 vasp.6.3.2 27Jun22 (build Feb 06 2023 14:45:50) complex                        
  
 executed on             LinuxIFC date 2023.02.23  15:29:21
 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      0.3733: real time      0.3800
 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      1.2617: real time      1.2708
    SETDIJ:  cpu time      1.2491: real time      1.2544
    TRIAL :  cpu time    292.4826: real time    295.1430
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1757: real time      0.1772
    --------------------------------------------
      LOOP:  cpu time    295.1734: real time    297.8878

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1290499E+02  (-0.1534371E+00)
 number of electron      15.0000000 magnetization      -0.0000204
 augmentation part       -0.2112249 magnetization       0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.79527808
  -exchange      EXHF   =        33.26456062
  -V(xc)+E(xc)   XCENC  =       -83.63785268
  PAW double counting   =       428.36265720     -327.42849895
  entropy T*S    EENTRO =        -0.00418549
  eigenvalues    EBANDS =       -33.86559938
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -12.90499127 eV

  energy without entropy =      -12.90080578  energy(sigma->0) =      -12.90359611
  exchange ACFDT corr.  =        -0.00600780  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7226: real time      0.7281
    SETDIJ:  cpu time      1.2318: real time      1.2428
    TRIAL :  cpu time    288.4704: real time    290.9806
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1749: real time      0.1763
    --------------------------------------------
      LOOP:  cpu time    290.6022: real time    293.1305

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1418461E+00  (-0.1917418E+00)
 number of electron      15.0000000 magnetization      -0.0000231
 augmentation part       -0.1833639 magnetization       0.0000107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.27130939
  -exchange      EXHF   =        33.26731850
  -V(xc)+E(xc)   XCENC  =       -83.61244704
  PAW double counting   =       632.88645553     -531.93348036
  entropy T*S    EENTRO =        -0.00471589
  eigenvalues    EBANDS =       -34.57801833
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.04683742 eV

  energy without entropy =      -13.04212153  energy(sigma->0) =      -13.04526545
  exchange ACFDT corr.  =        -0.00616871  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7231: real time      0.7286
    SETDIJ:  cpu time      1.2451: real time      1.2504
    TRIAL :  cpu time    289.4367: real time    291.9470
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1752: real time      0.1766
    --------------------------------------------
      LOOP:  cpu time    291.5830: real time    294.1054

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1723710E+00  (-0.1732499E+00)
 number of electron      15.0000000 magnetization      -0.0000279
 augmentation part       -0.1545674 magnetization       0.0000193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -703.99347488
  -exchange      EXHF   =        33.27500104
  -V(xc)+E(xc)   XCENC  =       -83.57813749
  PAW double counting   =      1238.12658096    -1137.15017301
  entropy T*S    EENTRO =        -0.00525687
  eigenvalues    EBANDS =       -35.09311827
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.21920839 eV

  energy without entropy =      -13.21395151  energy(sigma->0) =      -13.21745609
  exchange ACFDT corr.  =        -0.00648692  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7232: real time      0.7286
    SETDIJ:  cpu time      1.2450: real time      1.2501
    TRIAL :  cpu time    287.8716: real time    290.3398
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1750: real time      0.1764
    --------------------------------------------
      LOOP:  cpu time    290.0174: real time    292.4978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1550821E+00  (-0.1442771E+00)
 number of electron      15.0000000 magnetization      -0.0000337
 augmentation part       -0.1282840 magnetization       0.0000262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.00487284
  -exchange      EXHF   =        33.28599239
  -V(xc)+E(xc)   XCENC  =       -83.54715579
  PAW double counting   =      2646.22117631    -2545.22587004
  entropy T*S    EENTRO =        -0.00573439
  eigenvalues    EBANDS =       -35.29713279
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.37429048 eV

  energy without entropy =      -13.36855609  energy(sigma->0) =      -13.37237902
  exchange ACFDT corr.  =        -0.00679814  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7223: real time      0.7277
    SETDIJ:  cpu time      1.2401: real time      1.2452
    TRIAL :  cpu time    275.9616: real time    278.3470
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1750: real time      0.1765
    --------------------------------------------
      LOOP:  cpu time    278.1016: real time    280.4991

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1305824E+00  (-0.1200356E+00)
 number of electron      15.0000000 magnetization      -0.0000383
 augmentation part       -0.1054664 magnetization       0.0000316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.09309430
  -exchange      EXHF   =        33.29640568
  -V(xc)+E(xc)   XCENC  =       -83.52666552
  PAW double counting   =      5332.17011694    -5231.16518572
  entropy T*S    EENTRO =        -0.00613727
  eigenvalues    EBANDS =       -35.37954472
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.50487287 eV

  energy without entropy =      -13.49873560  energy(sigma->0) =      -13.50282711
  exchange ACFDT corr.  =        -0.00709243  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7227: real time      0.7281
    SETDIJ:  cpu time      1.2461: real time      1.2514
    TRIAL :  cpu time    275.4387: real time    277.8087
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1755: real time      0.1769
    --------------------------------------------
      LOOP:  cpu time    277.5857: real time    279.9679

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1093141E+00  (-0.9814919E-01)
 number of electron      15.0000000 magnetization      -0.0000397
 augmentation part       -0.0857086 magnetization       0.0000360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.19690145
  -exchange      EXHF   =        33.30296836
  -V(xc)+E(xc)   XCENC  =       -83.51810772
  PAW double counting   =      9699.12003773    -9598.11515417
  entropy T*S    EENTRO =        -0.00647012
  eigenvalues    EBANDS =       -35.39972165
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.61418701 eV

  energy without entropy =      -13.60771689  energy(sigma->0) =      -13.61203030
  exchange ACFDT corr.  =        -0.00734562  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7276
    SETDIJ:  cpu time      1.2396: real time      1.2505
    TRIAL :  cpu time    276.4875: real time    278.8839
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1751: real time      0.1765
    --------------------------------------------
      LOOP:  cpu time    278.6272: real time    281.0413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8878045E-01  (-0.7616696E-01)
 number of electron      15.0000000 magnetization      -0.0000371
 augmentation part       -0.0682194 magnetization       0.0000387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.30436321
  -exchange      EXHF   =        33.30455164
  -V(xc)+E(xc)   XCENC  =       -83.51859736
  PAW double counting   =     16029.71238628   -15928.71453877
  entropy T*S    EENTRO =        -0.00672622
  eigenvalues    EBANDS =       -35.37476509
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.70296746 eV

  energy without entropy =      -13.69624124  energy(sigma->0) =      -13.70072539
  exchange ACFDT corr.  =        -0.00756444  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7218: real time      0.7273
    SETDIJ:  cpu time      1.2458: real time      1.2510
    TRIAL :  cpu time    275.6348: real time    278.0188
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1752: real time      0.1766
    --------------------------------------------
      LOOP:  cpu time    277.7804: real time    280.1766

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6795880E-01  (-0.5551451E-01)
 number of electron      15.0000000 magnetization      -0.0000310
 augmentation part       -0.0524626 magnetization       0.0000390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.35691235
  -exchange      EXHF   =        33.30227583
  -V(xc)+E(xc)   XCENC  =       -83.52339047
  PAW double counting   =     24505.70109196   -24404.71333219
  entropy T*S    EENTRO =        -0.00690289
  eigenvalues    EBANDS =       -35.37276198
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.77092627 eV

  energy without entropy =      -13.76402338  energy(sigma->0) =      -13.76862530
  exchange ACFDT corr.  =        -0.00773713  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7219: real time      0.7275
    SETDIJ:  cpu time      1.2396: real time      1.2448
    TRIAL :  cpu time    276.3786: real time    278.7637
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1747: real time      0.1762
    --------------------------------------------
      LOOP:  cpu time    278.5178: real time    280.9152

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4881053E-01  (-0.3797480E-01)
 number of electron      15.0000000 magnetization      -0.0000228
 augmentation part       -0.0384603 magnetization       0.0000364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.34703591
  -exchange      EXHF   =        33.29858244
  -V(xc)+E(xc)   XCENC  =       -83.52820837
  PAW double counting   =     35156.93594776   -35055.95768989
  entropy T*S    EENTRO =        -0.00701444
  eigenvalues    EBANDS =       -35.41325910
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.81973679 eV

  energy without entropy =      -13.81272235  energy(sigma->0) =      -13.81739865
  exchange ACFDT corr.  =        -0.00785581  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7275
    SETDIJ:  cpu time      1.2468: real time      1.2520
    TRIAL :  cpu time    276.1004: real time    278.4608
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1749: real time      0.1764
    --------------------------------------------
      LOOP:  cpu time    278.2473: real time    280.6198

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3284347E-01  (-0.2397762E-01)
 number of electron      15.0000000 magnetization      -0.0000138
 augmentation part       -0.0266671 magnetization       0.0000338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.33868198
  -exchange      EXHF   =        33.29565497
  -V(xc)+E(xc)   XCENC  =       -83.53086172
  PAW double counting   =     47624.55507978   -47523.58398706
  entropy T*S    EENTRO =        -0.00708283
  eigenvalues    EBANDS =       -35.44159896
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.85258026 eV

  energy without entropy =      -13.84549743  energy(sigma->0) =      -13.85021932
  exchange ACFDT corr.  =        -0.00793202  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7226: real time      0.7279
    SETDIJ:  cpu time      1.2462: real time      1.2512
    TRIAL :  cpu time    276.2627: real time    278.6509
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1754: real time      0.1769
    --------------------------------------------
      LOOP:  cpu time    278.4099: real time    280.8101

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2029670E-01  (-0.1366968E-01)
 number of electron      15.0000000 magnetization      -0.0000057
 augmentation part       -0.0174617 magnetization       0.0000315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.36276010
  -exchange      EXHF   =        33.29419960
  -V(xc)+E(xc)   XCENC  =       -83.53151499
  PAW double counting   =     60920.20137143   -60819.23509529
  entropy T*S    EENTRO =        -0.00712207
  eigenvalues    EBANDS =       -35.43082394
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.87287697 eV

  energy without entropy =      -13.86575490  energy(sigma->0) =      -13.87050294
  exchange ACFDT corr.  =        -0.00797817  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7289
    SETDIJ:  cpu time      1.2454: real time      1.2506
    TRIAL :  cpu time    276.9833: real time    279.3551
    CORREC:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1750: real time      0.1765
    --------------------------------------------
      LOOP:  cpu time    279.1302: real time    281.5141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1126904E-01  (-0.6947224E-02)
 number of electron      15.0000000 magnetization       0.0000005
 augmentation part       -0.0108327 magnetization       0.0000296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.39028123
  -exchange      EXHF   =        33.29365448
  -V(xc)+E(xc)   XCENC  =       -83.53153136
  PAW double counting   =     73653.19929071   -73552.23656583
  entropy T*S    EENTRO =        -0.00714086
  eigenvalues    EBANDS =       -35.41041988
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88414601 eV

  energy without entropy =      -13.87700515  energy(sigma->0) =      -13.88176572
  exchange ACFDT corr.  =        -0.00801061  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7228: real time      0.7281
    SETDIJ:  cpu time      1.2275: real time      1.2326
    TRIAL :  cpu time    277.1586: real time    279.5234
    CORREC:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1751: real time      0.1766
    --------------------------------------------
      LOOP:  cpu time    279.2871: real time    281.6638

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5545463E-02  (-0.3111746E-02)
 number of electron      15.0000000 magnetization       0.0000047
 augmentation part       -0.0064128 magnetization       0.0000274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.39982553
  -exchange      EXHF   =        33.29329057
  -V(xc)+E(xc)   XCENC  =       -83.53196051
  PAW double counting   =     84568.86219852   -84467.90257268
  entropy T*S    EENTRO =        -0.00714592
  eigenvalues    EBANDS =       -35.40251013
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88969147 eV

  energy without entropy =      -13.88254555  energy(sigma->0) =      -13.88730950
  exchange ACFDT corr.  =        -0.00802891  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7214: real time      0.7328
    SETDIJ:  cpu time      1.2468: real time      1.2519
    TRIAL :  cpu time    277.0329: real time    279.4002
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1758: real time      0.1772
    --------------------------------------------
      LOOP:  cpu time    279.1797: real time    281.5651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2379367E-02  (-0.1206582E-02)
 number of electron      15.0000000 magnetization       0.0000071
 augmentation part       -0.0036779 magnetization       0.0000247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.39956049
  -exchange      EXHF   =        33.29284984
  -V(xc)+E(xc)   XCENC  =       -83.53293098
  PAW double counting   =     92957.86916516   -92856.91247711
  entropy T*S    EENTRO =        -0.00714251
  eigenvalues    EBANDS =       -35.40080050
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89207084 eV

  energy without entropy =      -13.88492833  energy(sigma->0) =      -13.88969000
  exchange ACFDT corr.  =        -0.00803790  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7224: real time      0.7278
    SETDIJ:  cpu time      1.2491: real time      1.2543
    TRIAL :  cpu time    276.8562: real time    279.2021
    CORREC:  cpu time      0.0026: real time      0.0027
    CHARGE:  cpu time      0.1749: real time      0.1763
    --------------------------------------------
      LOOP:  cpu time    279.0059: real time    281.3638

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8722419E-03  (-0.4165672E-03)
 number of electron      15.0000000 magnetization       0.0000085
 augmentation part       -0.0021341 magnetization       0.0000231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.40002331
  -exchange      EXHF   =        33.29245279
  -V(xc)+E(xc)   XCENC  =       -83.53398569
  PAW double counting   =     98725.86633236   -98624.91195663
  entropy T*S    EENTRO =        -0.00713393
  eigenvalues    EBANDS =       -35.39744924
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89294308 eV

  energy without entropy =      -13.88580915  energy(sigma->0) =      -13.89056511
  exchange ACFDT corr.  =        -0.00804054  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7234: real time      0.7288
    SETDIJ:  cpu time      1.2427: real time      1.2478
    TRIAL :  cpu time    276.9579: real time    279.3275
    CORREC:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.1749: real time      0.1762
    --------------------------------------------
      LOOP:  cpu time    279.1022: real time    281.4839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2860884E-03  (-0.1579262E-03)
 number of electron      15.0000000 magnetization       0.0000093
 augmentation part       -0.0013774 magnetization       0.0000217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.40104931
  -exchange      EXHF   =        33.29225448
  -V(xc)+E(xc)   XCENC  =       -83.53473175
  PAW double counting   =    102211.31947700  -102110.36663181
  entropy T*S    EENTRO =        -0.00712233
  eigenvalues    EBANDS =       -35.39424300
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89322917 eV

  energy without entropy =      -13.88610684  energy(sigma->0) =      -13.89085506
  exchange ACFDT corr.  =        -0.00803948  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7227: real time      0.7281
    SETDIJ:  cpu time      1.2461: real time      1.2512
    TRIAL :  cpu time    277.1534: real time    279.4984
    CORREC:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.1727: real time      0.1810
    --------------------------------------------
      LOOP:  cpu time    279.2986: real time    281.6624

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1126983E-03  (-0.9129076E-04)
 number of electron      15.0000000 magnetization       0.0000099
 augmentation part       -0.0011035 magnetization       0.0000197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.40073714
  -exchange      EXHF   =        33.29225565
  -V(xc)+E(xc)   XCENC  =       -83.53511745
  PAW double counting   =    103999.16920441  -103898.21706206
  entropy T*S    EENTRO =        -0.00710929
  eigenvalues    EBANDS =       -35.39359210
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89334187 eV

  energy without entropy =      -13.88623258  energy(sigma->0) =      -13.89097211
  exchange ACFDT corr.  =        -0.00803628  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7225: real time      0.7278
    SETDIJ:  cpu time      1.2500: real time      1.2552
    TRIAL :  cpu time    276.4246: real time    278.7729
    CORREC:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.1756: real time      0.1771
    --------------------------------------------
      LOOP:  cpu time    278.5760: real time    280.9363

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7518957E-04  (-0.7256349E-04)
 number of electron      15.0000000 magnetization       0.0000102
 augmentation part       -0.0010981 magnetization       0.0000167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.39998285
  -exchange      EXHF   =        33.29237534
  -V(xc)+E(xc)   XCENC  =       -83.53528375
  PAW double counting   =    104692.27724064  -104591.32541730
  entropy T*S    EENTRO =        -0.00709581
  eigenvalues    EBANDS =       -35.39406901
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89341706 eV

  energy without entropy =      -13.88632125  energy(sigma->0) =      -13.89105179
  exchange ACFDT corr.  =        -0.00803194  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7226: real time      0.7279
    SETDIJ:  cpu time      1.2474: real time      1.2526
    TRIAL :  cpu time    277.1233: real time    279.4791
    CORREC:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.1750: real time      0.1764
    --------------------------------------------
      LOOP:  cpu time    279.2715: real time    281.6393

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6540571E-04  (-0.6013708E-04)
 number of electron      15.0000000 magnetization       0.0000102
 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   =      -704.39982982
  -exchange      EXHF   =        33.29253741
  -V(xc)+E(xc)   XCENC  =       -83.53536211
  PAW double counting   =    104770.34739056  -104669.39566574
  entropy T*S    EENTRO =        -0.00708242
  eigenvalues    EBANDS =       -35.39428611
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89348247 eV

  energy without entropy =      -13.88640005  energy(sigma->0) =      -13.89112166
  exchange ACFDT corr.  =        -0.00802720  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7224: real time      0.7278
    SETDIJ:  cpu time      1.2493: real time      1.2545
    TRIAL :  cpu time    276.1080: real time    278.4584
    CORREC:  cpu time      0.0027: real time      0.0028
    CHARGE:  cpu time      0.1753: real time      0.1768
    --------------------------------------------
      LOOP:  cpu time    278.2584: real time    280.6208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5596368E-04  (-0.4752312E-04)
 number of electron      15.0000000 magnetization       0.0000103
 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   =      -704.39992226
  -exchange      EXHF   =        33.29269854
  -V(xc)+E(xc)   XCENC  =       -83.53541730
  PAW double counting   =    104552.80572660  -104451.85400067
  entropy T*S    EENTRO =        -0.00706945
  eigenvalues    EBANDS =       -35.39437008
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89353843 eV

  energy without entropy =      -13.88646898  energy(sigma->0) =      -13.89118195
  exchange ACFDT corr.  =        -0.00802241  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7230: real time      0.7285
    SETDIJ:  cpu time      1.2487: real time      1.2539
    TRIAL :  cpu time    276.4449: real time    278.7773
    CORREC:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.1751: real time      0.1765
    --------------------------------------------
      LOOP:  cpu time    278.5949: real time    280.9395

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4477960E-04  (-0.3574679E-04)
 number of electron      15.0000000 magnetization       0.0000102
 augmentation part       -0.0015604 magnetization       0.0000073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.39972680
  -exchange      EXHF   =        33.29284271
  -V(xc)+E(xc)   XCENC  =       -83.53546615
  PAW double counting   =    104226.91847995  -104125.96673508
  entropy T*S    EENTRO =        -0.00705720
  eigenvalues    EBANDS =       -35.39473754
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89358321 eV

  energy without entropy =      -13.88652601  energy(sigma->0) =      -13.89123081
  exchange ACFDT corr.  =        -0.00801740  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7221: real time      0.7275
    SETDIJ:  cpu time      1.2417: real time      1.2526
    TRIAL :  cpu time    275.9873: real time    278.2811
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1776: real time      0.1791
    --------------------------------------------
      LOOP:  cpu time    278.1323: real time    280.4437

