      1.00000
      4      -4.5615      1.00000
      5      -2.1801      1.00000
      6       0.5562      1.00000
      7       3.6116     -0.02246
      8       5.8802     -0.00000
      9       6.7098     -0.00000
     10       7.0663     -0.00000
     11       7.2013     -0.00000
     12       8.2468     -0.00000
     13       8.8444      0.00000
     14       9.4074      0.00000
     15       9.7805      0.00000
     16       9.9673      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7258      1.00000
      2      -7.8379      1.00000
      3      -6.4496      1.00000
      4      -4.5615      1.00000
      5      -2.1801      1.00000
      6       0.5562      1.00000
      7       3.6116     -0.02246
      8       5.8802     -0.00000
      9       6.7098     -0.00000
     10       7.0663     -0.00000
     11       7.2013     -0.00000
     12       8.2468     -0.00000
     13       8.8444      0.00000
     14       9.4071      0.00000
     15       9.7831      0.00000
     16       9.9600      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7258      1.00000
      2      -7.8379      1.00000
      3      -6.4496      1.00000
      4      -4.5615      1.00000
      5      -2.1801      1.00000
      6       0.5562      1.00000
      7       3.6116     -0.02246
      8       5.8802     -0.00000
      9       6.7098     -0.00000
     10       7.0663     -0.00000
     11       7.2013     -0.00000
     12       8.2468     -0.00000
     13       8.8444      0.00000
     14       9.4071      0.00000
     15       9.7810      0.00000
     16       9.9383      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9152      1.00000
      2      -6.0267      1.00000
      3      -4.6340      1.00000
      4      -2.7444      1.00000
      5      -0.3914      1.00000
      6       1.8532      1.00000
      7       2.4842      1.00000
      8       3.2433      0.68766
      9       4.4499     -0.00000
     10       5.4677     -0.00000
     11       6.1623     -0.00000
     12       7.5043     -0.00000
     13       8.0873     -0.00000
     14       8.3941     -0.00000
     15       8.6954     -0.00000
     16       8.9244      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9152      1.00000
      2      -6.0267      1.00000
      3      -4.6340      1.00000
      4      -2.7444      1.00000
      5      -0.3914      1.00000
      6       1.8532      1.00000
      7       2.4842      1.00000
      8       3.2433      0.68766
      9       4.4499     -0.00000
     10       5.4677     -0.00000
     11       6.1623     -0.00000
     12       7.5043     -0.00000
     13       8.0873     -0.00000
     14       8.3941     -0.00000
     15       8.6954     -0.00000
     16       8.9244      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9152      1.00000
      2      -6.0267      1.00000
      3      -4.6340      1.00000
      4      -2.7444      1.00000
      5      -0.3914      1.00000
      6       1.8532      1.00000
      7       2.4842      1.00000
      8       3.2433      0.68766
      9       4.4499     -0.00000
     10       5.4677     -0.00000
     11       6.1623     -0.00000
     12       7.5043     -0.00000
     13       8.0873     -0.00000
     14       8.3941     -0.00000
     15       8.6954     -0.00000
     16       8.9244      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9152      1.00000
      2      -6.0267      1.00000
      3      -4.6340      1.00000
      4      -2.7444      1.00000
      5      -0.3914      1.00000
      6       1.8532      1.00000
      7       2.4842      1.00000
      8       3.2433      0.68766
      9       4.4499     -0.00000
     10       5.4677     -0.00000
     11       6.1623     -0.00000
     12       7.5043     -0.00000
     13       8.0873     -0.00000
     14       8.3941     -0.00000
     15       8.6954     -0.00000
     16       8.9244      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9152      1.00000
      2      -6.0267      1.00000
      3      -4.6340      1.00000
      4      -2.7444      1.00000
      5      -0.3914      1.00000
      6       1.8532      1.00000
      7       2.4842      1.00000
      8       3.2433      0.68766
      9       4.4499     -0.00000
     10       5.4677     -0.00000
     11       6.1623     -0.00000
     12       7.5043     -0.00000
     13       8.0873     -0.00000
     14       8.3941     -0.00000
     15       8.6954     -0.00000
     16       8.9244      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9152      1.00000
      2      -6.0267      1.00000
      3      -4.6340      1.00000
      4      -2.7444      1.00000
      5      -0.3914      1.00000
      6       1.8532      1.00000
      7       2.4842      1.00000
      8       3.2433      0.68766
      9       4.4499     -0.00000
     10       5.4677     -0.00000
     11       6.1623     -0.00000
     12       7.5043     -0.00000
     13       8.0873     -0.00000
     14       8.3941     -0.00000
     15       8.6954     -0.00000
     16       8.9244      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4913      1.00000
      2      -3.6082      1.00000
      3      -2.2322      1.00000
      4      -1.4719      1.00000
      5      -0.7349      1.00000
      6      -0.3306      1.00000
      7       0.9094      1.00000
      8       2.2847      1.00000
      9       2.8659      1.00542
     10       4.7170     -0.00000
     11       5.0653     -0.00000
     12       6.9525     -0.00000
     13       7.4636     -0.00000
     14       7.7801     -0.00000
     15       8.4197     -0.00000
     16       9.3402      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4913      1.00000
      2      -3.6082      1.00000
      3      -2.2322      1.00000
      4      -1.4719      1.00000
      5      -0.7349      1.00000
      6      -0.3306      1.00000
      7       0.9094      1.00000
      8       2.2847      1.00000
      9       2.8659      1.00542
     10       4.7170     -0.00000
     11       5.0653     -0.00000
     12       6.9525     -0.00000
     13       7.4636     -0.00000
     14       7.7801     -0.00000
     15       8.4197     -0.00000
     16       9.3413      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4913      1.00000
      2      -3.6082      1.00000
      3      -2.2322      1.00000
      4      -1.4719      1.00000
      5      -0.7349      1.00000