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3401657E-04  (-0.2629860E-04)
 number of electron      15.0000000 magnetization       0.0000102
 augmentation part       -0.0017076 magnetization       0.0000052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.39940031
  -exchange      EXHF   =        33.29296818
  -V(xc)+E(xc)   XCENC  =       -83.53550609
  PAW double counting   =    103896.50241565  -103795.55066812
  entropy T*S    EENTRO =        -0.00704590
  eigenvalues    EBANDS =       -35.39519849
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89361722 eV

  energy without entropy =      -13.88657132  energy(sigma->0) =      -13.89126859
  exchange ACFDT corr.  =        -0.00801265  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7225: real time      0.7279
    SETDIJ:  cpu time      1.2465: real time      1.2517
    TRIAL :  cpu time    276.6409: real time    278.8492
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.1779: real time      0.1794
    --------------------------------------------
      LOOP:  cpu time    278.7913: real time    281.0118

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2527433E-04  (-0.1926371E-04)
 number of electron      15.0000000 magnetization       0.0000101
 augmentation part       -0.0018243 magnetization       0.0000040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.39920817
  -exchange      EXHF   =        33.29307877
  -V(xc)+E(xc)   XCENC  =       -83.53553543
  PAW double counting   =    103609.98145022  -103509.02964038
  entropy T*S    EENTRO =        -0.00703563
  eigenvalues    EBANDS =       -35.39557077
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89364250 eV

  energy without entropy =      -13.88660687  energy(sigma->0) =      -13.89129729
  exchange ACFDT corr.  =        -0.00800822  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7227: real time      0.7281
    SETDIJ:  cpu time      1.2451: real time      1.2502
    TRIAL :  cpu time    277.3095: real time    279.5181
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.1771: real time      0.1786
    --------------------------------------------
      LOOP:  cpu time    279.4580: real time    281.6785

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1874064E-04  (-0.1446611E-04)
 number of electron      15.0000000 magnetization       0.0000099
 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   =      -704.39918695
  -exchange      EXHF   =        33.29317810
  -V(xc)+E(xc)   XCENC  =       -83.53555713
  PAW double counting   =    103387.54313273  -103286.59135866
  entropy T*S    EENTRO =        -0.00702642
  eigenvalues    EBANDS =       -35.39566286
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89366124 eV

  energy without entropy =      -13.88663482  energy(sigma->0) =      -13.89131910
  exchange ACFDT corr.  =        -0.00800423  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7274
    SETDIJ:  cpu time      1.2439: real time      1.2490
    TRIAL :  cpu time    276.5759: real time    278.7841
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.1771: real time      0.1786
    --------------------------------------------
      LOOP:  cpu time    278.7224: real time    280.9425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1418754E-04  (-0.1116819E-04)
 number of electron      15.0000000 magnetization       0.0000097
 augmentation part       -0.0019761 magnetization       0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.39924588
  -exchange      EXHF   =        33.29326711
  -V(xc)+E(xc)   XCENC  =       -83.53557708
  PAW double counting   =    103226.49417177  -103125.54240556
  entropy T*S    EENTRO =        -0.00701822
  eigenvalues    EBANDS =       -35.39568853
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89367543 eV

  energy without entropy =      -13.88665721  energy(sigma->0) =      -13.89133602
  exchange ACFDT corr.  =        -0.00800070  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7225: real time      0.7278
    SETDIJ:  cpu time      1.2452: real time      1.2503
    TRIAL :  cpu time    277.5485: real time    279.7557
    CORREC:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.1778: real time      0.1793
    --------------------------------------------
      LOOP:  cpu time    279.6973: real time    281.9164

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1100384E-04  (-0.8831061E-05)
 number of electron      15.0000000 magnetization       0.0000095
 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   =      -704.39933514
  -exchange      EXHF   =        33.29334528
  -V(xc)+E(xc)   XCENC  =       -83.53559839
  PAW double counting   =    103116.68849819  -103015.73676483
  entropy T*S    EENTRO =        -0.00701098
  eigenvalues    EBANDS =       -35.39564249
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89368643 eV

  energy without entropy =      -13.88667545  energy(sigma->0) =      -13.89134944
  exchange ACFDT corr.  =        -0.00799761  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7225: real time      0.7278
    SETDIJ:  cpu time      1.2441: real time      1.2493
    TRIAL :  cpu time    276.3906: real time    278.5923
    CORREC:  cpu time      0.0029: real time      0.0030
    EDDIAG:  cpu time    275.8729: real time    278.0785
    CHARGE:  cpu time      0.1772: real time      0.1787
    --------------------------------------------
      LOOP:  cpu time    554.4109: real time    558.8302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8696545E-05  (-0.7070325E-05)
 number of electron      15.0000000 magnetization       0.0000094
 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   =      -704.39945266
  -exchange      EXHF   =        33.29347149
  -V(xc)+E(xc)   XCENC  =       -83.53562118
  PAW double counting   =    103045.43207625  -102944.48035591
  entropy T*S    EENTRO =        -0.00700463
  eigenvalues    EBANDS =       -35.39557266
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89369513 eV

  energy without entropy =      -13.88669049  energy(sigma->0) =      -13.89136025
  exchange ACFDT corr.  =        -0.00799495  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   2.3187


 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:         3.2302048045

 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      12.0247      0.00000
     13      12.0819      0.00000
     14      16.3674      0.00000
     15      16.4642      0.00000
     16      16.4834      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      12.1437      0.00000
     13      12.2797      0.00000
     14      12.3949      0.00000
     15      13.1877      0.00000
     16      14.2525      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      12.1752      0.00000
     13      12.2501      0.00000
     14      12.3982      0.00000
     15      13.2114      0.00000
     16      13.9815      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      12.1678      0.00000
     13      12.2466      0.00000
     14      12.3999      0.00000
     15      13.1957      0.00000
     16      14.0554      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       9.2855      0.00000
     13       9.4238      0.00000
     14       9.5958      0.00000
     15      11.6681      0.00000
     16      12.8968      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       6.4019     -0.00000
     10       7.9800     -0.00000
     11       8.7131     -0.00000
     12       9.2556      0.00000
     13       9.4107      0.00000
     14       9.6579      0.00000
     15      11.7775      0.00000
     16      12.5318      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       9.3816      0.00000
     14       9.6314      0.00000
     15      11.8446      0.00000
     16      12.6756      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     -0.00003
     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      10.4553      0.00000
     13      10.6145      0.00000
     14      11.0287      0.00000
     15      11.1226      0.00000
     16      12.0312      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      10.4820      0.00000
     13      10.5837      0.00000
     14      10.9933      0.00000
     15      11.3710      0.00000
     16      12.3896      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      10.4616      0.00000
     13      10.5186      0.00000
     14      10.9791      0.00000
     15      11.1462      0.00000
     16      12.1392      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       7.0046     -0.00000
     11       7.2625     -0.00000
     12       8.4245     -0.00000
     13       8.7643      0.00000
     14       9.4674      0.00000
     15       9.6422      0.00000
     16       9.8391      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8305      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       7.2551     -0.00000
     12       8.4008     -0.00000
     13       8.6662      0.00000
     14       9.5096      0.00000
     15       9.7616      0.00000
     16       9.7762      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       6.7166     -0.00000
     10       7.0046     -0.00000
     11       7.2571     -0.00000
     12       8.4005     -0.00000
     13       8.7035      0.00000
     14       9.5386      0.00000
     15       9.6937      0.00000
     16       9.8193      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       6.7159     -0.00000
     10       7.0044     -0.00000
     11       7.2544     -0.00000
     12       8.3968     -0.00000
     13       8.6849      0.00000
     14       9.4780      0.00000
     15       9.7038      0.00000
     16       9.8560      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8305      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       6.7156     -0.00000
     10       7.0043     -0.00000
     11       7.2542     -0.00000
     12       8.3775     -0.00000
     13       8.5848      0.00000
     14       9.5068      0.00000
     15       9.7085      0.00000
     16       9.9056      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       6.7170     -0.00000
     10       7.0046     -0.00000
     11       7.2612     -0.00000
     12       8.3901     -0.00000
     13       8.6439      0.00000
     14       9.4856      0.00000
     15       9.6790      0.00000
     16       9.8282      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      0.71326
      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       8.4468      0.00000
     15       8.6116      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      0.71327
      9       4.3912     -0.00000
     10       5.5213     -0.00000
     11       6.1357     -0.00000
     12       7.4585     -0.00000
     13       8.2868      0.00000
     14       8.4903      0.00000
     15       8.5157      0.00000
     16       9.5777      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      0.71305
      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      0.71325
      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       8.6181      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      0.71333
      9       4.3911     -0.00000
     10       5.5212     -0.00000
     11       6.1357     -0.00000
     12       7.4579     -0.00000
     13       8.3301      0.00000
     14       8.3721      0.00000
     15       8.5859      0.00000
     16       9.5122      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      10.1154      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       2.3160      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       8.2710      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       7.8567      0.00000
     15       8.2815      0.00000
     16       9.7740      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       5.2616     -0.00000
     10       5.5118     -0.00000
     11       6.0744     -0.00000
     12       6.5483     -0.00000
     13       7.3157      0.00000
     14       7.9462      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      0.65115
      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       8.9073      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      0.65143
      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      0.65125
      9       3.6733     -0.00375
     10       4.2460     -0.00000
     11       4.6788     -0.00000
     12       5.1498     -0.00000
     13       6.5116      0.00000
     14       7.3648      0.00000
     15       7.3668      0.00000
     16       8.2359      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      0.65103
      9       3.6733     -0.00375
     10       4.2460     -0.00000
     11       4.6788     -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      0.65149
      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       7.8738      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       3.3259      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      0.14308
     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       4.4429     -0.00000
     12       4.4524     -0.00000
     13       5.1309      0.00000
     14       6.4819      0.00000
     15       6.9792      0.00000
     16       7.8701      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       5.1152      0.00000
     14       6.6844      0.00000
     15       6.8544      0.00000
     16       6.9362      0.00000

 k-point    52 :      -0.3000    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       0.2106      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       5.2390      0.00000
     14       6.4208      0.00000
     15       6.9388      0.00000
     16       6.9585      0.00000
 Fermi energy:         3.2302048045

 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      12.0225      0.00000
     13      12.0841      0.00000
     14      16.3056      0.00000
     15      16.4420      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      12.1481      0.00000
     13      12.2694      0.00000
     14      12.4136      0.00000
     15      13.1947      0.00000
     16      14.0859      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      12.1620      0.00000
     13      12.2615      0.00000
     14      12.3773      0.00000
     15      13.2123      0.00000
     16      13.9691      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      12.1541      0.00000
     13      12.2725      0.00000
     14      12.3693      0.00000
     15      13.2234      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       9.2032      0.00000
     13       9.2933      0.00000
     14       9.8015      0.00000
     15      12.3942      0.00000
     16      12.6630      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       9.1990      0.00000
     13       9.3514      0.00000
     14       9.7701      0.00000
     15      11.6353      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       9.2818      0.00000
     13       9.3712      0.00000
     14       9.7871      0.00000
     15      11.7814      0.00000
     16      12.4989      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       9.9554      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       8.8703      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       6.0409     -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      10.4695      0.00000
     13      10.6282      0.00000
     14      10.9920      0.00000
     15      11.1625      0.00000
     16      11.9132      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      10.4821      0.00000
     13      10.5992      0.00000
     14      11.1240      0.00000
     15      11.4993      0.00000
     16      12.0712      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       8.6212     -0.00000
     11       8.6554     -0.00000
     12      10.4755      0.00000
     13      10.5568      0.00000
     14      10.9771      0.00000
     15      11.1111      0.00000
     16      12.3561      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       7.2513     -0.00000
     12       8.3278     -0.00000
     13       8.7232      0.00000
     14       9.4389      0.00000
     15       9.7107      0.00000
     16       9.9238      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       6.7163     -0.00000
     10       7.0045     -0.00000
     11       7.2530     -0.00000
     12       8.3289     -0.00000
     13       8.7258      0.00000
     14       9.5892      0.00000
     15       9.7197      0.00000
     16       9.8220      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       7.2530     -0.00000
     12       8.3122     -0.00000
     13       8.7583      0.00000
     14       9.6889      0.00000
     15       9.6912      0.00000
     16       9.7354      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       7.2446     -0.00000
     12       8.3116     -0.00000
     13       8.8270      0.00000
     14       9.3268      0.00000
     15       9.7801      0.00000
     16       9.9069      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       7.2469     -0.00000
     12       8.3322     -0.00000
     13       8.7852      0.00000
     14       9.5273      0.00000
     15       9.6734      0.00000
     16       9.7854      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       6.7156     -0.00000
     10       7.0043     -0.00000
     11       7.2467     -0.00000
     12       8.3199     -0.00000
     13       8.6860      0.00000
     14       9.6202      0.00000
     15       9.7034      0.00000
     16       9.8029      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      0.71352
      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      0.71326
      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      0.71326
      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       9.7656      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       8.5115      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       7.5403      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       8.3011      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       5.1006     -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       7.6523      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      -7.3221      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       4.2426     -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      0.65131
      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      0.65086
      9       3.6733     -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      0.65104
      9       3.6733     -0.00375
     10       4.2459     -0.00000
     11       4.6786     -0.00000
     12       5.1498     -0.00000
     13       6.6346      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      0.65152
      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      0.65121
      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      0.65092
      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      0.14273
     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       6.8273      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      -0.0367      1.00000
      7       1.5220      1.00000
      8       2.2115      1.00000
      9       3.3259      0.14281
     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       5.2763      0.00000
     14       6.6087      0.00000
     15       6.7654      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       5.1988      0.00000
     14       6.5917      0.00000
     15       6.8517      0.00000
     16       6.9130      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       6.7139      0.00000
     15       6.8468      0.00000
     16       6.8633      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    201.2172: real time    202.5902
    FORNL :  cpu time      0.4505: real time      0.4553
    FORCOR:  cpu time      1.9665: real time      1.9769
    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
 -----------------------------------------------------------------------------------------------
   0.477E-03 0.417E-03 0.183E+03   0.436E-13 0.276E-13 -.182E+03   -.483E-03 -.425E-03 -.132E+01
   0.330E-03 -.254E-03 0.912E+02   -.299E-14 0.229E-14 -.913E+02   -.360E-03 0.272E-03 0.148E+00
   0.242E-03 -.375E-04 0.760E-03   -.135E-12 -.815E-13 0.581E-11   -.247E-03 -.211E-04 -.126E-02
   -.108E-03 0.181E-03 -.912E+02   0.132E-12 0.810E-13 0.913E+02   0.780E-04 -.224E-03 -.148E+00
   0.106E-03 -.474E-03 -.183E+03   -.476E-13 -.263E-13 0.182E+03   -.106E-03 0.541E-03 0.132E+01
 -----------------------------------------------------------------------------------------------
   0.110E-02 -.175E-03 0.207E-02   -.971E-14 0.313E-14 -.568E-13   -.112E-02 0.142E-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      0.039759
      1.42873      0.82488      4.66621         0.000008     -0.000053     -0.000259
      2.85746      1.64976      6.99932        -0.000020     -0.000034     -0.039332
      0.00000      0.00000      9.33242         0.000012      0.000064      0.140919
 -----------------------------------------------------------------------------------
    total drift:                               -0.000045     -0.000030     -0.000925


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



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

  energy  without entropy=      -13.88669049  energy(sigma->0) =      -13.89136025
 


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


    POTLOK:  cpu time      1.9553: real time      1.9660


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


 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      1.2187: real time      1.4304
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0612: real time      0.0615
    POTLOK:  cpu time      1.9560: real time      1.9672
    EDDIAG:  cpu time    274.2098: real time    276.4344
    CHARGE:  cpu time      0.2016: real time      0.2032
 writing wavefunctions
     LOOP+:  cpu time   8337.4506: real time   8408.4466


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


    POTLOK:  cpu time      0.7245: real time      0.7300
    SETDIJ:  cpu time      1.2408: real time      1.2459
    TRIAL :  cpu time    276.2301: real time    278.4988
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2027: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    278.4082: real time    280.6900

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2250661E-03  (-0.7726939E-03)
 number of electron      15.0000000 magnetization       0.0000069
 augmentation part       -0.0021107 magnetization       0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.55627045
  -Hartree energ DENC   =      -703.90572321
  -exchange      EXHF   =        33.28982029
  -V(xc)+E(xc)   XCENC  =       -83.53707429
  PAW double counting   =    102995.19830874  -102894.24618430
  entropy T*S    EENTRO =        -0.00742944
  eigenvalues    EBANDS =       -34.82283785
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89346137 eV

  energy without entropy =      -13.88603193  energy(sigma->0) =      -13.89098489
  exchange ACFDT corr.  =        -0.00832668  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7288
    SETDIJ:  cpu time      1.2343: real time      1.2393
    TRIAL :  cpu time    277.6541: real time    279.9312
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2032: real time      0.2048
    --------------------------------------------
      LOOP:  cpu time    279.8184: real time    282.1076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5668642E-03  (-0.4871944E-03)
 number of electron      15.0000000 magnetization       0.0000058
 augmentation part       -0.0021154 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.55627045
  -Hartree energ DENC   =      -703.47122379
  -exchange      EXHF   =        33.28750460
  -V(xc)+E(xc)   XCENC  =       -83.53793811
  PAW double counting   =    102987.80061693  -102886.84848492
  entropy T*S    EENTRO =        -0.00746677
  eigenvalues    EBANDS =       -35.25472821
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89402823 eV

  energy without entropy =      -13.88656146  energy(sigma->0) =      -13.89153931
  exchange ACFDT corr.  =        -0.00831649  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7290
    SETDIJ:  cpu time      1.2439: real time      1.2494
    TRIAL :  cpu time    277.6177: real time    279.8756
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2035: real time      0.2050
    --------------------------------------------
      LOOP:  cpu time    279.7918: real time    282.0624

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3249998E-03  (-0.2116388E-03)
 number of electron      15.0000000 magnetization       0.0000050
 augmentation part       -0.0021234 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.55627045
  -Hartree energ DENC   =      -703.24196385
  -exchange      EXHF   =        33.28560533
  -V(xc)+E(xc)   XCENC  =       -83.53864371
  PAW double counting   =    102975.53406089  -102874.58189632
  entropy T*S    EENTRO =        -0.00751065
  eigenvalues    EBANDS =       -35.48170350
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89435323 eV

  energy without entropy =      -13.88684258  energy(sigma->0) =      -13.89184968
  exchange ACFDT corr.  =        -0.00834092  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7287
    SETDIJ:  cpu time      1.2393: real time      1.2443
    TRIAL :  cpu time    276.2467: real time    278.5075
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2028: real time      0.2044
    --------------------------------------------
      LOOP:  cpu time    278.4151: real time    280.6884

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1287371E-03  (-0.9347023E-04)
 number of electron      15.0000000 magnetization       0.0000044
 augmentation part       -0.0021353 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.55627045
  -Hartree energ DENC   =      -703.29877505
  -exchange      EXHF   =        33.28507974
  -V(xc)+E(xc)   XCENC  =       -83.53885583
  PAW double counting   =    102960.95882114  -102860.00669733
  entropy T*S    EENTRO =        -0.00752122
  eigenvalues    EBANDS =       -35.42419867
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89448197 eV

  energy without entropy =      -13.88696075  energy(sigma->0) =      -13.89197489
  exchange ACFDT corr.  =        -0.00837716  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7228: real time      0.7286
    SETDIJ:  cpu time      1.2345: real time      1.2395
    TRIAL :  cpu time    276.9473: real time    279.2235
    CORREC:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.2034: real time      0.2050
    --------------------------------------------
      LOOP:  cpu time    279.1115: real time    281.4001

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6320231E-04  (-0.6807814E-04)
 number of electron      15.0000000 magnetization       0.0000038
 augmentation part       -0.0021479 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.55627045
  -Hartree energ DENC   =      -703.38085160
  -exchange      EXHF   =        33.28532836
  -V(xc)+E(xc)   XCENC  =       -83.53879838
  PAW double counting   =    102948.92405671  -102847.97198920
  entropy T*S    EENTRO =        -0.00750159
  eigenvalues    EBANDS =       -35.34242454
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89454517 eV

  energy without entropy =      -13.88704357  energy(sigma->0) =      -13.89204464
  exchange ACFDT corr.  =        -0.00838472  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7234: real time      0.7289
    SETDIJ:  cpu time      1.2444: real time      1.2498
    TRIAL :  cpu time    276.9797: real time    279.2411
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2030: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time    279.1538: real time    281.4279

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4994016E-04  (-0.3485337E-04)
 number of electron      15.0000000 magnetization       0.0000033
 augmentation part       -0.0021573 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.55627045
  -Hartree energ DENC   =      -703.37751875
  -exchange      EXHF   =        33.28570177
  -V(xc)+E(xc)   XCENC  =       -83.53869835
  PAW double counting   =    102941.39076716  -102840.43878210
  entropy T*S    EENTRO =        -0.00748137
  eigenvalues    EBANDS =       -35.34621793
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89459511 eV

  energy without entropy =      -13.88711374  energy(sigma->0) =      -13.89210132
  exchange ACFDT corr.  =        -0.00836455  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7234: real time      0.7288
    SETDIJ:  cpu time      1.2345: real time      1.2395
    TRIAL :  cpu time    275.5821: real time    277.8423
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2028: real time      0.2045
    --------------------------------------------
      LOOP:  cpu time    277.7465: real time    280.0187

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2255102E-04  (-0.1553408E-04)
 number of electron      15.0000000 magnetization       0.0000028
 augmentation part       -0.0021624 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.55627045
  -Hartree energ DENC   =      -703.36383510
  -exchange      EXHF   =        33.28603902
  -V(xc)+E(xc)   XCENC  =       -83.53859980
  PAW double counting   =    102936.42249938  -102835.47055701
  entropy T*S    EENTRO =        -0.00747641
  eigenvalues    EBANDS =       -35.36033749
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89461766 eV

  energy without entropy =      -13.88714125  energy(sigma->0) =      -13.89212552
  exchange ACFDT corr.  =        -0.00834589  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7289
    SETDIJ:  cpu time      1.2366: real time      1.2416
    TRIAL :  cpu time    276.6841: real time    278.9434
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2031: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time    278.8508: real time    281.1219

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1142565E-04  (-0.1043865E-04)
 number of electron      15.0000000 magnetization       0.0000024
 augmentation part       -0.0021640 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.55627045
  -Hartree energ DENC   =      -703.39052565
  -exchange      EXHF   =        33.28631384
  -V(xc)+E(xc)   XCENC  =       -83.53850977
  PAW double counting   =    102932.97551685  -102832.02358251
  entropy T*S    EENTRO =        -0.00748085
  eigenvalues    EBANDS =       -35.33402014
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89462909 eV

  energy without entropy =      -13.88714824  energy(sigma->0) =      -13.89213547
  exchange ACFDT corr.  =        -0.00834387  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7231: real time      0.7289
    SETDIJ:  cpu time      1.2316: real time      1.2365
    TRIAL :  cpu time    276.0140: real time    278.2866
    CORREC:  cpu time      0.0029: real time      0.0029
    EDDIAG:  cpu time    274.5074: real time    276.7750
    CHARGE:  cpu time      0.2024: real time      0.2040
    --------------------------------------------
      LOOP:  cpu time    552.6821: real time    557.2348

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7669645E-05  (-0.6359034E-05)
 number of electron      15.0000000 magnetization       0.0000020
 augmentation part       -0.0021641 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.55627045
  -Hartree energ DENC   =      -703.42009911
  -exchange      EXHF   =        33.28635370
  -V(xc)+E(xc)   XCENC  =       -83.53847242
  PAW double counting   =    102931.04201261  -102830.09006978
  entropy T*S    EENTRO =        -0.00748470
  eigenvalues    EBANDS =       -35.30460388
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89463676 eV

  energy without entropy =      -13.88715205  energy(sigma->0) =      -13.89214185
  exchange ACFDT corr.  =        -0.00835101  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9802


 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:         3.2368612544

 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      16.8151      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      14.1171      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      13.2326      0.00000
     16      13.9982      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      14.0689      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      12.8648      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      12.7173      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      11.6281      0.00000
     16      12.8147      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      0.00581
     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      11.0340      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     -0.03079
     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      10.6595      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       8.6163     -0.00000
     11       8.6482     -0.00000
     12      10.4554      0.00000
     13      10.5099      0.00000
     14      10.9998      0.00000
     15      11.1753      0.00000
     16      12.0501      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      10.4604      0.00000
     13      10.5096      0.00000
     14      11.0277      0.00000
     15      11.2530      0.00000
     16      12.3048      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      10.5058      0.00000
     14      10.9859      0.00000
     15      11.1598      0.00000
     16      12.0972      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       8.7765      0.00000
     14       9.3958      0.00000
     15       9.8148      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       8.7759      0.00000
     14       9.3848      0.00000
     15       9.8074      0.00000
     16       9.9790      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       8.1956     -0.00000
     13       8.7811      0.00000
     14       9.4239      0.00000
     15       9.8167      0.00000
     16       9.9558      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       8.1952     -0.00000
     13       8.7785      0.00000
     14       9.3762      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       8.7761      0.00000
     14       9.3657      0.00000
     15       9.8189      0.00000
     16       9.9579      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       8.7786      0.00000
     14       9.3660      0.00000
     15       9.8125      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      0.70194
      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      0.70215
      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      0.70203
      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       8.7266      0.00000
     16       9.4935      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       6.1350     -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      0.70217
      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       5.0995     -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       9.7366      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       5.0995     -0.00000
     12       6.8947     -0.00000
     13       7.4659     -0.00000
     14       7.7796     -0.00000
     15       8.4409     -0.00000
     16       9.4529      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       9.6782      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       9.7333      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      0.65435
      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       8.5492      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      0.65438
      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      0.65428
      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      0.65442
      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      0.65458
      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      0.15658
     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      0.15671
     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       6.4736     -0.00000
     15       7.0112     -0.00000
     16       7.1247     -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:         3.2368612544

 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      13.2221      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      13.2302      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      12.1921      0.00000
     16      12.6821      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      12.7391      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      11.6162      0.00000
     16      12.6495      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       1.1867      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      10.8781      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      10.5071      0.00000
     14      10.9888      0.00000
     15      11.1467      0.00000
     16      12.0706      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      10.4685      0.00000
     13      10.5087      0.00000
     14      11.0540      0.00000
     15      11.1383      0.00000
     16      12.2709      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      10.4578      0.00000
     13      10.5063      0.00000
     14      10.9890      0.00000
     15      11.1439      0.00000
     16      12.2982      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       8.7766      0.00000
     14       9.3745      0.00000
     15       9.8177      0.00000
     16       9.9769      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       8.7802      0.00000
     14       9.4172      0.00000
     15       9.8148      0.00000
     16       9.9754      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       0.5539      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       9.4223      0.00000
     15       9.8154      0.00000
     16       9.9762      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       0.5539      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       8.1957     -0.00000
     13       8.7881      0.00000
     14       9.3840      0.00000
     15       9.8141      0.00000
     16       9.9819      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       8.7757      0.00000
     14       9.3662      0.00000
     15       9.8080      0.00000
     16       9.9786      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       8.7765      0.00000
     14       9.3883      0.00000
     15       9.8207      0.00000
     16       9.9702      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      0.70224
      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      0.70203
      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      0.70212
      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      0.70225
      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      0.70203
      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       9.9869      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       4.2464     -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      0.65449
      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       7.9848     -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      -0.9934      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       4.6840     -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       6.2116     -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      0.15648
     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       2.2115      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       4.4427     -0.00000
     12       4.4517     -0.00000
     13       5.0746     -0.00000
     14       6.4651     -0.00000
     15       6.9923     -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    200.3673: real time    201.7991
    FORNL :  cpu time      0.4510: real time      0.4559
    FORCOR:  cpu time      1.9682: 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
 -----------------------------------------------------------------------------------------------
   0.109E-04 0.729E-05 0.183E+03   0.436E-13 0.276E-13 -.182E+03   -.109E-04 -.913E-05 -.132E+01
   0.169E-04 -.143E-04 0.912E+02   -.336E-14 0.216E-14 -.913E+02   -.165E-04 0.161E-04 0.151E+00
   -.639E-05 -.124E-04 -.618E-01   -.137E-12 -.804E-13 0.626E-01   0.750E-05 0.119E-04 -.759E-02
   -.756E-05 0.322E-05 -.914E+02   0.132E-12 0.846E-13 0.915E+02   0.956E-05 -.239E-05 -.101E+00
   -.226E-04 -.258E-04 -.183E+03   -.455E-13 -.308E-13 0.181E+03   0.225E-04 0.316E-04 0.128E+01
 -----------------------------------------------------------------------------------------------
   -.791E-05 -.435E-04 -.112E-01   -.971E-14 0.313E-14 0.284E-13   0.122E-04 0.480E-04 0.554E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000003     -0.136409
      0.00000      0.00000      2.33311         0.000000      0.000001      0.045758
      1.42873      0.82488      4.66621         0.000000     -0.000002     -0.005400
      2.85746      1.64976      6.99742         0.000001     -0.000000     -0.010345
      0.00000      0.00000      9.33922        -0.000001      0.000005      0.106397
 -----------------------------------------------------------------------------------
    total drift:                                0.000005      0.000006     -0.005654


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89463676 eV

  energy  without entropy=      -13.88715205  energy(sigma->0) =      -13.89214185
 
 d Force = 0.8877955E-03[ 0.743E-03, 0.103E-02]  d Energy = 0.9416273E-03-0.538E-04
 d Force = 0.1061174E+01[ 0.106E+01, 0.106E+01]  d Ewald  = 0.1061174E+01-0.299E-06


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


    POTLOK:  cpu time      1.9545: real time      1.9656


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.551E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.9552
 eigenvalue spectrum of G is  2.9552


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


    WAVPRE:  cpu time      0.0060: real time      0.0573
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0614: real time      0.0617
    POTLOK:  cpu time      1.9565: real time      1.9676
    EDDIAG:  cpu time    274.0940: real time    276.3597
    CHARGE:  cpu time      0.2023: real time      0.2039
 writing wavefunctions
     LOOP+:  cpu time   3265.6917: real time   3292.8614


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


    POTLOK:  cpu time      0.7242: real time      0.7297
    SETDIJ:  cpu time      1.2412: real time      1.2466
    TRIAL :  cpu time    275.7361: real time    278.0243
    CORREC:  cpu time      0.0027: real time      0.0028
    CHARGE:  cpu time      0.2025: real time      0.2045
    --------------------------------------------
      LOOP:  cpu time    277.9141: real time    280.2175

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3749239E-02  (-0.3111923E-02)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0022814 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.94443955
  -Hartree energ DENC   =      -701.82092521
  -exchange      EXHF   =        33.27649900
  -V(xc)+E(xc)   XCENC  =       -83.54178845
  PAW double counting   =    102783.42565131  -102682.47245987
  entropy T*S    EENTRO =        -0.00832754
  eigenvalues    EBANDS =       -34.27538706
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89087985 eV

  energy without entropy =      -13.88255230  energy(sigma->0) =      -13.88810400
  exchange ACFDT corr.  =        -0.00897169  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7289
    SETDIJ:  cpu time      1.2389: real time      1.2443
    TRIAL :  cpu time    275.7346: real time    278.0125
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2026: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time    277.9031: real time    280.1934

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2351436E-02  (-0.2112470E-02)
 number of electron      15.0000000 magnetization      -0.0000010
 augmentation part       -0.0022757 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.94443955
  -Hartree energ DENC   =      -701.06911100
  -exchange      EXHF   =        33.27204862
  -V(xc)+E(xc)   XCENC  =       -83.54342519
  PAW double counting   =    102774.06794019  -102673.11465468
  entropy T*S    EENTRO =        -0.00841456
  eigenvalues    EBANDS =       -35.02352548
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89323128 eV

  energy without entropy =      -13.88481672  energy(sigma->0) =      -13.89042643
  exchange ACFDT corr.  =        -0.00926532  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7244: real time      0.7302
    SETDIJ:  cpu time      1.2415: real time      1.2465
    TRIAL :  cpu time    275.7475: real time    278.0271
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2029: real time      0.2045
    --------------------------------------------
      LOOP:  cpu time    277.9201: real time    280.2121

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1432371E-02  (-0.8874897E-03)
 number of electron      15.0000000 magnetization      -0.0000017
 augmentation part       -0.0022766 magnetization      -0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.94443955
  -Hartree energ DENC   =      -700.64582750
  -exchange      EXHF   =        33.26824386
  -V(xc)+E(xc)   XCENC  =       -83.54480307
  PAW double counting   =    102761.52321978  -102660.56990412
  entropy T*S    EENTRO =        -0.00849642
  eigenvalues    EBANDS =       -35.44300184
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89466365 eV

  energy without entropy =      -13.88616723  energy(sigma->0) =      -13.89183151
  exchange ACFDT corr.  =        -0.00904200  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7226: real time      0.7284
    SETDIJ:  cpu time      1.2378: real time      1.2429
    TRIAL :  cpu time    275.5953: real time    277.8852
    CORREC:  cpu time      0.0027: real time      0.0028
    CHARGE:  cpu time      0.2028: real time      0.2044
    --------------------------------------------
      LOOP:  cpu time    277.7618: real time    280.0642

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5586638E-03  (-0.4332519E-03)
 number of electron      15.0000000 magnetization      -0.0000022
 augmentation part       -0.0022861 magnetization      -0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.94443955
  -Hartree energ DENC   =      -700.70957298
  -exchange      EXHF   =        33.26703076
  -V(xc)+E(xc)   XCENC  =       -83.54525615
  PAW double counting   =    102750.46933223  -102649.51607099
  entropy T*S    EENTRO =        -0.00851365
  eigenvalues    EBANDS =       -35.37801257
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89522232 eV

  energy without entropy =      -13.88670867  energy(sigma->0) =      -13.89238443
  exchange ACFDT corr.  =        -0.00910809  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7283
    SETDIJ:  cpu time      1.2359: real time      1.2412
    TRIAL :  cpu time    275.4549: real time    277.6958
    CORREC:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.2030: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time    277.6198: real time    279.8732

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3070093E-03  (-0.2981811E-03)
 number of electron      15.0000000 magnetization      -0.0000026
 augmentation part       -0.0022975 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.94443955
  -Hartree energ DENC   =      -700.84180018
  -exchange      EXHF   =        33.26741296
  -V(xc)+E(xc)   XCENC  =       -83.54516349
  PAW double counting   =    102748.22848896  -102647.27538176
  entropy T*S    EENTRO =        -0.00848138
  eigenvalues    EBANDS =       -35.24639597
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89552933 eV

  energy without entropy =      -13.88704794  energy(sigma->0) =      -13.89270220
  exchange ACFDT corr.  =        -0.00911672  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7255: real time      0.7309
    SETDIJ:  cpu time      1.2413: real time      1.2463
    TRIAL :  cpu time    275.6758: real time    277.9194
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2034: real time      0.2050
    --------------------------------------------
      LOOP:  cpu time    277.8495: real time    280.1052

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2197897E-03  (-0.1509135E-03)
 number of electron      15.0000000 magnetization      -0.0000029
 augmentation part       -0.0023037 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.94443955
  -Hartree energ DENC   =      -700.85411236
  -exchange      EXHF   =        33.26816170
  -V(xc)+E(xc)   XCENC  =       -83.54494530
  PAW double counting   =    102756.10159349  -102655.14860564
  entropy T*S    EENTRO =        -0.00844921
  eigenvalues    EBANDS =       -35.23518343
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89574912 eV

  energy without entropy =      -13.88729990  energy(sigma->0) =      -13.89293271
  exchange ACFDT corr.  =        -0.00907845  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7232: real time      0.7286
    SETDIJ:  cpu time      1.2441: real time      1.2491
    TRIAL :  cpu time    275.8850: real time    278.1234
    CORREC:  cpu time      0.0027: real time      0.0028
    CHARGE:  cpu time      0.2027: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    278.0583: real time    280.3087

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1013749E-03  (-0.6972831E-04)
 number of electron      15.0000000 magnetization      -0.0000032
 augmentation part       -0.0023028 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.94443955
  -Hartree energ DENC   =      -700.85090753
  -exchange      EXHF   =        33.26885933
  -V(xc)+E(xc)   XCENC  =       -83.54472602
  PAW double counting   =    102769.17419856  -102668.22131412
  entropy T*S    EENTRO =        -0.00844181
  eigenvalues    EBANDS =       -35.23933529
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89585049 eV

  energy without entropy =      -13.88740868  energy(sigma->0) =      -13.89303655
  exchange ACFDT corr.  =        -0.00904428  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7234: real time      0.7289
    SETDIJ:  cpu time      1.2459: real time      1.2510
    TRIAL :  cpu time    276.2121: real time    278.4447
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2030: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time    278.3879: real time    280.6326

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5185051E-04  (-0.4514031E-04)
 number of electron      15.0000000 magnetization      -0.0000035
 augmentation part       -0.0022971 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.94443955
  -Hartree energ DENC   =      -700.90215745
  -exchange      EXHF   =        33.26937961
  -V(xc)+E(xc)   XCENC  =       -83.54454945
  PAW double counting   =    102783.14604387  -102682.19318544
  entropy T*S    EENTRO =        -0.00845058
  eigenvalues    EBANDS =       -35.18881547
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89590234 eV

  energy without entropy =      -13.88745176  energy(sigma->0) =      -13.89308548
  exchange ACFDT corr.  =        -0.00903999  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7290
    SETDIJ:  cpu time      1.2388: real time      1.2438
    TRIAL :  cpu time    277.3548: real time    279.6018
    CORREC:  cpu time      0.0027: real time      0.0028
    CHARGE:  cpu time      0.2018: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    279.5222: real time    281.7812

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3419188E-04  (-0.2825657E-04)
 number of electron      15.0000000 magnetization      -0.0000039
 augmentation part       -0.0022894 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.94443955
  -Hartree energ DENC   =      -700.94772396
  -exchange      EXHF   =        33.26954670
  -V(xc)+E(xc)   XCENC  =       -83.54448902
  PAW double counting   =    102796.90054437  -102695.94766324
  entropy T*S    EENTRO =        -0.00845988
  eigenvalues    EBANDS =       -35.14352460
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89593653 eV

  energy without entropy =      -13.88747665  energy(sigma->0) =      -13.89311657
  exchange ACFDT corr.  =        -0.00905263  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7287
    SETDIJ:  cpu time      1.2378: real time      1.2428
    TRIAL :  cpu time    276.2181: real time    278.4581
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2020: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    278.3854: real time    280.6374

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2171924E-04  (-0.1584627E-04)
 number of electron      15.0000000 magnetization      -0.0000042
 augmentation part       -0.0022821 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.94443955
  -Hartree energ DENC   =      -700.93521858
  -exchange      EXHF   =        33.26938600
  -V(xc)+E(xc)   XCENC  =       -83.54454466
  PAW double counting   =    102810.61213294  -102709.65924675
  entropy T*S    EENTRO =        -0.00846541
  eigenvalues    EBANDS =       -35.15583112
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89595825 eV

  energy without entropy =      -13.88749284  energy(sigma->0) =      -13.89313645
  exchange ACFDT corr.  =        -0.00906338  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7230: real time      0.7283
    SETDIJ:  cpu time      1.2446: real time      1.2497
    TRIAL :  cpu time    276.3900: real time    278.6272
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2029: real time      0.2045
    --------------------------------------------
      LOOP:  cpu time    278.5646: real time    280.8138