      6      -0.3306      1.00000
      7       0.9094      1.00000
      8       2.2847      1.00000
      9       2.8659      1.00542
     10       4.7170     -0.00000
     11       5.0653     -0.00000
     12       6.9525     -0.00000
     13       7.4636     -0.00000
     14       7.7801     -0.00000
     15       8.4197     -0.00000
     16       9.3397      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4913      1.00000
      2      -3.6082      1.00000
      3      -2.2322      1.00000
      4      -1.4719      1.00000
      5      -0.7349      1.00000
      6      -0.3306      1.00000
      7       0.9094      1.00000
      8       2.2847      1.00000
      9       2.8659      1.00542
     10       4.7170     -0.00000
     11       5.0653     -0.00000
     12       6.9525     -0.00000
     13       7.4636     -0.00000
     14       7.7801     -0.00000
     15       8.4197     -0.00000
     16       9.3397      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4913      1.00000
      2      -3.6082      1.00000
      3      -2.2322      1.00000
      4      -1.4719      1.00000
      5      -0.7349      1.00000
      6      -0.3306      1.00000
      7       0.9094      1.00000
      8       2.2847      1.00000
      9       2.8659      1.00542
     10       4.7170     -0.00000
     11       5.0653     -0.00000
     12       6.9525     -0.00000
     13       7.4636     -0.00000
     14       7.7801     -0.00000
     15       8.4197     -0.00000
     16       9.3482      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4913      1.00000
      2      -3.6082      1.00000
      3      -2.2322      1.00000
      4      -1.4719      1.00000
      5      -0.7349      1.00000
      6      -0.3306      1.00000
      7       0.9094      1.00000
      8       2.2847      1.00000
      9       2.8659      1.00542
     10       4.7170     -0.00000
     11       5.0653     -0.00000
     12       6.9525     -0.00000
     13       7.4636     -0.00000
     14       7.7801     -0.00000
     15       8.4197     -0.00000
     16       9.3397      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2166      1.00000
      2      -6.3284      1.00000
      3      -4.9364      1.00000
      4      -3.0445      1.00000
      5      -0.6694      1.00000
      6       1.9785      1.00000
      7       4.3000     -0.00000
      8       4.7361     -0.00000
      9       5.3138     -0.00000
     10       5.5972     -0.00000
     11       6.0836     -0.00000
     12       6.6144     -0.00000
     13       7.1402     -0.00000
     14       7.8335     -0.00000
     15       8.3999     -0.00000
     16       8.6960     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2166      1.00000
      2      -6.3284      1.00000
      3      -4.9364      1.00000
      4      -3.0445      1.00000
      5      -0.6694      1.00000
      6       1.9785      1.00000
      7       4.3000     -0.00000
      8       4.7361     -0.00000
      9       5.3138     -0.00000
     10       5.5972     -0.00000
     11       6.0836     -0.00000
     12       6.6144     -0.00000
     13       7.1402     -0.00000
     14       7.8335     -0.00000
     15       8.3999     -0.00000
     16       8.7187     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2166      1.00000
      2      -6.3284      1.00000
      3      -4.9364      1.00000
      4      -3.0445      1.00000
      5      -0.6694      1.00000
      6       1.9785      1.00000
      7       4.3000     -0.00000
      8       4.7361     -0.00000
      9       5.3138     -0.00000
     10       5.5972     -0.00000
     11       6.0836     -0.00000
     12       6.6144     -0.00000
     13       7.1402     -0.00000
     14       7.8335     -0.00000
     15       8.4000     -0.00000
     16       8.6937     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0942      1.00000
      2      -4.2092      1.00000
      3      -2.8232      1.00000
      4      -0.9618      1.00000
      5       0.8226      1.00000
      6       1.2245      1.00000
      7       2.0723      1.00000
      8       3.2542      0.64425
      9       3.7530     -0.00247
     10       4.2887     -0.00000
     11       4.7282     -0.00000
     12       5.1894     -0.00000
     13       6.2487     -0.00000
     14       7.2292     -0.00000
     15       7.5719     -0.00000
     16       7.9952     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0942      1.00000
      2      -4.2092      1.00000
      3      -2.8232      1.00000
      4      -0.9618      1.00000
      5       0.8226      1.00000
      6       1.2245      1.00000
      7       2.0723      1.00000
      8       3.2542      0.64425
      9       3.7530     -0.00247
     10       4.2887     -0.00000
     11       4.7282     -0.00000
     12       5.1894     -0.00000
     13       6.2487     -0.00000
     14       7.2292     -0.00000
     15       7.5719     -0.00000
     16       7.9952     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0942      1.00000
      2      -4.2092      1.00000
      3      -2.8232      1.00000
      4      -0.9618      1.00000
      5       0.8226      1.00000
      6       1.2245      1.00000
      7       2.0723      1.00000
      8       3.2542      0.64425
      9       3.7530     -0.00247
     10       4.2887     -0.00000
     11       4.7283     -0.00000
     12       5.1894     -0.00000
     13       6.2487     -0.00000
     14       7.2292     -0.00000
     15       7.5719     -0.00000
     16       7.9952     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0942      1.00000
      2      -4.2092      1.00000
      3      -2.8232      1.00000
      4      -0.9618      1.00000
      5       0.8226      1.00000
      6       1.2245      1.00000
      7       2.0723      1.00000
      8       3.2542      0.64425
      9       3.7530     -0.00247
     10       4.2887     -0.00000
     11       4.7283     -0.00000
     12       5.1894     -0.00000
     13       6.2487     -0.00000
     14       7.2292     -0.00000
     15       7.5719     -0.00000
     16       7.9952     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0942      1.00000
      2      -4.2092      1.00000
      3      -2.8232      1.00000
      4      -0.9618      1.00000
      5       0.8226      1.00000
      6       1.2245      1.00000
      7       2.0723      1.00000