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1168788E-04  (-0.7662104E-05)
 number of electron      15.0000000 magnetization      -0.0000044
 augmentation part       -0.0022759 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.94443955
  -Hartree energ DENC   =      -700.89598731
  -exchange      EXHF   =        33.26914859
  -V(xc)+E(xc)   XCENC  =       -83.54462896
  PAW double counting   =    102823.30250052  -102722.34958032
  entropy T*S    EENTRO =        -0.00847015
  eigenvalues    EBANDS =       -35.19478083
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89596994 eV

  energy without entropy =      -13.88749979  energy(sigma->0) =      -13.89314656
  exchange ACFDT corr.  =        -0.00906842  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7292
    SETDIJ:  cpu time      1.2417: real time      1.2466
    TRIAL :  cpu time    276.1367: real time    278.3708
    CORREC:  cpu time      0.0028: real time      0.0028
    EDDIAG:  cpu time    273.8700: real time    276.0695
    CHARGE:  cpu time      0.2017: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    552.1775: real time    556.6231

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5674912E-05  (-0.4124383E-05)
 number of electron      15.0000000 magnetization      -0.0000046
 augmentation part       -0.0022711 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.94443955
  -Hartree energ DENC   =      -700.87999290
  -exchange      EXHF   =        33.26906931
  -V(xc)+E(xc)   XCENC  =       -83.54466837
  PAW double counting   =    102833.88245325  -102732.92950811
  entropy T*S    EENTRO =        -0.00847502
  eigenvalues    EBANDS =       -35.21065532
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89597562 eV

  energy without entropy =      -13.88750059  energy(sigma->0) =      -13.89315061
  exchange ACFDT corr.  =        -0.00907224  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 -69.7611       2 -69.8036       3 -69.8867       4 -69.7993       5 -69.7605
 
 
 
 E-fermi :   3.2500     XC(G=0):  -5.1165     alpha+bet : -8.9779

 Fermi energy:         3.2500378079

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9214      1.00000
      2      -9.9995      1.00000
      3      -8.6048      1.00000
      4      -6.7248      1.00000
      5      -4.3126      1.00000
      6      -1.5576      1.00000
      7       1.6448      1.00000
      8       4.6544     -0.00000
      9       5.4021     -0.00000
     10       7.9277     -0.00000
     11       8.0000     -0.00000
     12      11.8950      0.00000
     13      12.1955      0.00000
     14      16.0514      0.00000
     15      16.3106      0.00000
     16      16.6929      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6210      1.00000
      2      -9.6988      1.00000
      3      -8.3027      1.00000
      4      -6.4202      1.00000
      5      -4.0009      1.00000
      6      -1.2533      1.00000
      7       1.9535      1.00000
      8       4.9177     -0.00000
      9       5.6533     -0.00000
     10       8.1685     -0.00000
     11       8.2367     -0.00000
     12      12.0202      0.00000
     13      12.2905      0.00000
     14      12.4645      0.00000
     15      13.2320      0.00000
     16      14.0636      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6210      1.00000
      2      -9.6988      1.00000
      3      -8.3027      1.00000
      4      -6.4202      1.00000
      5      -4.0009      1.00000
      6      -1.2533      1.00000
      7       1.9535      1.00000
      8       4.9177     -0.00000
      9       5.6533     -0.00000
     10       8.1685     -0.00000
     11       8.2367     -0.00000
     12      12.0202      0.00000
     13      12.2906      0.00000
     14      12.4642      0.00000
     15      13.2354      0.00000
     16      13.9973      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6210      1.00000
      2      -9.6988      1.00000
      3      -8.3027      1.00000
      4      -6.4202      1.00000
      5      -4.0009      1.00000
      6      -1.2533      1.00000
      7       1.9535      1.00000
      8       4.9177     -0.00000
      9       5.6533     -0.00000
     10       8.1685     -0.00000
     11       8.2367     -0.00000
     12      12.0201      0.00000
     13      12.2907      0.00000
     14      12.4642      0.00000
     15      13.2332      0.00000
     16      14.0694      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.7193      1.00000
      2      -8.7961      1.00000
      3      -7.3962      1.00000
      4      -5.5066      1.00000
      5      -3.0692      1.00000
      6      -0.3442      1.00000
      7       2.8448      1.00744
      8       5.6545     -0.00000
      9       6.3902     -0.00000
     10       7.9830     -0.00000
     11       8.7353      0.00000
     12       8.9189      0.00000
     13       9.3303      0.00000
     14      10.0580      0.00000
     15      11.6034      0.00000
     16      12.7640      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7193      1.00000
      2      -8.7961      1.00000
      3      -7.3962      1.00000
      4      -5.5066      1.00000
      5      -3.0692      1.00000
      6      -0.3442      1.00000
      7       2.8448      1.00744
      8       5.6545     -0.00000
      9       6.3902     -0.00000
     10       7.9830     -0.00000
     11       8.7353      0.00000
     12       8.9189      0.00000
     13       9.3301      0.00000
     14      10.0580      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      -9.7193      1.00000
      2      -8.7961      1.00000
      3      -7.3962      1.00000
      4      -5.5066      1.00000
      5      -3.0692      1.00000
      6      -0.3442      1.00000
      7       2.8448      1.00744
      8       5.6545     -0.00000
      9       6.3902     -0.00000
     10       7.9830     -0.00000
     11       8.7353      0.00000
     12       8.9189      0.00000
     13       9.3302      0.00000
     14      10.0580      0.00000
     15      11.5945      0.00000
     16      12.7903      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.2144      1.00000
      2      -7.2897      1.00000
      3      -5.8841      1.00000
      4      -3.9867      1.00000
      5      -1.5371      1.00000
      6       1.1215      1.00000
      7       3.5441     -0.02851
      8       4.4200     -0.00000
      9       5.0123     -0.00000
     10       6.0658     -0.00000
     11       7.1113     -0.00000
     12       7.6782     -0.00000
     13       7.8354     -0.00000
     14       9.7759      0.00000
     15      10.1314      0.00000
     16      10.3825      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2144      1.00000
      2      -7.2897      1.00000
      3      -5.8841      1.00000
      4      -3.9867      1.00000
      5      -1.5371      1.00000
      6       1.1215      1.00000
      7       3.5441     -0.02851
      8       4.4200     -0.00000
      9       5.0123     -0.00000
     10       6.0658     -0.00000
     11       7.1113     -0.00000
     12       7.6782     -0.00000
     13       7.8354     -0.00000
     14       9.7761      0.00000
     15      10.1317      0.00000
     16      10.3846      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2144      1.00000
      2      -7.2897      1.00000
      3      -5.8841      1.00000
      4      -3.9867      1.00000
      5      -1.5371      1.00000
      6       1.1215      1.00000
      7       3.5441     -0.02851
      8       4.4200     -0.00000
      9       5.0123     -0.00000
     10       6.0658     -0.00000
     11       7.1113     -0.00000
     12       7.6782     -0.00000
     13       7.8354     -0.00000
     14       9.7762      0.00000
     15      10.1313      0.00000
     16      10.3828      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1006      1.00000
      2      -5.1755      1.00000
      3      -3.7685      1.00000
      4      -1.8905      1.00000
      5      -0.1510      1.00000
      6       0.3417      1.00000
      7       1.1957      1.00000
      8       2.4501      1.00000
      9       3.3997      0.02272
     10       4.2137     -0.00000
     11       6.2570     -0.00000
     12       6.5927     -0.00000
     13       8.6200     -0.00000
     14       9.0387      0.00000
     15       9.4112      0.00000
     16      10.7949      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.1006      1.00000
      2      -5.1755      1.00000
      3      -3.7685      1.00000
      4      -1.8905      1.00000
      5      -0.1510      1.00000
      6       0.3417      1.00000
      7       1.1957      1.00000
      8       2.4500      1.00000
      9       3.3996      0.02273
     10       4.2137     -0.00000
     11       6.2570     -0.00000
     12       6.5927     -0.00000
     13       8.6200     -0.00000
     14       9.0404      0.00000
     15       9.4111      0.00000
     16      10.8942      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.1006      1.00000
      2      -5.1755      1.00000
      3      -3.7685      1.00000
      4      -1.8905      1.00000
      5      -0.1510      1.00000
      6       0.3417      1.00000
      7       1.1957      1.00000
      8       2.4501      1.00000
      9       3.3997      0.02272
     10       4.2137     -0.00000
     11       6.2570     -0.00000
     12       6.5927     -0.00000
     13       8.6213     -0.00000
     14       9.0389      0.00000
     15       9.4109      0.00000
     16      10.6734      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3919      1.00000
      2      -3.3584      1.00000
      3      -2.4724      1.00000
      4      -2.4579      1.00000
      5      -1.3089      1.00000
      6      -0.8993      1.00000
      7       0.6582      1.00000
      8       1.3723      1.00000
      9       3.4097      0.00906
     10       3.5167     -0.03367
     11       5.7072     -0.00000
     12       6.0396     -0.00000
     13       8.4171     -0.00000
     14       8.8821      0.00000
     15      10.5661      0.00000
     16      11.4025      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3919      1.00000
      2      -3.3584      1.00000
      3      -2.4724      1.00000
      4      -2.4579      1.00000
      5      -1.3089      1.00000
      6      -0.8993      1.00000
      7       0.6582      1.00000
      8       1.3723      1.00000
      9       3.4097      0.00906
     10       3.5167     -0.03367
     11       5.7072     -0.00000
     12       6.0395     -0.00000
     13       8.4170     -0.00000
     14       8.8813      0.00000
     15      10.3103      0.00000
     16      11.0009      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3919      1.00000
      2      -3.3584      1.00000
      3      -2.4724      1.00000
      4      -2.4579      1.00000
      5      -1.3089      1.00000
      6      -0.8993      1.00000
      7       0.6582      1.00000
      8       1.3723      1.00000
      9       3.4097      0.00906
     10       3.5167     -0.03367
     11       5.7072     -0.00000
     12       6.0396     -0.00000
     13       8.4172     -0.00000
     14       8.8812      0.00000
     15      10.5780      0.00000
     16      10.9722      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0199      1.00000
      2      -9.0971      1.00000
      3      -7.6985      1.00000
      4      -5.8111      1.00000
      5      -3.3792      1.00000
      6      -0.6463      1.00000
      7       2.5554      1.00001
      8       5.4279     -0.00000
      9       6.1508     -0.00000
     10       8.6141     -0.00000
     11       8.6423     -0.00000
     12      10.4588      0.00000
     13      10.5117      0.00000
     14      11.0009      0.00000
     15      11.1777      0.00000
     16      12.0465      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0199      1.00000
      2      -9.0971      1.00000
      3      -7.6985      1.00000
      4      -5.8111      1.00000
      5      -3.3792      1.00000
      6      -0.6463      1.00000
      7       2.5554      1.00001
      8       5.4279     -0.00000
      9       6.1508     -0.00000
     10       8.6141     -0.00000
     11       8.6423     -0.00000
     12      10.4595      0.00000
     13      10.5122      0.00000
     14      11.0208      0.00000
     15      11.1669      0.00000
     16      12.1993      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0199      1.00000
      2      -9.0971      1.00000
      3      -7.6985      1.00000
      4      -5.8111      1.00000
      5      -3.3792      1.00000
      6      -0.6463      1.00000
      7       2.5554      1.00001
      8       5.4279     -0.00000
      9       6.1508     -0.00000
     10       8.6141     -0.00000
     11       8.6423     -0.00000
     12      10.4589      0.00000
     13      10.5105      0.00000
     14      10.9999      0.00000
     15      11.1681      0.00000
     16      12.0620      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8166      1.00000
      2      -7.8925      1.00000
      3      -6.4892      1.00000
      4      -4.5939      1.00000
      5      -2.1450      1.00000
      6       0.5520      1.00000
      7       3.6565     -0.00708
      8       5.8426     -0.00000
      9       6.7081     -0.00000
     10       7.0275     -0.00000
     11       7.2190     -0.00000
     12       8.2063     -0.00000
     13       8.7802      0.00000
     14       9.3927      0.00000
     15       9.8087      0.00000
     16       9.9768      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8166      1.00000
      2      -7.8925      1.00000
      3      -6.4892      1.00000
      4      -4.5939      1.00000
      5      -2.1450      1.00000
      6       0.5520      1.00000
      7       3.6565     -0.00708
      8       5.8426     -0.00000
      9       6.7081     -0.00000
     10       7.0275     -0.00000
     11       7.2190     -0.00000
     12       8.2063     -0.00000
     13       8.7801      0.00000
     14       9.3855      0.00000
     15       9.8008      0.00000
     16       9.9732      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8166      1.00000
      2      -7.8925      1.00000
      3      -6.4892      1.00000
      4      -4.5939      1.00000
      5      -2.1450      1.00000
      6       0.5520      1.00000
      7       3.6565     -0.00708
      8       5.8426     -0.00000
      9       6.7081     -0.00000
     10       7.0275     -0.00000
     11       7.2190     -0.00000
     12       8.2065     -0.00000
     13       8.7841      0.00000
     14       9.4120      0.00000
     15       9.8089      0.00000
     16       9.9524      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8166      1.00000
      2      -7.8925      1.00000
      3      -6.4892      1.00000
      4      -4.5939      1.00000
      5      -2.1450      1.00000
      6       0.5520      1.00000
      7       3.6565     -0.00708
      8       5.8426     -0.00000
      9       6.7081     -0.00000
     10       7.0275     -0.00000
     11       7.2190     -0.00000
     12       8.2063     -0.00000
     13       8.7809      0.00000
     14       9.3790      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      -8.8166      1.00000
      2      -7.8925      1.00000
      3      -6.4892      1.00000
      4      -4.5939      1.00000
      5      -2.1450      1.00000
      6       0.5520      1.00000
      7       3.6565     -0.00708
      8       5.8426     -0.00000
      9       6.7081     -0.00000
     10       7.0275     -0.00000
     11       7.2190     -0.00000
     12       8.2064     -0.00000
     13       8.7803      0.00000
     14       9.3726      0.00000
     15       9.8116      0.00000
     16       9.9546      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8166      1.00000
      2      -7.8925      1.00000
      3      -6.4892      1.00000
      4      -4.5939      1.00000
      5      -2.1450      1.00000
      6       0.5520      1.00000
      7       3.6565     -0.00708
      8       5.8426     -0.00000
      9       6.7081     -0.00000
     10       7.0275     -0.00000
     11       7.2190     -0.00000
     12       8.2066     -0.00000
     13       8.7812      0.00000
     14       9.3735      0.00000
     15       9.8064      0.00000
     16       9.9152      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.0069      1.00000
      2      -6.0816      1.00000
      3      -4.6740      1.00000
      4      -2.7779      1.00000
      5      -0.3601      1.00000
      6       1.7900      1.00000
      7       2.4426      1.00000
      8       3.2044      0.68168
      9       4.4132     -0.00000
     10       5.5155     -0.00000
     11       6.1296     -0.00000
     12       7.4594     -0.00000
     13       8.0960     -0.00000
     14       8.4057     -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      -7.0069      1.00000
      2      -6.0816      1.00000
      3      -4.6740      1.00000
      4      -2.7779      1.00000
      5      -0.3601      1.00000
      6       1.7900      1.00000
      7       2.4426      1.00000
      8       3.2043      0.68179
      9       4.4132     -0.00000
     10       5.5155     -0.00000
     11       6.1296     -0.00000
     12       7.4594     -0.00000
     13       8.0959     -0.00000
     14       8.4084     -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      -7.0069      1.00000
      2      -6.0816      1.00000
      3      -4.6740      1.00000
      4      -2.7779      1.00000
      5      -0.3601      1.00000
      6       1.7900      1.00000
      7       2.4426      1.00000
      8       3.2044      0.68169
      9       4.4132     -0.00000
     10       5.5155     -0.00000
     11       6.1296     -0.00000
     12       7.4594     -0.00000
     13       8.0987     -0.00000
     14       8.4063     -0.00000
     15       8.7211      0.00000
     16       9.3175      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.0069      1.00000
      2      -6.0816      1.00000
      3      -4.6740      1.00000
      4      -2.7779      1.00000
      5      -0.3601      1.00000
      6       1.7900      1.00000
      7       2.4426      1.00000
      8       3.2044      0.68168
      9       4.4132     -0.00000
     10       5.5155     -0.00000
     11       6.1296     -0.00000
     12       7.4594     -0.00000
     13       8.0951     -0.00000
     14       8.4054     -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      -7.0069      1.00000
      2      -6.0816      1.00000
      3      -4.6740      1.00000
      4      -2.7779      1.00000
      5      -0.3601      1.00000
      6       1.7900      1.00000
      7       2.4427      1.00000
      8       3.2044      0.68171
      9       4.4132     -0.00000
     10       5.5155     -0.00000
     11       6.1296     -0.00000
     12       7.4594     -0.00000
     13       8.0953     -0.00000
     14       8.4058     -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      -7.0069      1.00000
      2      -6.0816      1.00000
      3      -4.6740      1.00000
      4      -2.7779      1.00000
      5      -0.3601      1.00000
      6       1.7900      1.00000
      7       2.4426      1.00000
      8       3.2043      0.68180
      9       4.4132     -0.00000
     10       5.5155     -0.00000
     11       6.1296     -0.00000
     12       7.4594     -0.00000
     13       8.0961     -0.00000
     14       8.4063     -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      -4.5842      1.00000
      2      -3.6636      1.00000
      3      -2.2735      1.00000
      4      -1.5651      1.00000
      5      -0.7913      1.00000
      6      -0.3676      1.00000
      7       0.8764      1.00000
      8       2.3097      1.00000
      9       2.8445      1.00747
     10       4.7176     -0.00000
     11       5.0916     -0.00000
     12       6.8972     -0.00000
     13       7.4649     -0.00000
     14       7.7774     -0.00000
     15       8.4138     -0.00000
     16       9.3472      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5842      1.00000
      2      -3.6636      1.00000
      3      -2.2735      1.00000
      4      -1.5651      1.00000
      5      -0.7913      1.00000
      6      -0.3676      1.00000
      7       0.8764      1.00000
      8       2.3097      1.00000
      9       2.8445      1.00747
     10       4.7176     -0.00000
     11       5.0916     -0.00000
     12       6.8972     -0.00000
     13       7.4651     -0.00000
     14       7.7782     -0.00000
     15       8.4150     -0.00000
     16       9.4053      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5842      1.00000
      2      -3.6636      1.00000
      3      -2.2735      1.00000
      4      -1.5651      1.00000
      5      -0.7913      1.00000
      6      -0.3676      1.00000
      7       0.8764      1.00000
      8       2.3097      1.00000
      9       2.8445      1.00747
     10       4.7176     -0.00000
     11       5.0916     -0.00000
     12       6.8972     -0.00000
     13       7.4650     -0.00000
     14       7.7774     -0.00000
     15       8.4268     -0.00000
     16       9.3945      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5842      1.00000
      2      -3.6636      1.00000
      3      -2.2735      1.00000
      4      -1.5651      1.00000
      5      -0.7913      1.00000
      6      -0.3676      1.00000
      7       0.8764      1.00000
      8       2.3097      1.00000
      9       2.8445      1.00747
     10       4.7176     -0.00000
     11       5.0916     -0.00000
     12       6.8972     -0.00000
     13       7.4653     -0.00000
     14       7.7776     -0.00000
     15       8.4160     -0.00000
     16       9.5711      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5842      1.00000
      2      -3.6636      1.00000
      3      -2.2735      1.00000
      4      -1.5651      1.00000
      5      -0.7913      1.00000
      6      -0.3676      1.00000
      7       0.8764      1.00000
      8       2.3097      1.00000
      9       2.8445      1.00747
     10       4.7176     -0.00000
     11       5.0916     -0.00000
     12       6.8972     -0.00000
     13       7.4650     -0.00000
     14       7.7771     -0.00000
     15       8.4142     -0.00000
     16       9.6015      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5842      1.00000
      2      -3.6636      1.00000
      3      -2.2735      1.00000
      4      -1.5651      1.00000
      5      -0.7913      1.00000
      6      -0.3676      1.00000
      7       0.8764      1.00000
      8       2.3097      1.00000
      9       2.8445      1.00747
     10       4.7176     -0.00000
     11       5.0916     -0.00000
     12       6.8972     -0.00000
     13       7.4649     -0.00000
     14       7.7772     -0.00000
     15       8.4148     -0.00000
     16       9.3207      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3083      1.00000
      2      -6.3833      1.00000
      3      -4.9765      1.00000
      4      -3.0779      1.00000
      5      -0.6360      1.00000
      6       1.9699      1.00000
      7       4.2484     -0.00000
      8       4.6498     -0.00000
      9       5.2821     -0.00000
     10       5.5401     -0.00000
     11       6.0895     -0.00000
     12       6.5723     -0.00000
     13       7.1099     -0.00000
     14       7.8604     -0.00000
     15       8.4268     -0.00000
     16       8.7755      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3083      1.00000
      2      -6.3833      1.00000
      3      -4.9765      1.00000
      4      -3.0779      1.00000
      5      -0.6360      1.00000
      6       1.9699      1.00000
      7       4.2484     -0.00000
      8       4.6498     -0.00000
      9       5.2821     -0.00000
     10       5.5401     -0.00000
     11       6.0895     -0.00000
     12       6.5723     -0.00000
     13       7.1100     -0.00000
     14       7.8788     -0.00000
     15       8.4259     -0.00000
     16       8.8796      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3083      1.00000
      2      -6.3833      1.00000
      3      -4.9765      1.00000
      4      -3.0779      1.00000
      5      -0.6360      1.00000
      6       1.9699      1.00000
      7       4.2484     -0.00000
      8       4.6498     -0.00000
      9       5.2821     -0.00000
     10       5.5401     -0.00000
     11       6.0895     -0.00000
     12       6.5723     -0.00000
     13       7.1099     -0.00000
     14       7.8564     -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      -5.1875      1.00000
      2      -4.2648      1.00000
      3      -2.8643      1.00000
      4      -0.9980      1.00000
      5       0.7443      1.00000
      6       1.2061      1.00000
      7       2.0425      1.00000
      8       3.2112      0.65614
      9       3.6872     -0.00404
     10       4.2554     -0.00000
     11       4.6885     -0.00000
     12       5.1582     -0.00000
     13       6.2204     -0.00000
     14       7.2831     -0.00000
     15       7.6185     -0.00000
     16       8.1341     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1875      1.00000
      2      -4.2648      1.00000
      3      -2.8643      1.00000
      4      -0.9980      1.00000
      5       0.7443      1.00000
      6       1.2061      1.00000
      7       2.0425      1.00000
      8       3.2112      0.65622
      9       3.6872     -0.00404
     10       4.2554     -0.00000
     11       4.6886     -0.00000
     12       5.1582     -0.00000
     13       6.2203     -0.00000
     14       7.2821     -0.00000
     15       7.6108     -0.00000
     16       7.9735     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1875      1.00000
      2      -4.2648      1.00000
      3      -2.8643      1.00000
      4      -0.9980      1.00000
      5       0.7443      1.00000
      6       1.2061      1.00000
      7       2.0425      1.00000
      8       3.2112      0.65615
      9       3.6872     -0.00404
     10       4.2554     -0.00000
     11       4.6886     -0.00000
     12       5.1582     -0.00000
     13       6.2203     -0.00000
     14       7.2825     -0.00000
     15       7.6108     -0.00000
     16       7.9753     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1875      1.00000
      2      -4.2648      1.00000
      3      -2.8643      1.00000
      4      -0.9980      1.00000
      5       0.7443      1.00000
      6       1.2061      1.00000
      7       2.0425      1.00000
      8       3.2112      0.65612
      9       3.6872     -0.00404
     10       4.2554     -0.00000
     11       4.6886     -0.00000
     12       5.1582     -0.00000
     13       6.2203     -0.00000
     14       7.2821     -0.00000
     15       7.6119     -0.00000
     16       7.9734     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1875      1.00000
      2      -4.2648      1.00000
      3      -2.8643      1.00000
      4      -0.9980      1.00000
      5       0.7443      1.00000
      6       1.2061      1.00000
      7       2.0425      1.00000
      8       3.2112      0.65615
      9       3.6872     -0.00404
     10       4.2554     -0.00000
     11       4.6885     -0.00000
     12       5.1582     -0.00000
     13       6.2204     -0.00000
     14       7.2823     -0.00000
     15       7.6106     -0.00000
     16       7.9735     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1875      1.00000
      2      -4.2648      1.00000
      3      -2.8643      1.00000
      4      -0.9980      1.00000
      5       0.7443      1.00000
      6       1.2061      1.00000
      7       2.0425      1.00000
      8       3.2112      0.65621
      9       3.6872     -0.00404
     10       4.2554     -0.00000
     11       4.6886     -0.00000
     12       5.1582     -0.00000
     13       6.2203     -0.00000
     14       7.2824     -0.00000
     15       7.6137     -0.00000
     16       7.9740     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4761      1.00000
      2      -2.4382      1.00000
      3      -1.5618      1.00000
      4      -1.5499      1.00000
      5      -0.4259      1.00000
      6      -0.0171      1.00000
      7       1.5163      1.00000
      8       2.2076      1.00000
      9       3.3302      0.18043
     10       3.6762     -0.00499
     11       4.4244     -0.00000
     12       5.1163     -0.00000
     13       6.0681     -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      -2.4761      1.00000
      2      -2.4382      1.00000
      3      -1.5618      1.00000
      4      -1.5499      1.00000
      5      -0.4259      1.00000
      6      -0.0171      1.00000
      7       1.5163      1.00000
      8       2.2075      1.00000
      9       3.3302      0.18046
     10       3.6762     -0.00499
     11       4.4244     -0.00000
     12       5.1164     -0.00000
     13       6.0681     -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      -2.4761      1.00000
      2      -2.4382      1.00000
      3      -1.5618      1.00000
      4      -1.5499      1.00000
      5      -0.4259      1.00000
      6      -0.0171      1.00000
      7       1.5163      1.00000
      8       2.2076      1.00000
      9       3.3302      0.18043
     10       3.6762     -0.00499
     11       4.4244     -0.00000
     12       5.1164     -0.00000
     13       6.0681     -0.00000
     14       6.6774     -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      -2.7541      1.00000
      2      -1.8478      1.00000
      3      -0.5024      1.00000
      4       0.2233      1.00000
      5       0.2744      1.00000
      6       0.8903      1.00000
      7       1.0813      1.00000
      8       1.3853      1.00000
      9       2.5316      1.00000
     10       2.5439      1.00000
     11       4.4378     -0.00000
     12       4.4474     -0.00000
     13       5.0681     -0.00000
     14       6.4651     -0.00000
     15       6.9974     -0.00000
     16       6.9998     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7541      1.00000
      2      -1.8478      1.00000
      3      -0.5024      1.00000
      4       0.2233      1.00000
      5       0.2744      1.00000
      6       0.8903      1.00000
      7       1.0813      1.00000
      8       1.3853      1.00000
      9       2.5316      1.00000
     10       2.5439      1.00000
     11       4.4378     -0.00000
     12       4.4474     -0.00000
     13       5.0681     -0.00000
     14       6.4646     -0.00000
     15       6.9860     -0.00000
     16       7.0098     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7542      1.00000
      2      -1.8478      1.00000
      3      -0.5024      1.00000
      4       0.2233      1.00000
      5       0.2744      1.00000
      6       0.8902      1.00000
      7       1.0813      1.00000
      8       1.3853      1.00000
      9       2.5317      1.00000
     10       2.5439      1.00000
     11       4.4378     -0.00000
     12       4.4474     -0.00000
     13       5.0681     -0.00000
     14       6.4646     -0.00000
     15       6.9857     -0.00000
     16       7.0097     -0.00000
 Fermi energy:         3.2500378079

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9214      1.00000
      2      -9.9995      1.00000
      3      -8.6048      1.00000
      4      -6.7248      1.00000
      5      -4.3126      1.00000
      6      -1.5576      1.00000
      7       1.6448      1.00000
      8       4.6544     -0.00000
      9       5.4021     -0.00000
     10       7.9277     -0.00000
     11       8.0000     -0.00000
     12      11.8951      0.00000
     13      12.1954      0.00000
     14      16.0477      0.00000
     15      16.2005      0.00000
     16      16.9182      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6210      1.00000
      2      -9.6988      1.00000
      3      -8.3027      1.00000
      4      -6.4202      1.00000
      5      -4.0009      1.00000
      6      -1.2533      1.00000
      7       1.9535      1.00000
      8       4.9177     -0.00000
      9       5.6533     -0.00000
     10       8.1685     -0.00000
     11       8.2367     -0.00000
     12      12.0200      0.00000
     13      12.2905      0.00000
     14      12.4641      0.00000
     15      13.2326      0.00000
     16      14.1413      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6210      1.00000
      2      -9.6988      1.00000
      3      -8.3027      1.00000
      4      -6.4202      1.00000
      5      -4.0009      1.00000
      6      -1.2533      1.00000
      7       1.9535      1.00000
      8       4.9177     -0.00000
      9       5.6533     -0.00000
     10       8.1685     -0.00000
     11       8.2367     -0.00000
     12      12.0201      0.00000
     13      12.2903      0.00000
     14      12.4640      0.00000
     15      13.2314      0.00000
     16      13.9952      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6210      1.00000
      2      -9.6988      1.00000
      3      -8.3027      1.00000
      4      -6.4202      1.00000
      5      -4.0009      1.00000
      6      -1.2533      1.00000
      7       1.9535      1.00000
      8       4.9177     -0.00000
      9       5.6533     -0.00000
     10       8.1685     -0.00000
     11       8.2367     -0.00000
     12      12.0201      0.00000
     13      12.2905      0.00000
     14      12.4642      0.00000
     15      13.2354      0.00000
     16      14.1361      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.7193      1.00000
      2      -8.7961      1.00000
      3      -7.3962      1.00000
      4      -5.5066      1.00000
      5      -3.0692      1.00000
      6      -0.3442      1.00000
      7       2.8448      1.00744
      8       5.6545     -0.00000
      9       6.3902     -0.00000
     10       7.9830     -0.00000
     11       8.7353      0.00000
     12       8.9188      0.00000
     13       9.3302      0.00000
     14      10.0579      0.00000
     15      12.0159      0.00000
     16      12.6508      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7193      1.00000
      2      -8.7961      1.00000
      3      -7.3962      1.00000
      4      -5.5066      1.00000
      5      -3.0692      1.00000
      6      -0.3442      1.00000
      7       2.8448      1.00744
      8       5.6545     -0.00000
      9       6.3902     -0.00000
     10       7.9830     -0.00000
     11       8.7353      0.00000
     12       8.9188      0.00000
     13       9.3301      0.00000
     14      10.0579      0.00000
     15      11.5858      0.00000
     16      12.7299      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7193      1.00000
      2      -8.7961      1.00000
      3      -7.3962      1.00000
      4      -5.5066      1.00000
      5      -3.0692      1.00000
      6      -0.3442      1.00000
      7       2.8448      1.00744
      8       5.6545     -0.00000
      9       6.3902     -0.00000
     10       7.9830     -0.00000
     11       8.7353      0.00000
     12       8.9190      0.00000
     13       9.3304      0.00000
     14      10.0582      0.00000
     15      11.5945      0.00000
     16      12.5086      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.2144      1.00000
      2      -7.2897      1.00000
      3      -5.8841      1.00000
      4      -3.9867      1.00000
      5      -1.5371      1.00000
      6       1.1215      1.00000
      7       3.5441     -0.02851
      8       4.4200     -0.00000
      9       5.0123     -0.00000
     10       6.0658     -0.00000
     11       7.1113     -0.00000
     12       7.6782     -0.00000
     13       7.8354     -0.00000
     14       9.7760      0.00000
     15      10.1314      0.00000
     16      10.3825      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2144      1.00000
      2      -7.2897      1.00000
      3      -5.8841      1.00000
      4      -3.9867      1.00000
      5      -1.5371      1.00000
      6       1.1215      1.00000
      7       3.5441     -0.02851
      8       4.4200     -0.00000
      9       5.0123     -0.00000
     10       6.0658     -0.00000
     11       7.1113     -0.00000
     12       7.6782     -0.00000
     13       7.8354     -0.00000
     14       9.7760      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      -8.2144      1.00000
      2      -7.2897      1.00000
      3      -5.8841      1.00000
      4      -3.9867      1.00000
      5      -1.5371      1.00000
      6       1.1215      1.00000
      7       3.5441     -0.02851
      8       4.4200     -0.00000
      9       5.0123     -0.00000
     10       6.0658     -0.00000
     11       7.1113     -0.00000
     12       7.6782     -0.00000
     13       7.8354     -0.00000
     14       9.7764      0.00000
     15      10.1317      0.00000
     16      10.3841      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1006      1.00000
      2      -5.1755      1.00000
      3      -3.7685      1.00000
      4      -1.8905      1.00000
      5      -0.1510      1.00000
      6       0.3417      1.00000
      7       1.1957      1.00000
      8       2.4500      1.00000
      9       3.3996      0.02274
     10       4.2137     -0.00000
     11       6.2570     -0.00000
     12       6.5927     -0.00000
     13       8.6200     -0.00000
     14       9.0393      0.00000
     15       9.4112      0.00000
     16      10.7438      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.1006      1.00000
      2      -5.1755      1.00000
      3      -3.7685      1.00000
      4      -1.8905      1.00000
      5      -0.1510      1.00000
      6       0.3417      1.00000
      7       1.1957      1.00000
      8       2.4501      1.00000
      9       3.3996      0.02274
     10       4.2137     -0.00000
     11       6.2570     -0.00000
     12       6.5927     -0.00000
     13       8.6202     -0.00000
     14       9.0392      0.00000
     15       9.4111      0.00000
     16      10.7720      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.1006      1.00000
      2      -5.1755      1.00000
      3      -3.7685      1.00000
      4      -1.8905      1.00000
      5      -0.1510      1.00000
      6       0.3417      1.00000
      7       1.1957      1.00000
      8       2.4501      1.00000
      9       3.3996      0.02274
     10       4.2137     -0.00000
     11       6.2570     -0.00000
     12       6.5927     -0.00000
     13       8.6201     -0.00000
     14       9.0386      0.00000
     15       9.4107      0.00000
     16      10.6471      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3919      1.00000
      2      -3.3584      1.00000
      3      -2.4724      1.00000
      4      -2.4579      1.00000
      5      -1.3089      1.00000
      6      -0.8993      1.00000
      7       0.6582      1.00000
      8       1.3723      1.00000
      9       3.4097      0.00907
     10       3.5167     -0.03367
     11       5.7072     -0.00000
     12       6.0395     -0.00000
     13       8.4172     -0.00000
     14       8.8821      0.00000
     15      10.5292      0.00000
     16      11.4538      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3919      1.00000
      2      -3.3584      1.00000
      3      -2.4724      1.00000
      4      -2.4579      1.00000
      5      -1.3089      1.00000
      6      -0.8993      1.00000
      7       0.6582      1.00000
      8       1.3723      1.00000
      9       3.4097      0.00907
     10       3.5167     -0.03367
     11       5.7072     -0.00000
     12       6.0395     -0.00000
     13       8.4173     -0.00000
     14       8.8840      0.00000
     15      10.5102      0.00000
     16      10.6330      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3919      1.00000
      2      -3.3584      1.00000
      3      -2.4724      1.00000
      4      -2.4579      1.00000
      5      -1.3089      1.00000
      6      -0.8993      1.00000
      7       0.6582      1.00000
      8       1.3723      1.00000
      9       3.4097      0.00906
     10       3.5167     -0.03367
     11       5.7072     -0.00000
     12       6.0395     -0.00000
     13       8.4171     -0.00000
     14       8.8812      0.00000
     15      10.5658      0.00000
     16      11.1298      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0199      1.00000
      2      -9.0971      1.00000
      3      -7.6985      1.00000
      4      -5.8111      1.00000
      5      -3.3792      1.00000
      6      -0.6463      1.00000
      7       2.5554      1.00001
      8       5.4279     -0.00000
      9       6.1509     -0.00000
     10       8.6141     -0.00000
     11       8.6424     -0.00000
     12      10.4590      0.00000
     13      10.5109      0.00000
     14      11.0011      0.00000
     15      11.1620      0.00000
     16      12.0693      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0199      1.00000
      2      -9.0971      1.00000
      3      -7.6985      1.00000
      4      -5.8111      1.00000
      5      -3.3792      1.00000
      6      -0.6463      1.00000
      7       2.5554      1.00001
      8       5.4279     -0.00000
      9       6.1509     -0.00000
     10       8.6141     -0.00000
     11       8.6424     -0.00000
     12      10.4629      0.00000
     13      10.5098      0.00000
     14      11.0063      0.00000
     15      11.1665      0.00000
     16      12.1455      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0199      1.00000
      2      -9.0971      1.00000
      3      -7.6985      1.00000
      4      -5.8111      1.00000
      5      -3.3792      1.00000
      6      -0.6463      1.00000
      7       2.5554      1.00001
      8       5.4279     -0.00000
      9       6.1509     -0.00000
     10       8.6141     -0.00000
     11       8.6424     -0.00000
     12      10.4596      0.00000
     13      10.5104      0.00000
     14      11.0009      0.00000
     15      11.1600      0.00000
     16      12.2044      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8166      1.00000
      2      -7.8925      1.00000
      3      -6.4892      1.00000
      4      -4.5939      1.00000
      5      -2.1450      1.00000
      6       0.5520      1.00000
      7       3.6565     -0.00709
      8       5.8426     -0.00000
      9       6.7081     -0.00000
     10       7.0275     -0.00000
     11       7.2190     -0.00000
     12       8.2063     -0.00000
     13       8.7803      0.00000
     14       9.3755      0.00000
     15       9.8092      0.00000
     16       9.9710      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8166      1.00000
      2      -7.8925      1.00000
      3      -6.4892      1.00000
      4      -4.5939      1.00000
      5      -2.1450      1.00000
      6       0.5520      1.00000
      7       3.6565     -0.00709
      8       5.8426     -0.00000
      9       6.7081     -0.00000
     10       7.0275     -0.00000
     11       7.2190     -0.00000
     12       8.2066     -0.00000
     13       8.7817      0.00000
     14       9.3943      0.00000
     15       9.8093      0.00000
     16       9.9708      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8166      1.00000
      2      -7.8925      1.00000
      3      -6.4892      1.00000
      4      -4.5939      1.00000
      5      -2.1450      1.00000
      6       0.5520      1.00000
      7       3.6565     -0.00708
      8       5.8426     -0.00000
      9       6.7081     -0.00000
     10       7.0275     -0.00000
     11       7.2190     -0.00000
     12       8.2062     -0.00000
     13       8.7793      0.00000
     14       9.4088      0.00000
     15       9.8095      0.00000
     16       9.9698      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8166      1.00000
      2      -7.8925      1.00000
      3      -6.4892      1.00000
      4      -4.5939      1.00000
      5      -2.1450      1.00000
      6       0.5520      1.00000
      7       3.6565     -0.00708
      8       5.8426     -0.00000
      9       6.7081     -0.00000
     10       7.0275     -0.00000
     11       7.2190     -0.00000
     12       8.2065     -0.00000
     13       8.7873      0.00000
     14       9.3852      0.00000
     15       9.8080      0.00000
     16       9.9758      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8166      1.00000
      2      -7.8925      1.00000
      3      -6.4892      1.00000
      4      -4.5939      1.00000
      5      -2.1450      1.00000
      6       0.5520      1.00000
      7       3.6565     -0.00709
      8       5.8426     -0.00000
      9       6.7081     -0.00000
     10       7.0275     -0.00000
     11       7.2190     -0.00000
     12       8.2062     -0.00000
     13       8.7801      0.00000
     14       9.3734      0.00000
     15       9.8008      0.00000
     16       9.9721      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8166      1.00000
      2      -7.8925      1.00000
      3      -6.4892      1.00000
      4      -4.5939      1.00000
      5      -2.1450      1.00000
      6       0.5520      1.00000
      7       3.6565     -0.00708
      8       5.8426     -0.00000
      9       6.7081     -0.00000
     10       7.0275     -0.00000
     11       7.2190     -0.00000
     12       8.2063     -0.00000
     13       8.7803      0.00000
     14       9.3881      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      -7.0069      1.00000
      2      -6.0816      1.00000
      3      -4.6740      1.00000
      4      -2.7779      1.00000
      5      -0.3601      1.00000
      6       1.7900      1.00000
      7       2.4426      1.00000
      8       3.2043      0.68182
      9       4.4132     -0.00000
     10       5.5155     -0.00000
     11       6.1296     -0.00000
     12       7.4594     -0.00000
     13       8.0952     -0.00000
     14       8.4053     -0.00000
     15       8.7166      0.00000
     16       8.9127      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0069      1.00000
      2      -6.0816      1.00000
      3      -4.6740      1.00000
      4      -2.7779      1.00000
      5      -0.3601      1.00000
      6       1.7900      1.00000
      7       2.4426      1.00000
      8       3.2044      0.68173
      9       4.4132     -0.00000
     10       5.5155     -0.00000
     11       6.1296     -0.00000
     12       7.4594     -0.00000
     13       8.0951     -0.00000
     14       8.4047     -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      -7.0069      1.00000
      2      -6.0816      1.00000
      3      -4.6740      1.00000
      4      -2.7779      1.00000
      5      -0.3601      1.00000
      6       1.7900      1.00000
      7       2.4426      1.00000
      8       3.2043      0.68178
      9       4.4132     -0.00000
     10       5.5155     -0.00000
     11       6.1296     -0.00000
     12       7.4594     -0.00000
     13       8.0954     -0.00000
     14       8.4087     -0.00000
     15       8.7161      0.00000
     16       8.9190      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -7.0069      1.00000
      2      -6.0817      1.00000
      3      -4.6740      1.00000
      4      -2.7779      1.00000
      5      -0.3601      1.00000
      6       1.7900      1.00000
      7       2.4426      1.00000
      8       3.2043      0.68182
      9       4.4132     -0.00000
     10       5.5155     -0.00000
     11       6.1296     -0.00000
     12       7.4594     -0.00000
     13       8.0953     -0.00000
     14       8.4060     -0.00000
     15       8.7153      0.00000
     16       8.9162      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.0069      1.00000
      2      -6.0816      1.00000
      3      -4.6740      1.00000
      4      -2.7779      1.00000
      5      -0.3601      1.00000
      6       1.7900      1.00000
      7       2.4426      1.00000
      8       3.2043      0.68178
      9       4.4132     -0.00000
     10       5.5155     -0.00000
     11       6.1296     -0.00000
     12       7.4594     -0.00000
     13       8.0968     -0.00000
     14       8.4054     -0.00000
     15       8.7143      0.00000
     16       8.9135      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -7.0069      1.00000
      2      -6.0816      1.00000
      3      -4.6740      1.00000
      4      -2.7779      1.00000
      5      -0.3601      1.00000
      6       1.7900      1.00000
      7       2.4426      1.00000
      8       3.2044      0.68174
      9       4.4132     -0.00000
     10       5.5155     -0.00000
     11       6.1296     -0.00000
     12       7.4594     -0.00000
     13       8.0980     -0.00000
     14       8.4076     -0.00000
     15       8.7221      0.00000
     16       8.9909      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5842      1.00000
      2      -3.6636      1.00000
      3      -2.2735      1.00000
      4      -1.5651      1.00000
      5      -0.7913      1.00000
      6      -0.3676      1.00000
      7       0.8764      1.00000
      8       2.3097      1.00000
      9       2.8445      1.00747
     10       4.7176     -0.00000
     11       5.0916     -0.00000
     12       6.8972     -0.00000
     13       7.4649     -0.00000
     14       7.7772     -0.00000
     15       8.4143     -0.00000
     16       9.3525      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5842      1.00000
      2      -3.6636      1.00000
      3      -2.2735      1.00000
      4      -1.5651      1.00000
      5      -0.7913      1.00000
      6      -0.3676      1.00000
      7       0.8764      1.00000
      8       2.3097      1.00000
      9       2.8445      1.00747
     10       4.7176     -0.00000
     11       5.0916     -0.00000
     12       6.8972     -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      -4.5842      1.00000
      2      -3.6636      1.00000
      3      -2.2735      1.00000
      4      -1.5651      1.00000
      5      -0.7913      1.00000
      6      -0.3676      1.00000
      7       0.8764      1.00000
      8       2.3097      1.00000
      9       2.8445      1.00747
     10       4.7176     -0.00000
     11       5.0916     -0.00000
     12       6.8972     -0.00000
     13       7.4649     -0.00000
     14       7.7771     -0.00000
     15       8.4153     -0.00000
     16       9.4135      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5842      1.00000
      2      -3.6636      1.00000
      3      -2.2735      1.00000
      4      -1.5651      1.00000
      5      -0.7913      1.00000
      6      -0.3676      1.00000
      7       0.8764      1.00000
      8       2.3097      1.00000
      9       2.8445      1.00747
     10       4.7176     -0.00000
     11       5.0916     -0.00000
     12       6.8972     -0.00000
     13       7.4649     -0.00000
     14       7.7771     -0.00000
     15       8.4147     -0.00000
     16       9.3190      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5842      1.00000
      2      -3.6636      1.00000
      3      -2.2735      1.00000
      4      -1.5651      1.00000
      5      -0.7913      1.00000
      6      -0.3676      1.00000
      7       0.8764      1.00000
      8       2.3097      1.00000
      9       2.8445      1.00747
     10       4.7176     -0.00000
     11       5.0916     -0.00000
     12       6.8972     -0.00000
     13       7.4649     -0.00000
     14       7.7771     -0.00000
     15       8.4150     -0.00000
     16       9.3160      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5842      1.00000
      2      -3.6636      1.00000
      3      -2.2735      1.00000
      4      -1.5651      1.00000
      5      -0.7913      1.00000
      6      -0.3676      1.00000
      7       0.8764      1.00000
      8       2.3097      1.00000
      9       2.8445      1.00747
     10       4.7176     -0.00000
     11       5.0916     -0.00000
     12       6.8972     -0.00000
     13       7.4649     -0.00000
     14       7.7772     -0.00000
     15       8.4198     -0.00000
     16       9.4174      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3083      1.00000
      2      -6.3833      1.00000
      3      -4.9765      1.00000
      4      -3.0779      1.00000
      5      -0.6360      1.00000
      6       1.9699      1.00000
      7       4.2484     -0.00000
      8       4.6498     -0.00000
      9       5.2821     -0.00000
     10       5.5401     -0.00000
     11       6.0895     -0.00000
     12       6.5723     -0.00000
     13       7.1099     -0.00000
     14       7.8702     -0.00000
     15       8.4282     -0.00000
     16       8.8877      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.3083      1.00000
      2      -6.3833      1.00000
      3      -4.9765      1.00000
      4      -3.0779      1.00000
      5      -0.6360      1.00000
      6       1.9699      1.00000
      7       4.2484     -0.00000
      8       4.6498     -0.00000
      9       5.2821     -0.00000
     10       5.5401     -0.00000
     11       6.0895     -0.00000
     12       6.5723     -0.00000
     13       7.1100     -0.00000
     14       7.8623     -0.00000
     15       8.4267     -0.00000
     16       8.7679      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.3083      1.00000
      2      -6.3833      1.00000
      3      -4.9765      1.00000
      4      -3.0779      1.00000
      5      -0.6360      1.00000
      6       1.9699      1.00000
      7       4.2484     -0.00000
      8       4.6498     -0.00000
      9       5.2821     -0.00000
     10       5.5401     -0.00000
     11       6.0895     -0.00000
     12       6.5723     -0.00000
     13       7.1099     -0.00000
     14       7.8658     -0.00000
     15       8.4256     -0.00000
     16       8.9128      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1875      1.00000
      2      -4.2648      1.00000
      3      -2.8643      1.00000
      4      -0.9980      1.00000
      5       0.7443      1.00000
      6       1.2061      1.00000
      7       2.0425      1.00000
      8       3.2112      0.65621
      9       3.6872     -0.00404
     10       4.2554     -0.00000
     11       4.6886     -0.00000
     12       5.1582     -0.00000
     13       6.2203     -0.00000
     14       7.2823     -0.00000
     15       7.6109     -0.00000
     16       7.9736     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1875      1.00000
      2      -4.2648      1.00000
      3      -2.8643      1.00000
      4      -0.9980      1.00000
      5       0.7443      1.00000
      6       1.2061      1.00000
      7       2.0425      1.00000
      8       3.2112      0.65611
      9       3.6872     -0.00404
     10       4.2554     -0.00000
     11       4.6885     -0.00000
     12       5.1582     -0.00000
     13       6.2203     -0.00000
     14       7.2822     -0.00000
     15       7.6123     -0.00000
     16       7.9750     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1875      1.00000
      2      -4.2648      1.00000
      3      -2.8643      1.00000
      4      -0.9980      1.00000
      5       0.7443      1.00000
      6       1.2061      1.00000
      7       2.0425      1.00000
      8       3.2112      0.65616
      9       3.6872     -0.00404
     10       4.2554     -0.00000
     11       4.6885     -0.00000
     12       5.1582     -0.00000
     13       6.2203     -0.00000
     14       7.2821     -0.00000
     15       7.6109     -0.00000
     16       7.9737     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1875      1.00000
      2      -4.2648      1.00000
      3      -2.8643      1.00000
      4      -0.9980      1.00000
      5       0.7443      1.00000
      6       1.2061      1.00000
      7       2.0425      1.00000
      8       3.2112      0.65620
      9       3.6872     -0.00404
     10       4.2554     -0.00000
     11       4.6885     -0.00000
     12       5.1582     -0.00000
     13       6.2203     -0.00000
     14       7.2824     -0.00000
     15       7.6107     -0.00000
     16       7.9741     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1875      1.00000
      2      -4.2648      1.00000
      3      -2.8643      1.00000
      4      -0.9980      1.00000
      5       0.7443      1.00000
      6       1.2061      1.00000
      7       2.0425      1.00000
      8       3.2112      0.65615
      9       3.6872     -0.00404
     10       4.2554     -0.00000
     11       4.6886     -0.00000
     12       5.1582     -0.00000
     13       6.2203     -0.00000
     14       7.2821     -0.00000
     15       7.6108     -0.00000
     16       7.9735     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1875      1.00000
      2      -4.2648      1.00000
      3      -2.8643      1.00000
      4      -0.9980      1.00000
      5       0.7443      1.00000
      6       1.2061      1.00000
      7       2.0425      1.00000
      8       3.2112      0.65614
      9       3.6872     -0.00403
     10       4.2554     -0.00000
     11       4.6885     -0.00000
     12       5.1582     -0.00000
     13       6.2203     -0.00000
     14       7.2824     -0.00000
     15       7.6107     -0.00000
     16       7.9743     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4761      1.00000
      2      -2.4382      1.00000
      3      -1.5618      1.00000
      4      -1.5499      1.00000
      5      -0.4259      1.00000
      6      -0.0171      1.00000
      7       1.5163      1.00000
      8       2.2075      1.00000
      9       3.3302      0.18040
     10       3.6762     -0.00499
     11       4.4244     -0.00000
     12       5.1163     -0.00000
     13       6.0681     -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      -2.4761      1.00000
      2      -2.4382      1.00000
      3      -1.5618      1.00000
      4      -1.5499      1.00000
      5      -0.4259      1.00000
      6      -0.0171      1.00000
      7       1.5163      1.00000
      8       2.2076      1.00000
      9       3.3302      0.18039
     10       3.6762     -0.00499
     11       4.4244     -0.00000
     12       5.1163     -0.00000
     13       6.0681     -0.00000
     14       6.6775     -0.00000
     15       6.9365     -0.00000
     16       7.6642     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4761      1.00000
      2      -2.4382      1.00000
      3      -1.5618      1.00000
      4      -1.5499      1.00000
      5      -0.4259      1.00000
      6      -0.0171      1.00000
      7       1.5163      1.00000
      8       2.2076      1.00000
      9       3.3302      0.18040
     10       3.6762     -0.00499
     11       4.4244     -0.00000
     12       5.1163     -0.00000
     13       6.0682     -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      -2.7541      1.00000
      2      -1.8478      1.00000
      3      -0.5024      1.00000
      4       0.2233      1.00000
      5       0.2744      1.00000
      6       0.8902      1.00000
      7       1.0813      1.00000
      8       1.3853      1.00000
      9       2.5316      1.00000
     10       2.5439      1.00000
     11       4.4378     -0.00000
     12       4.4474     -0.00000
     13       5.0681     -0.00000
     14       6.4646     -0.00000
     15       6.9858     -0.00000
     16       7.0097     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7541      1.00000
      2      -1.8478      1.00000
      3      -0.5024      1.00000
      4       0.2233      1.00000
      5       0.2744      1.00000
      6       0.8903      1.00000
      7       1.0813      1.00000
      8       1.3853      1.00000
      9       2.5316      1.00000
     10       2.5439      1.00000
     11       4.4378     -0.00000
     12       4.4474     -0.00000
     13       5.0681     -0.00000
     14       6.4646     -0.00000
     15       6.9857     -0.00000
     16       7.0097     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7541      1.00000
      2      -1.8478      1.00000
      3      -0.5024      1.00000
      4       0.2233      1.00000
      5       0.2744      1.00000
      6       0.8903      1.00000
      7       1.0813      1.00000
      8       1.3853      1.00000
      9       2.5316      1.00000
     10       2.5439      1.00000
     11       4.4378     -0.00000
     12       4.4474     -0.00000
     13       5.0681     -0.00000
     14       6.4646     -0.00000
     15       6.9857     -0.00000
     16       7.0097     -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  15.759  -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  13.763   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
117.553 -62.777  -0.000  -0.025  -0.000   0.000  -0.031   0.000
-62.777  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
 -0.025   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    200.6599: real time    202.0764
    FORNL :  cpu time      0.4527: real time      0.4575
    FORCOR:  cpu time      1.9695: 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
 -----------------------------------------------------------------------------------------------
   -.807E-05 -.104E-04 0.183E+03   0.436E-13 0.276E-13 -.182E+03   0.791E-05 0.111E-04 -.131E+01
   -.393E-05 -.187E-05 0.910E+02   -.332E-14 0.199E-14 -.911E+02   0.357E-05 0.218E-05 0.156E+00
   -.840E-05 -.978E-05 -.223E+00   -.137E-12 -.834E-13 0.229E+00   0.967E-05 0.122E-04 -.123E-01
   -.124E-06 -.234E-05 -.916E+02   0.134E-12 0.807E-13 0.917E+02   0.296E-05 0.335E-05 -.169E-01
   -.250E-04 0.145E-04 -.182E+03   -.468E-13 -.238E-13 0.181E+03   0.233E-04 -.157E-04 0.119E+01
 -----------------------------------------------------------------------------------------------
   -.490E-04 -.111E-04 -.791E-02   -.971E-14 0.313E-14 -.568E-13   0.474E-04 0.132E-04 0.528E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000000     -0.135970
      0.00000      0.00000      2.33311        -0.000001     -0.000000      0.045285
      1.42873      0.82488      4.66621         0.000000      0.000001     -0.004921
      2.85746      1.64976      6.99595         0.000003      0.000001      0.033232
      0.00000      0.00000      9.35439        -0.000002     -0.000002      0.062374
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000003     -0.002561