      8       3.2542      0.64425
      9       3.7530     -0.00247
     10       4.2887     -0.00000
     11       4.7282     -0.00000
     12       5.1894     -0.00000
     13       6.2487     -0.00000
     14       7.2292     -0.00000
     15       7.5719     -0.00000
     16       7.9952     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0942      1.00000
      2      -4.2092      1.00000
      3      -2.8232      1.00000
      4      -0.9618      1.00000
      5       0.8226      1.00000
      6       1.2245      1.00000
      7       2.0723      1.00000
      8       3.2542      0.64425
      9       3.7530     -0.00247
     10       4.2887     -0.00000
     11       4.7282     -0.00000
     12       5.1894     -0.00000
     13       6.2487     -0.00000
     14       7.2292     -0.00000
     15       7.5719     -0.00000
     16       7.9952     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.3823      1.00000
      2      -2.3416      1.00000
      3      -1.5008      1.00000
      4      -1.4978      1.00000
      5      -0.3799      1.00000
      6       0.0235      1.00000
      7       1.5546      1.00000
      8       2.2338      1.00000
      9       3.4185      0.05859
     10       3.6892     -0.00796
     11       4.4037     -0.00000
     12       5.1217     -0.00000
     13       6.0917     -0.00000
     14       6.6836     -0.00000
     15       6.9317     -0.00000
     16       7.6897     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3823      1.00000
      2      -2.3416      1.00000
      3      -1.5008      1.00000
      4      -1.4978      1.00000
      5      -0.3799      1.00000
      6       0.0235      1.00000
      7       1.5546      1.00000
      8       2.2338      1.00000
      9       3.4185      0.05859
     10       3.6892     -0.00796
     11       4.4037     -0.00000
     12       5.1217     -0.00000
     13       6.0917     -0.00000
     14       6.6836     -0.00000
     15       6.9317     -0.00000
     16       7.6897     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3823      1.00000
      2      -2.3416      1.00000
      3      -1.5008      1.00000
      4      -1.4978      1.00000
      5      -0.3799      1.00000
      6       0.0235      1.00000
      7       1.5546      1.00000
      8       2.2338      1.00000
      9       3.4185      0.05859
     10       3.6892     -0.00796
     11       4.4037     -0.00000
     12       5.1217     -0.00000
     13       6.0917     -0.00000
     14       6.6836     -0.00000
     15       6.9317     -0.00000
     16       7.6897     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6582      1.00000
      2      -1.7910      1.00000
      3      -0.4586      1.00000
      4       0.3191      1.00000
      5       0.3728      1.00000
      6       0.9532      1.00000
      7       1.1308      1.00000
      8       1.4316      1.00000
      9       2.5675      1.00000
     10       2.5803      1.00000
     11       4.4076     -0.00000
     12       4.4760     -0.00000
     13       5.0891     -0.00000
     14       6.4628     -0.00000
     15       6.9431     -0.00000
     16       6.9801     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.6582      1.00000
      2      -1.7910      1.00000
      3      -0.4586      1.00000
      4       0.3191      1.00000
      5       0.3728      1.00000
      6       0.9532      1.00000
      7       1.1308      1.00000
      8       1.4316      1.00000
      9       2.5675      1.00000
     10       2.5803      1.00000
     11       4.4076     -0.00000
     12       4.4760     -0.00000
     13       5.0891     -0.00000
     14       6.4628     -0.00000
     15       6.9431     -0.00000
     16       6.9801     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6582      1.00000
      2      -1.7910      1.00000
      3      -0.4586      1.00000
      4       0.3191      1.00000
      5       0.3728      1.00000
      6       0.9532      1.00000
      7       1.1308      1.00000
      8       1.4316      1.00000
      9       2.5675      1.00000
     10       2.5803      1.00000
     11       4.4076     -0.00000
     12       4.4760     -0.00000
     13       5.0891     -0.00000
     14       6.4628     -0.00000
     15       6.9431     -0.00000
     16       6.9801     -0.00000
 Fermi energy:         3.2892354587

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8313      1.00000
      2      -9.9451      1.00000
      3      -8.5654      1.00000
      4      -6.6929      1.00000
      5      -4.3468      1.00000
      6      -1.5529      1.00000
      7       1.5889      1.00000
      8       4.6049     -0.00000
      9       5.3746     -0.00000
     10       7.9087     -0.00000
     11       7.9679     -0.00000
     12      11.8832      0.00000
     13      12.1676      0.00000
     14      16.1228      0.00000
     15      16.1393      0.00000
     16      16.2605      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5308      1.00000
      2      -9.6443      1.00000
      3      -8.2633      1.00000
      4      -6.3882      1.00000
      5      -4.0353      1.00000
      6      -1.2488      1.00000
      7       1.8980      1.00000
      8       4.8687     -0.00000
      9       5.6260     -0.00000
     10       8.1503     -0.00000
     11       8.2054     -0.00000
     12      12.0309      0.00000
     13      12.2824      0.00000
     14      12.5151      0.00000
     15      13.2685      0.00000
     16      14.1731      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5308      1.00000
      2      -9.6443      1.00000
      3      -8.2633      1.00000
      4      -6.3882      1.00000
      5      -4.0353      1.00000
      6      -1.2488      1.00000
      7       1.8980      1.00000
      8       4.8687     -0.00000
      9       5.6260     -0.00000
     10       8.1503     -0.00000
     11       8.2054     -0.00000
     12      12.0309      0.00000
     13      12.2824      0.00000
     14      12.5151      0.00000
     15      13.2685      0.00000
     16      14.0735      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5308      1.00000
      2      -9.6443      1.00000
      3      -8.2633      1.00000
      4      -6.3882      1.00000
      5      -4.0353      1.00000
      6      -1.2488      1.00000
      7       1.8980      1.00000
      8       4.8687     -0.00000