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89597562 eV

  energy  without entropy=      -13.88750059  energy(sigma->0) =      -13.89315061
 
 d Force = 0.1263140E-02[ 0.897E-03, 0.163E-02]  d Energy = 0.1338860E-02-0.757E-04
 d Force = 0.2611830E+01[ 0.261E+01, 0.262E+01]  d Ewald  = 0.2611831E+01-0.101E-05


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


    POTLOK:  cpu time      1.9558: real time      1.9661


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.241E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.9547
 eigenvalue spectrum of G is  3.9547


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


    WAVPRE:  cpu time      0.0059: real time      0.0672
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0614: real time      0.0617
    POTLOK:  cpu time      1.9540: real time      1.9652
    EDDIAG:  cpu time    274.9145: real time    277.1122
    CHARGE:  cpu time      0.2022: real time      0.2038
 writing wavefunctions
     LOOP+:  cpu time   4094.8920: real time   4128.5077


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


    POTLOK:  cpu time      0.7241: real time      0.7295
    SETDIJ:  cpu time      1.2450: real time      1.2503
    TRIAL :  cpu time    275.2601: real time    277.5183
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2023: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    277.4416: real time    279.7130

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6911668E-03  (-0.7602240E-03)
 number of electron      15.0000000 magnetization      -0.0000049
 augmentation part       -0.0023213 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.43788172
  -Hartree energ DENC   =      -699.96010314
  -exchange      EXHF   =        33.26453931
  -V(xc)+E(xc)   XCENC  =       -83.54615138
  PAW double counting   =    102801.01127724  -102700.05772881
  entropy T*S    EENTRO =        -0.00871243
  eigenvalues    EBANDS =       -34.61766244
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89527877 eV

  energy without entropy =      -13.88656634  energy(sigma->0) =      -13.89237463
  exchange ACFDT corr.  =        -0.00924712  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7228: real time      0.7286
    SETDIJ:  cpu time      1.2442: real time      1.2492
    TRIAL :  cpu time    276.0728: real time    278.3244
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2025: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    278.2465: real time    280.5105

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5229064E-03  (-0.4673481E-03)
 number of electron      15.0000000 magnetization      -0.0000051
 augmentation part       -0.0023195 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.43788172
  -Hartree energ DENC   =      -699.49802948
  -exchange      EXHF   =        33.26220273
  -V(xc)+E(xc)   XCENC  =       -83.54701101
  PAW double counting   =    102802.37714612  -102701.42356614
  entropy T*S    EENTRO =        -0.00874827
  eigenvalues    EBANDS =       -35.07709744
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89580168 eV

  energy without entropy =      -13.88705341  energy(sigma->0) =      -13.89288559
  exchange ACFDT corr.  =        -0.00923134  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7287
    SETDIJ:  cpu time      1.2418: real time      1.2468
    TRIAL :  cpu time    275.2743: real time    277.5205
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2026: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time    277.4451: real time    279.7037

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3215690E-03  (-0.2455497E-03)
 number of electron      15.0000000 magnetization      -0.0000052
 augmentation part       -0.0023181 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.43788172
  -Hartree energ DENC   =      -699.28161409
  -exchange      EXHF   =        33.26034532
  -V(xc)+E(xc)   XCENC  =       -83.54767820
  PAW double counting   =    102802.12536802  -102701.17177800
  entropy T*S    EENTRO =        -0.00879481
  eigenvalues    EBANDS =       -35.29128400
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89612325 eV

  energy without entropy =      -13.88732844  energy(sigma->0) =      -13.89319165
  exchange ACFDT corr.  =        -0.00925688  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7283
    SETDIJ:  cpu time      1.2411: real time      1.2464
    TRIAL :  cpu time    275.4459: real time    277.6932
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2030: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time    277.6166: real time    279.8762