      9       5.6260     -0.00000
     10       8.1503     -0.00000
     11       8.2054     -0.00000
     12      12.0309      0.00000
     13      12.2824      0.00000
     14      12.5151      0.00000
     15      13.2685      0.00000
     16      14.1389      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6289      1.00000
      2      -8.7416      1.00000
      3      -7.3568      1.00000
      4      -5.4745      1.00000
      5      -3.1042      1.00000
      6      -0.3401      1.00000
      7       2.7917      1.00123
      8       5.6111     -0.00000
      9       6.3645     -0.00000
     10       8.0489     -0.00000
     11       8.7646      0.00000
     12       8.8979      0.00000
     13       9.3373      0.00000
     14      10.0907      0.00000
     15      11.6129      0.00000
     16      12.4605      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6289      1.00000
      2      -8.7416      1.00000
      3      -7.3568      1.00000
      4      -5.4745      1.00000
      5      -3.1042      1.00000
      6      -0.3401      1.00000
      7       2.7917      1.00123
      8       5.6111     -0.00000
      9       6.3645     -0.00000
     10       8.0489     -0.00000
     11       8.7646      0.00000
     12       8.8979      0.00000
     13       9.3373      0.00000
     14      10.0907      0.00000
     15      11.6129      0.00000
     16      12.6822      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6289      1.00000
      2      -8.7416      1.00000
      3      -7.3568      1.00000
      4      -5.4745      1.00000
      5      -3.1042      1.00000
      6      -0.3401      1.00000
      7       2.7917      1.00123
      8       5.6111     -0.00000
      9       6.3645     -0.00000
     10       8.0489     -0.00000
     11       8.7646      0.00000
     12       8.8979      0.00000
     13       9.3373      0.00000
     14      10.0907      0.00000
     15      11.6129      0.00000
     16      12.4475      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1234      1.00000
      2      -7.2350      1.00000
      3      -5.8444      1.00000
      4      -3.9541      1.00000
      5      -1.5721      1.00000
      6       1.1272      1.00000
      7       3.5970     -0.02576
      8       4.4352     -0.00000
      9       5.0235     -0.00000
     10       6.1007     -0.00000
     11       7.0738     -0.00000
     12       7.6534     -0.00000
     13       7.8591     -0.00000
     14       9.7364      0.00000
     15      10.1248      0.00000
     16      10.3531      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1234      1.00000
      2      -7.2350      1.00000
      3      -5.8444      1.00000
      4      -3.9541      1.00000
      5      -1.5721      1.00000
      6       1.1272      1.00000
      7       3.5970     -0.02575
      8       4.4352     -0.00000
      9       5.0235     -0.00000
     10       6.1007     -0.00000
     11       7.0738     -0.00000
     12       7.6534     -0.00000
     13       7.8591     -0.00000
     14       9.7364      0.00000
     15      10.1248      0.00000
     16      10.3531      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1234      1.00000
      2      -7.2350      1.00000
      3      -5.8444      1.00000
      4      -3.9541      1.00000
      5      -1.5721      1.00000
      6       1.1272      1.00000
      7       3.5970     -0.02576
      8       4.4352     -0.00000
      9       5.0235     -0.00000
     10       6.1007     -0.00000
     11       7.0738     -0.00000
     12       7.6534     -0.00000
     13       7.8591     -0.00000
     14       9.7364      0.00000
     15      10.1248      0.00000
     16      10.3531      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0087      1.00000
      2      -5.1205      1.00000
      3      -3.7282      1.00000
      4      -1.8559      1.00000
      5      -0.0726      1.00000
      6       0.3563      1.00000
      7       1.2180      1.00000
      8       2.4804      1.00000
      9       3.4003      0.10018
     10       4.2443     -0.00000
     11       6.2114     -0.00000
     12       6.5472     -0.00000
     13       8.5904     -0.00000
     14       9.0242      0.00000
     15       9.3852      0.00000
     16      10.5661      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0087      1.00000
      2      -5.1205      1.00000
      3      -3.7282      1.00000
      4      -1.8559      1.00000
      5      -0.0726      1.00000
      6       0.3563      1.00000
      7       1.2180      1.00000
      8       2.4804      1.00000
      9       3.4003      0.10018
     10       4.2443     -0.00000
     11       6.2114     -0.00000
     12       6.5472     -0.00000
     13       8.5904     -0.00000
     14       9.0242      0.00000
     15       9.3852      0.00000
     16      10.5842      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0087      1.00000
      2      -5.1205      1.00000
      3      -3.7282      1.00000
      4      -1.8559      1.00000
      5      -0.0726      1.00000
      6       0.3563      1.00000
      7       1.2180      1.00000
      8       2.4804      1.00000
      9       3.4003      0.10018
     10       4.2443     -0.00000
     11       6.2114     -0.00000
     12       6.5472     -0.00000
     13       8.5904     -0.00000
     14       9.0242      0.00000
     15       9.3852      0.00000
     16      10.5624      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3007      1.00000
      2      -3.2638      1.00000
      3      -2.4217      1.00000
      4      -2.3972      1.00000
      5      -1.2643      1.00000
      6      -0.8601      1.00000
      7       0.6941      1.00000
      8       1.3959      1.00000
      9       3.3713      0.18237
     10       3.4771     -0.01794
     11       5.7128     -0.00000
     12       6.0344     -0.00000
     13       8.3532     -0.00000
     14       8.8457      0.00000
     15      10.3261      0.00000
     16      10.5700      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3007      1.00000
      2      -3.2638      1.00000
      3      -2.4217      1.00000
      4      -2.3972      1.00000
      5      -1.2643      1.00000
      6      -0.8601      1.00000
      7       0.6941      1.00000
      8       1.3959      1.00000
      9       3.3713      0.18238
     10       3.4771     -0.01795
     11       5.7128     -0.00000
     12       6.0344     -0.00000
     13       8.3532     -0.00000
     14       8.8457      0.00000
     15      10.3251      0.00000
     16      10.5651      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3007      1.00000
      2      -3.2638      1.00000
      3      -2.4217      1.00000
      4      -2.3972      1.00000
      5      -1.2643      1.00000
      6      -0.8601      1.00000
      7       0.6941      1.00000
      8       1.3959      1.00000
      9       3.3713      0.18237
     10       3.4771     -0.01794
     11       5.7128     -0.00000
     12       6.0344     -0.00000
     13       8.3532     -0.00000
     14       8.8457      0.00000
     15      10.3252      0.00000
     16      10.5651      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9296      1.00000
      2      -9.0426      1.00000
      3      -7.6590      1.00000
      4      -5.7790      1.00000
      5      -3.4140      1.00000
      6      -0.6420      1.00000
      7       2.5012      1.00000
      8       5.3807     -0.00000
      9       6.1241     -0.00000
     10       8.6018     -0.00000
     11       8.6195     -0.00000
     12      10.5363      0.00000
     13      10.5821      0.00000
     14      11.0561      0.00000
     15      11.2042      0.00000
     16      12.0705      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9296      1.00000
      2      -9.0426      1.00000
      3      -7.6590      1.00000
      4      -5.7790      1.00000
      5      -3.4140      1.00000
      6      -0.6420      1.00000
      7       2.5012      1.00000
      8       5.3807     -0.00000
      9       6.1241     -0.00000
     10       8.6018     -0.00000
     11       8.6195     -0.00000
     12      10.5363      0.00000
     13      10.5821      0.00000
     14      11.0561      0.00000
     15      11.2042      0.00000
     16      12.0688      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9296      1.00000
      2      -9.0426      1.00000
      3      -7.6590      1.00000
      4      -5.7790      1.00000
      5      -3.4140      1.00000
      6      -0.6420      1.00000
      7       2.5012      1.00000
      8       5.3807     -0.00000
      9       6.1241     -0.00000
     10       8.6018     -0.00000
     11       8.6195     -0.00000
     12      10.5363      0.00000
     13      10.5821      0.00000
     14      11.0561      0.00000
     15      11.2042      0.00000
     16      12.0771      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7258      1.00000
      2      -7.8379      1.00000
      3      -6.4496      1.00000
      4      -4.5615      1.00000
      5      -2.1801      1.00000
      6       0.5562      1.00000
      7       3.6116     -0.02246
      8       5.8802     -0.00000
      9       6.7098     -0.00000
     10       7.0663     -0.00000
     11       7.2013     -0.00000
     12       8.2468     -0.00000
     13       8.8444      0.00000
     14       9.4071      0.00000
     15       9.7814      0.00000
     16       9.9627      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7258      1.00000
      2      -7.8379      1.00000
      3      -6.4496      1.00000
      4      -4.5615      1.00000
      5      -2.1801      1.00000
      6       0.5562      1.00000
      7       3.6116     -0.02246
      8       5.8802     -0.00000
      9       6.7098     -0.00000
     10       7.0663     -0.00000
     11       7.2013     -0.00000
     12       8.2468     -0.00000
     13       8.8444      0.00000
     14       9.4072      0.00000
     15       9.7835      0.00000
     16       9.9638      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7258      1.00000
      2      -7.8379      1.00000
      3      -6.4496      1.00000
      4      -4.5615      1.00000
      5      -2.1801      1.00000
      6       0.5562      1.00000
      7       3.6116     -0.02246
      8       5.8802     -0.00000
      9       6.7098     -0.00000
     10       7.0663     -0.00000
     11       7.2013     -0.00000
     12       8.2468     -0.00000
     13       8.8444      0.00000
     14       9.4092      0.00000
     15       9.7824      0.00000
     16       9.9648      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7258      1.00000
      2      -7.8379      1.00000
      3      -6.4496      1.00000
      4      -4.5615      1.00000
      5      -2.1801      1.00000
      6       0.5562      1.00000
      7       3.6116     -0.02246
      8       5.8802     -0.00000
      9       6.7098     -0.00000
     10       7.0663     -0.00000
     11       7.2013     -0.00000
     12       8.2468     -0.00000
     13       8.8445      0.00000
     14       9.4077      0.00000
     15       9.7822      0.00000
     16       9.9690      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7258      1.00000
      2      -7.8379      1.00000
      3      -6.4496      1.00000
      4      -4.5615      1.00000
      5      -2.1801      1.00000
      6       0.5562      1.00000
      7       3.6116     -0.02246
      8       5.8802     -0.00000
      9       6.7098     -0.00000
     10       7.0663     -0.00000
     11       7.2013     -0.00000
     12       8.2468     -0.00000
     13       8.8444      0.00000
     14       9.4071      0.00000
     15       9.7790      0.00000
     16       9.9661      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7258      1.00000
      2      -7.8379      1.00000
      3      -6.4496      1.00000
      4      -4.5615      1.00000
      5      -2.1801      1.00000
      6       0.5562      1.00000
      7       3.6116     -0.02246
      8       5.8802     -0.00000
      9       6.7098     -0.00000
     10       7.0663     -0.00000
     11       7.2013     -0.00000
     12       8.2468     -0.00000
     13       8.8444      0.00000
     14       9.4072      0.00000
     15       9.7869      0.00000
     16       9.9632      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9152      1.00000
      2      -6.0267      1.00000
      3      -4.6340      1.00000
      4      -2.7444      1.00000
      5      -0.3914      1.00000
      6       1.8532      1.00000
      7       2.4842      1.00000
      8       3.2433      0.68767
      9       4.4499     -0.00000
     10       5.4677     -0.00000
     11       6.1623     -0.00000
     12       7.5043     -0.00000