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1583564E-03  (-0.1174636E-03)
 number of electron      15.0000000 magnetization      -0.0000052
 augmentation part       -0.0023210 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.43788172
  -Hartree energ DENC   =      -699.36979014
  -exchange      EXHF   =        33.25982645
  -V(xc)+E(xc)   XCENC  =       -83.54786135
  PAW double counting   =    102802.56818269  -102701.61465332
  entropy T*S    EENTRO =        -0.00880890
  eigenvalues    EBANDS =       -35.20245710
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89628161 eV

  energy without entropy =      -13.88747270  energy(sigma->0) =      -13.89334531
  exchange ACFDT corr.  =        -0.00929758  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7230: real time      0.7288
    SETDIJ:  cpu time      1.2400: real time      1.2452
    TRIAL :  cpu time    276.0939: real time    278.3663
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2033: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time    278.2636: real time    280.5487

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7860885E-04  (-0.7008664E-04)
 number of electron      15.0000000 magnetization      -0.0000052
 augmentation part       -0.0023252 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.43788172
  -Hartree energ DENC   =      -699.45764381
  -exchange      EXHF   =        33.25999079
  -V(xc)+E(xc)   XCENC  =       -83.54781690
  PAW double counting   =    102807.19514261  -102706.24169136
  entropy T*S    EENTRO =        -0.00879515
  eigenvalues    EBANDS =       -35.11479861
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89636021 eV

  energy without entropy =      -13.88756507  energy(sigma->0) =      -13.89342850
  exchange ACFDT corr.  =        -0.00931009  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7230: real time      0.7288
    SETDIJ:  cpu time      1.2407: real time      1.2457
    TRIAL :  cpu time    275.8529: real time    278.1176
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2033: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time    278.0233: real time    280.3004

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5031185E-04  (-0.3364024E-04)
 number of electron      15.0000000 magnetization      -0.0000052
 augmentation part       -0.0023268 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.43788172
  -Hartree energ DENC   =      -699.43894018
  -exchange      EXHF   =        33.26023191
  -V(xc)+E(xc)   XCENC  =       -83.54775323
  PAW double counting   =    102816.21214744  -102715.25876913
  entropy T*S    EENTRO =        -0.00878171
  eigenvalues    EBANDS =       -35.13379816
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89641053 eV

  energy without entropy =      -13.88762881  energy(sigma->0) =      -13.89348329
  exchange ACFDT corr.  =        -0.00929218  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7230: real time      0.7288
    SETDIJ:  cpu time      1.2432: real time      1.2482
    TRIAL :  cpu time    275.6099: real time    277.8834
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2024: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    277.7820: real time    280.0680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2079848E-04  (-0.1642203E-04)
 number of electron      15.0000000 magnetization      -0.0000052
 augmentation part       -0.0023247 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.43788172
  -Hartree energ DENC   =      -699.41402528
  -exchange      EXHF   =        33.26046078
  -V(xc)+E(xc)   XCENC  =       -83.54768554
  PAW double counting   =    102826.34879433  -102725.39547144
  entropy T*S    EENTRO =        -0.00878155
  eigenvalues    EBANDS =       -35.15898844
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89643132 eV

  energy without entropy =      -13.88764977  energy(sigma->0) =      -13.89350414
  exchange ACFDT corr.  =        -0.00927630  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7293
    SETDIJ:  cpu time      1.2392: real time      1.2445
    TRIAL :  cpu time    276.1043: real time    278.3626
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2018: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    278.2728: real time    280.5434

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1265784E-04  (-0.1165374E-04)
 number of electron      15.0000000 magnetization      -0.0000052
 augmentation part       -0.0023204 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.43788172
  -Hartree energ DENC   =      -699.44008349
  -exchange      EXHF   =        33.26067123
  -V(xc)+E(xc)   XCENC  =       -83.54761160
  PAW double counting   =    102835.91660280  -102734.96329399
  entropy T*S    EENTRO =        -0.00878827
  eigenvalues    EBANDS =       -35.13321336
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89644398 eV

  energy without entropy =      -13.88765572  energy(sigma->0) =      -13.89351456
  exchange ACFDT corr.  =        -0.00927657  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7231: real time      0.7285
    SETDIJ:  cpu time      1.2397: real time      1.2451
    TRIAL :  cpu time    275.7675: real time    278.0229
    CORREC:  cpu time      0.0028: real time      0.0028
    EDDIAG:  cpu time    274.7095: real time    276.9094
    CHARGE:  cpu time      0.2023: real time      0.2040
    --------------------------------------------
      LOOP:  cpu time    552.6462: real time    557.1139

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8403673E-05  (-0.6775999E-05)
 number of electron      15.0000000 magnetization      -0.0000053
 augmentation part       -0.0023158 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.43788172
  -Hartree energ DENC   =      -699.47106701
  -exchange      EXHF   =        33.26066347
  -V(xc)+E(xc)   XCENC  =       -83.54758127
  PAW double counting   =    102844.63137779  -102743.67805085
  entropy T*S    EENTRO =        -0.00879284
  eigenvalues    EBANDS =       -35.10235485
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89645239 eV

  energy without entropy =      -13.88765955  energy(sigma->0) =      -13.89352144
  exchange ACFDT corr.  =        -0.00928433  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9776


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7605       2 -69.8003       3 -69.8803       4 -69.7882       5 -69.7584
 
 
 
 E-fermi :   3.2554     XC(G=0):  -5.1176     alpha+bet : -8.9779

 Fermi energy:         3.2554253415

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9101      1.00000
      2      -9.9872      1.00000
      3      -8.5965      1.00000
      4      -6.7223      1.00000
      5      -4.3133      1.00000
      6      -1.5555      1.00000
      7       1.6425      1.00000
      8       4.6479     -0.00000
      9       5.3948     -0.00000
     10       7.9237     -0.00000
     11       7.9948     -0.00000
     12      11.8918      0.00000
     13      12.1922      0.00000
     14      16.0582      0.00000
     15      16.2880      0.00000
     16      16.6104      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6096      1.00000
      2      -9.6865      1.00000
      3      -8.2944      1.00000
      4      -6.4176      1.00000
      5      -4.0017      1.00000
      6      -1.2513      1.00000
      7       1.9512      1.00000
      8       4.9112     -0.00000
      9       5.6459     -0.00000
     10       8.1647     -0.00000
     11       8.2316     -0.00000
     12      12.0201      0.00000
     13      12.2889      0.00000
     14      12.4723      0.00000
     15      13.2408      0.00000
     16      14.0604      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6096      1.00000
      2      -9.6865      1.00000
      3      -8.2944      1.00000
      4      -6.4176      1.00000
      5      -4.0017      1.00000
      6      -1.2513      1.00000
      7       1.9512      1.00000
      8       4.9112     -0.00000
      9       5.6459     -0.00000
     10       8.1647     -0.00000
     11       8.2316     -0.00000
     12      12.0201      0.00000
     13      12.2890      0.00000
     14      12.4722      0.00000
     15      13.2430      0.00000
     16      14.0059      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6096      1.00000
      2      -9.6865      1.00000
      3      -8.2944      1.00000
      4      -6.4176      1.00000
      5      -4.0017      1.00000
      6      -1.2513      1.00000
      7       1.9512      1.00000
      8       4.9112     -0.00000
      9       5.6459     -0.00000
     10       8.1647     -0.00000
     11       8.2316     -0.00000
     12      12.0200      0.00000
     13      12.2890      0.00000
     14      12.4721      0.00000
     15      13.2413      0.00000
     16      14.0741      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.7080      1.00000
      2      -8.7838      1.00000
      3      -7.3879      1.00000
      4      -5.5040      1.00000
      5      -3.0701      1.00000
      6      -0.3422      1.00000
      7       2.8426      1.00641
      8       5.6489     -0.00000
      9       6.3831     -0.00000
     10       7.9902     -0.00000
     11       8.7449      0.00000
     12       8.9147      0.00000
     13       9.3301      0.00000
     14      10.0658      0.00000
     15      11.5953      0.00000
     16      12.6943      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7080      1.00000
      2      -8.7838      1.00000
      3      -7.3879      1.00000
      4      -5.5040      1.00000
      5      -3.0701      1.00000
      6      -0.3422      1.00000
      7       2.8426      1.00641
      8       5.6489     -0.00000
      9       6.3831     -0.00000
     10       7.9902     -0.00000
     11       8.7449      0.00000
     12       8.9147      0.00000
     13       9.3300      0.00000
     14      10.0658      0.00000
     15      11.5894      0.00000
     16      12.6835      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7080      1.00000
      2      -8.7838      1.00000
      3      -7.3879      1.00000
      4      -5.5040      1.00000
      5      -3.0701      1.00000
      6      -0.3422      1.00000
      7       2.8426      1.00641
      8       5.6489     -0.00000
      9       6.3831     -0.00000
     10       7.9902     -0.00000
     11       8.7449      0.00000
     12       8.9147      0.00000
     13       9.3301      0.00000
     14      10.0658      0.00000
     15      11.5936      0.00000
     16      12.7751      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.2031      1.00000
      2      -7.2772      1.00000
      3      -5.8757      1.00000
      4      -3.9841      1.00000
      5      -1.5379      1.00000
      6       1.1237      1.00000
      7       3.5517     -0.02882
      8       4.4254     -0.00000
      9       5.0197     -0.00000
     10       6.0737     -0.00000
     11       7.1059     -0.00000
     12       7.6715     -0.00000
     13       7.8372     -0.00000
     14       9.7744      0.00000
     15      10.1289      0.00000
     16      10.3778      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2031      1.00000
      2      -7.2772      1.00000
      3      -5.8757      1.00000
      4      -3.9841      1.00000
      5      -1.5379      1.00000
      6       1.1237      1.00000
      7       3.5517     -0.02882
      8       4.4254     -0.00000
      9       5.0197     -0.00000
     10       6.0737     -0.00000
     11       7.1059     -0.00000
     12       7.6715     -0.00000
     13       7.8372     -0.00000
     14       9.7745      0.00000
     15      10.1290      0.00000
     16      10.3789      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2031      1.00000
      2      -7.2772      1.00000
      3      -5.8757      1.00000
      4      -3.9841      1.00000
      5      -1.5379      1.00000
      6       1.1237      1.00000
      7       3.5517     -0.02882
      8       4.4254     -0.00000
      9       5.0197     -0.00000
     10       6.0737     -0.00000
     11       7.1059     -0.00000
     12       7.6715     -0.00000
     13       7.8372     -0.00000
     14       9.7745      0.00000
     15      10.1288      0.00000
     16      10.3780      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0893      1.00000
      2      -5.1629      1.00000
      3      -3.7599      1.00000
      4      -1.8876      1.00000
      5      -0.1411      1.00000
      6       0.3479      1.00000
      7       1.2027      1.00000
      8       2.4574      1.00000
      9       3.4017      0.03085
     10       4.2164     -0.00000
     11       6.2547     -0.00000
     12       6.5915     -0.00000
     13       8.6179     -0.00000
     14       9.0366      0.00000
     15       9.4038      0.00000
     16      10.7564      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0893      1.00000
      2      -5.1629      1.00000
      3      -3.7599      1.00000
      4      -1.8876      1.00000
      5      -0.1411      1.00000
      6       0.3479      1.00000
      7       1.2027      1.00000
      8       2.4574      1.00000
      9       3.4017      0.03086
     10       4.2164     -0.00000
     11       6.2547     -0.00000
     12       6.5915     -0.00000
     13       8.6179     -0.00000
     14       9.0371      0.00000
     15       9.4037      0.00000
     16      10.8239      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0893      1.00000
      2      -5.1629      1.00000
      3      -3.7599      1.00000
      4      -1.8876      1.00000
      5      -0.1411      1.00000
      6       0.3479      1.00000
      7       1.2027      1.00000
      8       2.4574      1.00000
      9       3.4017      0.03085
     10       4.2164     -0.00000
     11       6.2547     -0.00000
     12       6.5915     -0.00000
     13       8.6182     -0.00000
     14       9.0366      0.00000
     15       9.4036      0.00000
     16      10.6519      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3806      1.00000
      2      -3.3470      1.00000
      3      -2.4594      1.00000
      4      -2.4454      1.00000
      5      -1.2993      1.00000
      6      -0.8916      1.00000
      7       0.6608      1.00000
      8       1.3744      1.00000
      9       3.4079      0.02086
     10       3.5165     -0.03465
     11       5.7085     -0.00000
     12       6.0413     -0.00000
     13       8.4140     -0.00000
     14       8.8802      0.00000
     15      10.5506      0.00000
     16      11.3644      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3806      1.00000
      2      -3.3470      1.00000
      3      -2.4594      1.00000
      4      -2.4455      1.00000
      5      -1.2993      1.00000
      6      -0.8916      1.00000
      7       0.6608      1.00000
      8       1.3744      1.00000
      9       3.4079      0.02086
     10       3.5165     -0.03465
     11       5.7085     -0.00000
     12       6.0413     -0.00000
     13       8.4140     -0.00000
     14       8.8797      0.00000
     15      10.2921      0.00000
     16      10.7102      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3806      1.00000
      2      -3.3470      1.00000
      3      -2.4594      1.00000
      4      -2.4455      1.00000
      5      -1.2993      1.00000
      6      -0.8916      1.00000
      7       0.6608      1.00000
      8       1.3744      1.00000
      9       3.4079      0.02085
     10       3.5165     -0.03465
     11       5.7085     -0.00000
     12       6.0413     -0.00000
     13       8.4140     -0.00000
     14       8.8797      0.00000
     15      10.5215      0.00000
     16      10.6257      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0086      1.00000
      2      -9.0847      1.00000
      3      -7.6902      1.00000
      4      -5.8085      1.00000
      5      -3.3801      1.00000
      6      -0.6443      1.00000
      7       2.5532      1.00000
      8       5.4217     -0.00000
      9       6.1436     -0.00000
     10       8.6110     -0.00000
     11       8.6384     -0.00000
     12      10.4683      0.00000
     13      10.5201      0.00000
     14      11.0111      0.00000
     15      11.1813      0.00000
     16      12.0498      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0086      1.00000
      2      -9.0847      1.00000
      3      -7.6902      1.00000
      4      -5.8085      1.00000
      5      -3.3801      1.00000
      6      -0.6443      1.00000
      7       2.5532      1.00000
      8       5.4217     -0.00000
      9       6.1436     -0.00000
     10       8.6110     -0.00000
     11       8.6384     -0.00000
     12      10.4684      0.00000
     13      10.5205      0.00000
     14      11.0183      0.00000
     15      11.1731      0.00000
     16      12.1556      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0086      1.00000
      2      -9.0847      1.00000
      3      -7.6902      1.00000
      4      -5.8085      1.00000
      5      -3.3801      1.00000
      6      -0.6443      1.00000
      7       2.5532      1.00000
      8       5.4217     -0.00000
      9       6.1436     -0.00000
     10       8.6110     -0.00000
     11       8.6384     -0.00000
     12      10.4683      0.00000
     13      10.5196      0.00000
     14      11.0110      0.00000
     15      11.1750      0.00000
     16      12.0608      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8053      1.00000
      2      -7.8801      1.00000
      3      -6.4808      1.00000
      4      -4.5914      1.00000
      5      -2.1459      1.00000
      6       0.5540      1.00000
      7       3.6549     -0.00813
      8       5.8480     -0.00000
      9       6.7077     -0.00000
     10       7.0377     -0.00000
     11       7.2132     -0.00000
     12       8.2143     -0.00000
     13       8.7874      0.00000
     14       9.3953      0.00000
     15       9.8043      0.00000
     16       9.9747      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8053      1.00000
      2      -7.8801      1.00000
      3      -6.4808      1.00000
      4      -4.5914      1.00000
      5      -2.1459      1.00000
      6       0.5540      1.00000
      7       3.6549     -0.00813
      8       5.8480     -0.00000
      9       6.7077     -0.00000
     10       7.0377     -0.00000
     11       7.2132     -0.00000
     12       8.2143     -0.00000
     13       8.7874      0.00000
     14       9.3896      0.00000
     15       9.7970      0.00000
     16       9.9719      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8053      1.00000
      2      -7.8801      1.00000
      3      -6.4808      1.00000
      4      -4.5914      1.00000
      5      -2.1459      1.00000
      6       0.5540      1.00000
      7       3.6549     -0.00813
      8       5.8480     -0.00000
      9       6.7077     -0.00000
     10       7.0377     -0.00000
     11       7.2132     -0.00000
     12       8.2144     -0.00000
     13       8.7901      0.00000
     14       9.4097      0.00000
     15       9.8042      0.00000
     16       9.9531      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8053      1.00000
      2      -7.8801      1.00000
      3      -6.4808      1.00000
      4      -4.5914      1.00000
      5      -2.1459      1.00000
      6       0.5540      1.00000
      7       3.6549     -0.00813
      8       5.8480     -0.00000
      9       6.7077     -0.00000
     10       7.0377     -0.00000
     11       7.2132     -0.00000
     12       8.2143     -0.00000
     13       8.7876      0.00000
     14       9.3847      0.00000
     15       9.8005      0.00000
     16       9.9747      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8053      1.00000
      2      -7.8801      1.00000
      3      -6.4808      1.00000
      4      -4.5914      1.00000
      5      -2.1459      1.00000
      6       0.5540      1.00000
      7       3.6549     -0.00813
      8       5.8480     -0.00000
      9       6.7077     -0.00000
     10       7.0377     -0.00000
     11       7.2132     -0.00000
     12       8.2143     -0.00000
     13       8.7873      0.00000
     14       9.3803      0.00000
     15       9.8070      0.00000
     16       9.9553      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8053      1.00000
      2      -7.8801      1.00000
      3      -6.4808      1.00000
      4      -4.5914      1.00000
      5      -2.1459      1.00000
      6       0.5540      1.00000
      7       3.6549     -0.00813
      8       5.8480     -0.00000
      9       6.7077     -0.00000
     10       7.0377     -0.00000
     11       7.2132     -0.00000
     12       8.2144     -0.00000
     13       8.7876      0.00000
     14       9.3810      0.00000
     15       9.8020      0.00000
     16       9.9179      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9956      1.00000
      2      -6.0692      1.00000
      3      -4.6656      1.00000
      4      -2.7752      1.00000
      5      -0.3606      1.00000
      6       1.7986      1.00000
      7       2.4489      1.00000
      8       3.2143      0.67581
      9       4.4215     -0.00000
     10       5.5141     -0.00000
     11       6.1323     -0.00000
     12       7.4653     -0.00000
     13       8.0982     -0.00000
     14       8.4025     -0.00000
     15       8.7115     -0.00000
     16       8.9189      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9956      1.00000
      2      -6.0692      1.00000
      3      -4.6656      1.00000
      4      -2.7752      1.00000
      5      -0.3606      1.00000
      6       1.7986      1.00000
      7       2.4489      1.00000
      8       3.2142      0.67587
      9       4.4215     -0.00000
     10       5.5141     -0.00000
     11       6.1323     -0.00000
     12       7.4653     -0.00000
     13       8.0983     -0.00000
     14       8.4039     -0.00000
     15       8.7112     -0.00000
     16       8.9183      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9956      1.00000
      2      -6.0692      1.00000
      3      -4.6656      1.00000
      4      -2.7752      1.00000
      5      -0.3606      1.00000
      6       1.7986      1.00000
      7       2.4489      1.00000
      8       3.2143      0.67582
      9       4.4215     -0.00000
     10       5.5141     -0.00000
     11       6.1323     -0.00000
     12       7.4653     -0.00000
     13       8.0998     -0.00000
     14       8.4034     -0.00000
     15       8.7143      0.00000
     16       9.1049      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9956      1.00000
      2      -6.0692      1.00000
      3      -4.6656      1.00000
      4      -2.7752      1.00000
      5      -0.3606      1.00000
      6       1.7986      1.00000
      7       2.4489      1.00000
      8       3.2143      0.67581
      9       4.4215     -0.00000
     10       5.5141     -0.00000
     11       6.1323     -0.00000
     12       7.4653     -0.00000
     13       8.0980     -0.00000
     14       8.4026     -0.00000
     15       8.7101     -0.00000
     16       8.9183      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9956      1.00000
      2      -6.0692      1.00000
      3      -4.6656      1.00000
      4      -2.7752      1.00000
      5      -0.3606      1.00000
      6       1.7986      1.00000
      7       2.4489      1.00000
      8       3.2143      0.67582
      9       4.4215     -0.00000
     10       5.5141     -0.00000
     11       6.1323     -0.00000
     12       7.4653     -0.00000
     13       8.0981     -0.00000
     14       8.4027     -0.00000
     15       8.7101     -0.00000
     16       8.9183      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9956      1.00000
      2      -6.0692      1.00000
      3      -4.6656      1.00000
      4      -2.7752      1.00000
      5      -0.3606      1.00000
      6       1.7986      1.00000
      7       2.4489      1.00000
      8       3.2142      0.67587
      9       4.4215     -0.00000
     10       5.5141     -0.00000
     11       6.1323     -0.00000
     12       7.4653     -0.00000
     13       8.0983     -0.00000
     14       8.4030     -0.00000
     15       8.7100     -0.00000
     16       8.9227      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5729      1.00000
      2      -3.6510      1.00000
      3      -2.2648      1.00000
      4      -1.5539      1.00000
      5      -0.7805      1.00000
      6      -0.3619      1.00000
      7       0.8831      1.00000
      8       2.3093      1.00000
      9       2.8470      1.00683
     10       4.7197     -0.00000
     11       5.0910     -0.00000
     12       6.9047     -0.00000
     13       7.4675     -0.00000
     14       7.7792     -0.00000
     15       8.4206     -0.00000
     16       9.3423      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5729      1.00000
      2      -3.6510      1.00000
      3      -2.2648      1.00000
      4      -1.5539      1.00000
      5      -0.7805      1.00000
      6      -0.3619      1.00000
      7       0.8831      1.00000
      8       2.3093      1.00000
      9       2.8470      1.00683
     10       4.7197     -0.00000
     11       5.0910     -0.00000
     12       6.9047     -0.00000
     13       7.4675     -0.00000
     14       7.7794     -0.00000
     15       8.4207     -0.00000
     16       9.3792      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5729      1.00000
      2      -3.6510      1.00000
      3      -2.2648      1.00000
      4      -1.5539      1.00000
      5      -0.7805      1.00000
      6      -0.3619      1.00000
      7       0.8831      1.00000
      8       2.3093      1.00000
      9       2.8470      1.00683
     10       4.7197     -0.00000
     11       5.0910     -0.00000
     12       6.9047     -0.00000
     13       7.4675     -0.00000
     14       7.7793     -0.00000
     15       8.4262     -0.00000
     16       9.3707      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5729      1.00000
      2      -3.6510      1.00000
      3      -2.2648      1.00000
      4      -1.5539      1.00000
      5      -0.7805      1.00000
      6      -0.3619      1.00000
      7       0.8831      1.00000
      8       2.3093      1.00000
      9       2.8470      1.00683
     10       4.7197     -0.00000
     11       5.0910     -0.00000
     12       6.9047     -0.00000
     13       7.4676     -0.00000
     14       7.7793     -0.00000
     15       8.4211     -0.00000
     16       9.5095      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5729      1.00000
      2      -3.6510      1.00000
      3      -2.2648      1.00000
      4      -1.5539      1.00000
      5      -0.7805      1.00000
      6      -0.3619      1.00000
      7       0.8831      1.00000
      8       2.3093      1.00000
      9       2.8470      1.00683
     10       4.7197     -0.00000
     11       5.0910     -0.00000
     12       6.9047     -0.00000
     13       7.4675     -0.00000
     14       7.7792     -0.00000
     15       8.4208     -0.00000
     16       9.5062      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5729      1.00000
      2      -3.6510      1.00000
      3      -2.2648      1.00000
      4      -1.5539      1.00000
      5      -0.7805      1.00000
      6      -0.3619      1.00000
      7       0.8831      1.00000
      8       2.3093      1.00000
      9       2.8470      1.00683
     10       4.7197     -0.00000
     11       5.0910     -0.00000
     12       6.9046     -0.00000
     13       7.4675     -0.00000
     14       7.7792     -0.00000
     15       8.4209     -0.00000
     16       9.3231      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2970      1.00000
      2      -6.3708      1.00000
      3      -4.9681      1.00000
      4      -3.0752      1.00000
      5      -0.6367      1.00000
      6       1.9724      1.00000
      7       4.2556     -0.00000
      8       4.6600     -0.00000
      9       5.2899     -0.00000
     10       5.5521     -0.00000
     11       6.0947     -0.00000
     12       6.5815     -0.00000
     13       7.1166     -0.00000
     14       7.8541     -0.00000
     15       8.4194     -0.00000
     16       8.7554      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2970      1.00000
      2      -6.3708      1.00000
      3      -4.9681      1.00000
      4      -3.0752      1.00000
      5      -0.6367      1.00000
      6       1.9724      1.00000
      7       4.2556     -0.00000
      8       4.6600     -0.00000
      9       5.2899     -0.00000
     10       5.5521     -0.00000
     11       6.0947     -0.00000
     12       6.5815     -0.00000
     13       7.1167     -0.00000
     14       7.8654     -0.00000
     15       8.4187     -0.00000
     16       8.8617      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2970      1.00000
      2      -6.3708      1.00000
      3      -4.9681      1.00000
      4      -3.0752      1.00000
      5      -0.6367      1.00000
      6       1.9724      1.00000
      7       4.2556     -0.00000
      8       4.6600     -0.00000
      9       5.2899     -0.00000
     10       5.5521     -0.00000
     11       6.0947     -0.00000
     12       6.5815     -0.00000
     13       7.1166     -0.00000
     14       7.8519     -0.00000
     15       8.4220     -0.00000
     16       8.7024     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1762      1.00000
      2      -4.2522      1.00000
      3      -2.8556      1.00000
      4      -0.9949      1.00000
      5       0.7538      1.00000
      6       1.2124      1.00000
      7       2.0501      1.00000
      8       3.2190      0.65643
      9       3.6965     -0.00402
     10       4.2613     -0.00000
     11       4.6954     -0.00000
     12       5.1637     -0.00000
     13       6.2264     -0.00000
     14       7.2801     -0.00000
     15       7.6106     -0.00000
     16       8.0034     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1762      1.00000
      2      -4.2522      1.00000
      3      -2.8556      1.00000
      4      -0.9949      1.00000
      5       0.7538      1.00000
      6       1.2124      1.00000
      7       2.0501      1.00000
      8       3.2190      0.65646
      9       3.6965     -0.00402
     10       4.2613     -0.00000
     11       4.6954     -0.00000
     12       5.1637     -0.00000
     13       6.2264     -0.00000
     14       7.2799     -0.00000
     15       7.6093     -0.00000
     16       7.9756     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1762      1.00000
      2      -4.2522      1.00000
      3      -2.8556      1.00000
      4      -0.9949      1.00000
      5       0.7538      1.00000
      6       1.2124      1.00000
      7       2.0501      1.00000
      8       3.2190      0.65643
      9       3.6965     -0.00402
     10       4.2613     -0.00000
     11       4.6954     -0.00000
     12       5.1637     -0.00000
     13       6.2264     -0.00000
     14       7.2800     -0.00000
     15       7.6093     -0.00000
     16       7.9760     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1762      1.00000
      2      -4.2522      1.00000
      3      -2.8556      1.00000
      4      -0.9949      1.00000
      5       0.7538      1.00000
      6       1.2124      1.00000
      7       2.0501      1.00000
      8       3.2190      0.65642
      9       3.6965     -0.00402
     10       4.2613     -0.00000
     11       4.6954     -0.00000
     12       5.1637     -0.00000
     13       6.2264     -0.00000
     14       7.2799     -0.00000
     15       7.6097     -0.00000
     16       7.9756     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1762      1.00000
      2      -4.2522      1.00000
      3      -2.8556      1.00000
      4      -0.9949      1.00000
      5       0.7538      1.00000
      6       1.2124      1.00000
      7       2.0501      1.00000
      8       3.2190      0.65643
      9       3.6965     -0.00402
     10       4.2613     -0.00000
     11       4.6954     -0.00000
     12       5.1637     -0.00000
     13       6.2265     -0.00000
     14       7.2799     -0.00000
     15       7.6093     -0.00000
     16       7.9756     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1762      1.00000
      2      -4.2522      1.00000
      3      -2.8556      1.00000
      4      -0.9949      1.00000
      5       0.7538      1.00000
      6       1.2124      1.00000
      7       2.0501      1.00000
      8       3.2190      0.65646
      9       3.6965     -0.00402
     10       4.2613     -0.00000
     11       4.6954     -0.00000
     12       5.1637     -0.00000
     13       6.2264     -0.00000
     14       7.2799     -0.00000
     15       7.6104     -0.00000
     16       7.9758     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4648      1.00000
      2      -2.4269      1.00000
      3      -1.5495      1.00000
      4      -1.5370      1.00000
      5      -0.4161      1.00000
      6      -0.0094      1.00000
      7       1.5192      1.00000
      8       2.2102      1.00000
      9       3.3394      0.18303
     10       3.6823     -0.00517
     11       4.4266     -0.00000
     12       5.1200     -0.00000
     13       6.0743     -0.00000
     14       6.6788     -0.00000
     15       6.9384     -0.00000
     16       7.6645     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4648      1.00000
      2      -2.4269      1.00000
      3      -1.5495      1.00000
      4      -1.5370      1.00000
      5      -0.4161      1.00000
      6      -0.0094      1.00000
      7       1.5192      1.00000
      8       2.2102      1.00000
      9       3.3394      0.18304
     10       3.6823     -0.00517
     11       4.4266     -0.00000
     12       5.1200     -0.00000
     13       6.0743     -0.00000
     14       6.6788     -0.00000
     15       6.9384     -0.00000
     16       7.6645     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4648      1.00000
      2      -2.4269      1.00000
      3      -1.5495      1.00000
      4      -1.5370      1.00000
      5      -0.4161      1.00000
      6      -0.0094      1.00000
      7       1.5192      1.00000
      8       2.2102      1.00000
      9       3.3394      0.18303
     10       3.6823     -0.00517
     11       4.4266     -0.00000
     12       5.1200     -0.00000
     13       6.0743     -0.00000
     14       6.6788     -0.00000
     15       6.9384     -0.00000
     16       7.6646     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7429      1.00000
      2      -1.8352      1.00000
      3      -0.4935      1.00000
      4       0.2344      1.00000
      5       0.2855      1.00000
      6       0.8997      1.00000
      7       1.0940      1.00000
      8       1.3932      1.00000
      9       2.5373      1.00000
     10       2.5513      1.00000
     11       4.4376     -0.00000
     12       4.4497     -0.00000
     13       5.0703     -0.00000
     14       6.4664     -0.00000
     15       6.9852     -0.00000
     16       7.0080     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7429      1.00000
      2      -1.8352      1.00000
      3      -0.4935      1.00000
      4       0.2344      1.00000
      5       0.2855      1.00000
      6       0.8997      1.00000
      7       1.0940      1.00000
      8       1.3932      1.00000
      9       2.5373      1.00000
     10       2.5513      1.00000
     11       4.4376     -0.00000
     12       4.4497     -0.00000
     13       5.0703     -0.00000
     14       6.4664     -0.00000
     15       6.9851     -0.00000
     16       7.0079     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7429      1.00000
      2      -1.8352      1.00000
      3      -0.4935      1.00000
      4       0.2344      1.00000
      5       0.2855      1.00000
      6       0.8997      1.00000
      7       1.0940      1.00000
      8       1.3932      1.00000
      9       2.5373      1.00000
     10       2.5513      1.00000
     11       4.4376     -0.00000
     12       4.4497     -0.00000
     13       5.0703     -0.00000
     14       6.4664     -0.00000
     15       6.9850     -0.00000
     16       7.0079     -0.00000
 Fermi energy:         3.2554253415