     13       8.0873     -0.00000
     14       8.3941     -0.00000
     15       8.6954     -0.00000
     16       8.9244      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9152      1.00000
      2      -6.0267      1.00000
      3      -4.6340      1.00000
      4      -2.7444      1.00000
      5      -0.3914      1.00000
      6       1.8532      1.00000
      7       2.4842      1.00000
      8       3.2433      0.68767
      9       4.4499     -0.00000
     10       5.4677     -0.00000
     11       6.1623     -0.00000
     12       7.5043     -0.00000
     13       8.0873     -0.00000
     14       8.3941     -0.00000
     15       8.6954     -0.00000
     16       8.9244      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9152      1.00000
      2      -6.0267      1.00000
      3      -4.6340      1.00000
      4      -2.7444      1.00000
      5      -0.3914      1.00000
      6       1.8532      1.00000
      7       2.4842      1.00000
      8       3.2433      0.68767
      9       4.4499     -0.00000
     10       5.4677     -0.00000
     11       6.1623     -0.00000
     12       7.5043     -0.00000
     13       8.0873     -0.00000
     14       8.3941     -0.00000
     15       8.6954     -0.00000
     16       8.9244      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9152      1.00000
      2      -6.0267      1.00000
      3      -4.6340      1.00000
      4      -2.7444      1.00000
      5      -0.3914      1.00000
      6       1.8532      1.00000
      7       2.4842      1.00000
      8       3.2433      0.68767
      9       4.4499     -0.00000
     10       5.4677     -0.00000
     11       6.1623     -0.00000
     12       7.5043     -0.00000
     13       8.0873     -0.00000
     14       8.3941     -0.00000
     15       8.6954     -0.00000
     16       8.9244      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9152      1.00000
      2      -6.0267      1.00000
      3      -4.6340      1.00000
      4      -2.7444      1.00000
      5      -0.3914      1.00000
      6       1.8532      1.00000
      7       2.4842      1.00000
      8       3.2433      0.68767
      9       4.4499     -0.00000
     10       5.4677     -0.00000
     11       6.1623     -0.00000
     12       7.5043     -0.00000
     13       8.0873     -0.00000
     14       8.3941     -0.00000
     15       8.6954     -0.00000
     16       8.9244      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9152      1.00000
      2      -6.0267      1.00000
      3      -4.6340      1.00000
      4      -2.7444      1.00000
      5      -0.3914      1.00000
      6       1.8532      1.00000
      7       2.4842      1.00000
      8       3.2433      0.68767
      9       4.4499     -0.00000
     10       5.4677     -0.00000
     11       6.1623     -0.00000
     12       7.5043     -0.00000
     13       8.0873     -0.00000
     14       8.3941     -0.00000
     15       8.6954     -0.00000
     16       8.9244      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4913      1.00000
      2      -3.6082      1.00000
      3      -2.2322      1.00000
      4      -1.4719      1.00000
      5      -0.7349      1.00000
      6      -0.3306      1.00000
      7       0.9094      1.00000
      8       2.2847      1.00000
      9       2.8659      1.00542
     10       4.7170     -0.00000
     11       5.0653     -0.00000
     12       6.9525     -0.00000
     13       7.4636     -0.00000
     14       7.7801     -0.00000
     15       8.4197     -0.00000
     16       9.3401      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4913      1.00000
      2      -3.6082      1.00000
      3      -2.2322      1.00000
      4      -1.4719      1.00000
      5      -0.7349      1.00000
      6      -0.3306      1.00000
      7       0.9094      1.00000
      8       2.2847      1.00000
      9       2.8659      1.00542
     10       4.7170     -0.00000
     11       5.0653     -0.00000
     12       6.9525     -0.00000
     13       7.4636     -0.00000
     14       7.7801     -0.00000
     15       8.4197     -0.00000
     16       9.3420      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4913      1.00000
      2      -3.6082      1.00000
      3      -2.2322      1.00000
      4      -1.4719      1.00000
      5      -0.7349      1.00000
      6      -0.3306      1.00000
      7       0.9094      1.00000
      8       2.2847      1.00000
      9       2.8659      1.00542
     10       4.7170     -0.00000
     11       5.0653     -0.00000
     12       6.9525     -0.00000
     13       7.4636     -0.00000
     14       7.7801     -0.00000
     15       8.4197     -0.00000
     16       9.3419      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4913      1.00000
      2      -3.6082      1.00000
      3      -2.2322      1.00000
      4      -1.4719      1.00000
      5      -0.7349      1.00000
      6      -0.3306      1.00000
      7       0.9094      1.00000
      8       2.2847      1.00000
      9       2.8659      1.00542
     10       4.7170     -0.00000
     11       5.0653     -0.00000
     12       6.9525     -0.00000
     13       7.4636     -0.00000
     14       7.7801     -0.00000
     15       8.4197     -0.00000
     16       9.3397      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4913      1.00000
      2      -3.6082      1.00000
      3      -2.2322      1.00000
      4      -1.4719      1.00000
      5      -0.7349      1.00000
      6      -0.3306      1.00000
      7       0.9094      1.00000
      8       2.2847      1.00000
      9       2.8659      1.00542
     10       4.7170     -0.00000
     11       5.0653     -0.00000
     12       6.9525     -0.00000
     13       7.4636     -0.00000
     14       7.7801     -0.00000
     15       8.4197     -0.00000
     16       9.3396      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4913      1.00000
      2      -3.6082      1.00000
      3      -2.2322      1.00000
      4      -1.4719      1.00000
      5      -0.7349      1.00000
      6      -0.3306      1.00000
      7       0.9094      1.00000
      8       2.2847      1.00000
      9       2.8659      1.00542
     10       4.7170     -0.00000
     11       5.0653     -0.00000
     12       6.9525     -0.00000
     13       7.4636     -0.00000
     14       7.7801     -0.00000
     15       8.4197     -0.00000
     16       9.3403      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2166      1.00000
      2      -6.3284      1.00000
      3      -4.9364      1.00000
      4      -3.0445      1.00000
      5      -0.6694      1.00000
      6       1.9785      1.00000
      7       4.3000     -0.00000
      8       4.7361     -0.00000
      9       5.3138     -0.00000
     10       5.5972     -0.00000
     11       6.0836     -0.00000
     12       6.6144     -0.00000
     13       7.1402     -0.00000
     14       7.8335     -0.00000
     15       8.4001     -0.00000
     16       8.7166     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2166      1.00000
      2      -6.3284      1.00000
      3      -4.9364      1.00000
      4      -3.0445      1.00000
      5      -0.6694      1.00000
      6       1.9785      1.00000
      7       4.3000     -0.00000
      8       4.7361     -0.00000
      9       5.3138     -0.00000
     10       5.5972     -0.00000
     11       6.0836     -0.00000
     12       6.6144     -0.00000
     13       7.1402     -0.00000
     14       7.8335     -0.00000
     15       8.3999     -0.00000
     16       8.6959     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2166      1.00000
      2      -6.3284      1.00000
      3      -4.9364      1.00000
      4      -3.0445      1.00000
      5      -0.6694      1.00000
      6       1.9785      1.00000
      7       4.3000     -0.00000
      8       4.7361     -0.00000
      9       5.3138     -0.00000
     10       5.5972     -0.00000
     11       6.0836     -0.00000
     12       6.6144     -0.00000
     13       7.1402     -0.00000
     14       7.8335     -0.00000
     15       8.3999     -0.00000
     16       8.7451      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0942      1.00000
      2      -4.2092      1.00000
      3      -2.8232      1.00000
      4      -0.9618      1.00000
      5       0.8226      1.00000
      6       1.2245      1.00000
      7       2.0723      1.00000
      8       3.2542      0.64426
      9       3.7530     -0.00247
     10       4.2887     -0.00000
     11       4.7282     -0.00000
     12       5.1894     -0.00000
     13       6.2487     -0.00000
     14       7.2292     -0.00000
     15       7.5719     -0.00000
     16       7.9952     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0942      1.00000
      2      -4.2092      1.00000
      3      -2.8232      1.00000
      4      -0.9618      1.00000
      5       0.8226      1.00000
      6       1.2245      1.00000
      7       2.0723      1.00000
      8       3.2542      0.64426
      9       3.7530     -0.00247
     10       4.2887     -0.00000
     11       4.7282     -0.00000
     12       5.1894     -0.00000
     13       6.2487     -0.00000
     14       7.2292     -0.00000
     15       7.5719     -0.00000
     16       7.9952     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0942      1.00000
      2      -4.2092      1.00000
      3      -2.8232      1.00000
      4      -0.9618      1.00000
      5       0.8226      1.00000
      6       1.2245      1.00000
      7       2.0723      1.00000
      8       3.2542      0.64426
      9       3.7530     -0.00247
     10       4.2887     -0.00000
     11       4.7282     -0.00000
     12       5.1894     -0.00000
     13       6.2487     -0.00000
     14       7.2292     -0.00000
     15       7.5719     -0.00000
     16       7.9952     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.0942      1.00000
      2      -4.2092      1.00000
      3      -2.8232      1.00000
      4      -0.9618      1.00000
      5       0.8226      1.00000
      6       1.2245      1.00000
      7       2.0723      1.00000
      8       3.2542      0.64426
      9       3.7530     -0.00247
     10       4.2887     -0.00000
     11       4.7282     -0.00000
     12       5.1894     -0.00000
     13       6.2487     -0.00000
     14       7.2292     -0.00000
     15       7.5719     -0.00000
     16       7.9952     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0942      1.00000
      2      -4.2092      1.00000
      3      -2.8232      1.00000
      4      -0.9618      1.00000
      5       0.8226      1.00000
      6       1.2245      1.00000
      7       2.0723      1.00000
      8       3.2542      0.64426
      9       3.7530     -0.00247
     10       4.2887     -0.00000
     11       4.7282     -0.00000
     12       5.1894     -0.00000
     13       6.2487     -0.00000
     14       7.2292     -0.00000
     15       7.5719     -0.00000
     16       7.9952     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.0942      1.00000
      2      -4.2092      1.00000
      3      -2.8232      1.00000
      4      -0.9618      1.00000
      5       0.8226      1.00000
      6       1.2245      1.00000
      7       2.0723      1.00000
      8       3.2542      0.64426
      9       3.7530     -0.00247
     10       4.2887     -0.00000
     11       4.7282     -0.00000
     12       5.1894     -0.00000
     13       6.2487     -0.00000
     14       7.2292     -0.00000
     15       7.5719     -0.00000
     16       7.9952     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.3823      1.00000
      2      -2.3416      1.00000
      3      -1.5008      1.00000
      4      -1.4978      1.00000
      5      -0.3799      1.00000
      6       0.0235      1.00000
      7       1.5546      1.00000
      8       2.2338      1.00000
      9       3.4185      0.05859
     10       3.6892     -0.00796
     11       4.4037     -0.00000
     12       5.1217     -0.00000
     13       6.0917     -0.00000
     14       6.6836     -0.00000
     15       6.9317     -0.00000
     16       7.6897     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3823      1.00000
      2      -2.3416      1.00000
      3      -1.5008      1.00000
      4      -1.4978      1.00000
      5      -0.3799      1.00000
      6       0.0235      1.00000
      7       1.5546      1.00000
      8       2.2338      1.00000
      9       3.4185      0.05860
     10       3.6892     -0.00796
     11       4.4037     -0.00000
     12       5.1217     -0.00000
     13       6.0917     -0.00000
     14       6.6836     -0.00000
     15       6.9317     -0.00000
     16       7.6897     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3823      1.00000
      2      -2.3416      1.00000
      3      -1.5008      1.00000
      4      -1.4978      1.00000
      5      -0.3799      1.00000
      6       0.0235      1.00000
      7       1.5546      1.00000
      8       2.2338      1.00000
      9       3.4185      0.05859
     10       3.6892     -0.00796
     11       4.4037     -0.00000
     12       5.1217     -0.00000
     13       6.0917     -0.00000
     14       6.6836     -0.00000
     15       6.9317     -0.00000
     16       7.6897     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6582      1.00000
      2      -1.7910      1.00000
      3      -0.4586      1.00000
      4       0.3191      1.00000
      5       0.3728      1.00000
      6       0.9532      1.00000
      7       1.1308      1.00000
      8       1.4316      1.00000
      9       2.5675      1.00000
     10       2.5803      1.00000
     11       4.4076     -0.00000
     12       4.4760     -0.00000
     13       5.0891     -0.00000
     14       6.4628     -0.00000
     15       6.9431     -0.00000
     16       6.9801     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.6582      1.00000
      2      -1.7910      1.00000
      3      -0.4586      1.00000
      4       0.3191      1.00000
      5       0.3728      1.00000
      6       0.9532      1.00000
      7       1.1308      1.00000
      8       1.4316      1.00000
      9       2.5675      1.00000
     10       2.5803      1.00000
     11       4.4076     -0.00000
     12       4.4760     -0.00000
     13       5.0891     -0.00000
     14       6.4628     -0.00000
     15       6.9431     -0.00000
     16       6.9801     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6582      1.00000
      2      -1.7910      1.00000
      3      -0.4586      1.00000
      4       0.3191      1.00000
      5       0.3728      1.00000
      6       0.9532      1.00000
      7       1.1308      1.00000
      8       1.4316      1.00000
      9       2.5675      1.00000
     10       2.5803      1.00000
     11       4.4076     -0.00000
     12       4.4760     -0.00000
     13       5.0891     -0.00000
     14       6.4628     -0.00000
     15       6.9431     -0.00000
     16       6.9801     -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
  8.062  13.761  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.761  23.484  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000   0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.470  -0.000   0.000  15.768  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.062  13.761   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.761  23.484   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.470  -0.000  -0.000  15.768  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.769 -62.891   0.000  -0.071  -0.000   0.000  -0.024   0.000
-62.891  33.585  -0.000   0.029   0.000  -0.000   0.014  -0.000
  0.000  -0.000   2.103  -0.000  -0.000  -0.326   0.000   0.000
 -0.071   0.029  -0.000   1.631   0.000   0.000  -0.251  -0.000
 -0.000   0.000  -0.000   0.000   2.103   0.000  -0.000  -0.326
  0.000  -0.000  -0.326   0.000   0.000   0.051  -0.000  -0.000
 -0.024   0.014   0.000  -0.251  -0.000  -0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.326  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time    202.1295: real time    203.5686
    FORNL :  cpu time      0.4518: real time      0.4575
    FORCOR:  cpu time      1.9618: real time      1.9732
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      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 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.142E-06 0.247E-06 0.181E+03   0.439E-13 0.276E-13 -.180E+03   -.245E-07 -.350E-06 -.125E+01
   -.310E-06 0.202E-06 0.892E+02   -.318E-14 -.463E-15 -.894E+02   0.146E-06 -.113E-06 0.328E+00
   -.364E-06 0.428E-06 -.537E+00   -.136E-12 -.789E-13 0.527E+00   0.434E-06 -.462E-06 0.111E-01
   -.512E-06 0.679E-07 -.902E+02   0.127E-12 0.780E-13 0.903E+02   0.444E-06 -.433E-06 -.129E+00
   0.794E-06 -.217E-06 -.179E+03   -.418E-13 -.231E-13 0.178E+03   -.770E-06 0.239E-06 0.106E+01
 -----------------------------------------------------------------------------------------------
   0.306E-06 0.128E-05 -.406E-01   -.971E-14 0.313E-14 0.000E+00   0.230E-06 -.112E-05 0.211E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000      0.000000     -0.111622
      0.00000      0.00000      2.33311        -0.000000      0.000000      0.103541
      1.42873      0.82488      4.69096        -0.000000     -0.000000      0.004824
      2.85746      1.64976      7.04932         0.000000     -0.000000      0.002349
      0.00000      0.00000      9.42578        -0.000000     -0.000000      0.000908
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000     -0.018642


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89908226 eV

  energy  without entropy=      -13.89017867  energy(sigma->0) =      -13.89611440
 
 d Force = 0.1443629E-05[ 0.572E-06, 0.231E-05]  d Energy = 0.8288553E-05-0.684E-05
 d Force =-0.4575386E-02[-0.458E-02,-0.457E-02]  d Ewald  =-0.4575386E-02 0.000E+00


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


    POTLOK:  cpu time      1.9603: real time      1.9713


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.143E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1974
 eigenvalue spectrum of G is  0.1974


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time   3282.7097: real time   3310.2627
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    61400. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2235. kBytes
   fftplans  :       4460. kBytes
   grid      :       3201. kBytes
   one-center:         12. kBytes
   HF        :          4. kBytes
   nonlr-proj:       4975. kBytes
   wavefun   :      13416. kBytes
   fock_wrk  :       3097. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    53107.613
                            User time (sec):    50365.087
                          System time (sec):     2742.525
                         Elapsed time (sec):    53555.027
  
                   Maximum memory used (kb):      278532.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       434869
                          Major page faults:          133
                 Voluntary context switches:         1150