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9101      1.00000
      2      -9.9872      1.00000
      3      -8.5965      1.00000
      4      -6.7223      1.00000
      5      -4.3133      1.00000
      6      -1.5555      1.00000
      7       1.6425      1.00000
      8       4.6479     -0.00000
      9       5.3947     -0.00000
     10       7.9237     -0.00000
     11       7.9948     -0.00000
     12      11.8918      0.00000
     13      12.1922      0.00000
     14      16.0565      0.00000
     15      16.1911      0.00000
     16      16.8825      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6096      1.00000
      2      -9.6865      1.00000
      3      -8.2944      1.00000
      4      -6.4176      1.00000
      5      -4.0017      1.00000
      6      -1.2513      1.00000
      7       1.9512      1.00000
      8       4.9112     -0.00000
      9       5.6459     -0.00000
     10       8.1647     -0.00000
     11       8.2315     -0.00000
     12      12.0200      0.00000
     13      12.2889      0.00000
     14      12.4721      0.00000
     15      13.2411      0.00000
     16      14.1487      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6096      1.00000
      2      -9.6865      1.00000
      3      -8.2944      1.00000
      4      -6.4176      1.00000
      5      -4.0017      1.00000
      6      -1.2513      1.00000
      7       1.9512      1.00000
      8       4.9112     -0.00000
      9       5.6459     -0.00000
     10       8.1647     -0.00000
     11       8.2315     -0.00000
     12      12.0200      0.00000
     13      12.2889      0.00000
     14      12.4721      0.00000
     15      13.2403      0.00000
     16      14.0037      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6096      1.00000
      2      -9.6865      1.00000
      3      -8.2944      1.00000
      4      -6.4176      1.00000
      5      -4.0017      1.00000
      6      -1.2513      1.00000
      7       1.9512      1.00000
      8       4.9112     -0.00000
      9       5.6459     -0.00000
     10       8.1647     -0.00000
     11       8.2315     -0.00000
     12      12.0200      0.00000
     13      12.2889      0.00000
     14      12.4722      0.00000
     15      13.2426      0.00000
     16      14.1361      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.7080      1.00000
      2      -8.7838      1.00000
      3      -7.3879      1.00000
      4      -5.5040      1.00000
      5      -3.0701      1.00000
      6      -0.3422      1.00000
      7       2.8426      1.00641
      8       5.6489     -0.00000
      9       6.3830     -0.00000
     10       7.9902     -0.00000
     11       8.7449      0.00000
     12       8.9147      0.00000
     13       9.3300      0.00000
     14      10.0658      0.00000
     15      11.8618      0.00000
     16      12.6202      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7080      1.00000
      2      -8.7838      1.00000
      3      -7.3879      1.00000
      4      -5.5040      1.00000
      5      -3.0701      1.00000
      6      -0.3422      1.00000
      7       2.8426      1.00641
      8       5.6489     -0.00000
      9       6.3830     -0.00000
     10       7.9902     -0.00000
     11       8.7449      0.00000
     12       8.9147      0.00000
     13       9.3300      0.00000
     14      10.0658      0.00000
     15      11.5886      0.00000
     16      12.7235      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.7080      1.00000
      2      -8.7838      1.00000
      3      -7.3879      1.00000
      4      -5.5040      1.00000
      5      -3.0701      1.00000
      6      -0.3422      1.00000
      7       2.8426      1.00641
      8       5.6489     -0.00000
      9       6.3830     -0.00000
     10       7.9902     -0.00000
     11       8.7449      0.00000
     12       8.9147      0.00000
     13       9.3301      0.00000
     14      10.0659      0.00000
     15      11.5909      0.00000
     16      12.4616      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.2031      1.00000
      2      -7.2772      1.00000
      3      -5.8757      1.00000
      4      -3.9841      1.00000
      5      -1.5379      1.00000
      6       1.1237      1.00000
      7       3.5517     -0.02882
      8       4.4254     -0.00000
      9       5.0197     -0.00000
     10       6.0737     -0.00000
     11       7.1059     -0.00000
     12       7.6715     -0.00000
     13       7.8372     -0.00000
     14       9.7744      0.00000
     15      10.1289      0.00000
     16      10.3778      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2031      1.00000
      2      -7.2772      1.00000
      3      -5.8757      1.00000
      4      -3.9841      1.00000
      5      -1.5379      1.00000
      6       1.1237      1.00000
      7       3.5517     -0.02882
      8       4.4254     -0.00000
      9       5.0197     -0.00000
     10       6.0737     -0.00000
     11       7.1059     -0.00000
     12       7.6715     -0.00000
     13       7.8372     -0.00000
     14       9.7744      0.00000
     15      10.1289      0.00000
     16      10.3777      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.2031      1.00000
      2      -7.2772      1.00000
      3      -5.8757      1.00000
      4      -3.9841      1.00000
      5      -1.5379      1.00000
      6       1.1237      1.00000
      7       3.5517     -0.02882
      8       4.4254     -0.00000
      9       5.0197     -0.00000
     10       6.0737     -0.00000
     11       7.1059     -0.00000
     12       7.6715     -0.00000
     13       7.8372     -0.00000
     14       9.7746      0.00000
     15      10.1290      0.00000
     16      10.3785      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0893      1.00000
      2      -5.1630      1.00000
      3      -3.7599      1.00000
      4      -1.8876      1.00000
      5      -0.1411      1.00000
      6       0.3479      1.00000
      7       1.2027      1.00000
      8       2.4574      1.00000
      9       3.4017      0.03087
     10       4.2164     -0.00000
     11       6.2547     -0.00000
     12       6.5915     -0.00000
     13       8.6179     -0.00000
     14       9.0367      0.00000
     15       9.4038      0.00000
     16      10.6698      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0893      1.00000
      2      -5.1629      1.00000
      3      -3.7599      1.00000
      4      -1.8876      1.00000
      5      -0.1411      1.00000
      6       0.3479      1.00000
      7       1.2027      1.00000
      8       2.4574      1.00000
      9       3.4017      0.03086
     10       4.2164     -0.00000
     11       6.2547     -0.00000
     12       6.5915     -0.00000
     13       8.6179     -0.00000
     14       9.0367      0.00000
     15       9.4037      0.00000
     16      10.7391      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0893      1.00000
      2      -5.1630      1.00000
      3      -3.7599      1.00000
      4      -1.8876      1.00000
      5      -0.1411      1.00000
      6       0.3479      1.00000
      7       1.2027      1.00000
      8       2.4574      1.00000
      9       3.4017      0.03087
     10       4.2164     -0.00000
     11       6.2547     -0.00000
     12       6.5915     -0.00000
     13       8.6179     -0.00000
     14       9.0365      0.00000
     15       9.4036      0.00000
     16      10.6221      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3806      1.00000
      2      -3.3470      1.00000
      3      -2.4594      1.00000
      4      -2.4455      1.00000
      5      -1.2993      1.00000
      6      -0.8916      1.00000
      7       0.6608      1.00000
      8       1.3744      1.00000
      9       3.4079      0.02086
     10       3.5165     -0.03465
     11       5.7085     -0.00000
     12       6.0413     -0.00000
     13       8.4140     -0.00000
     14       8.8801      0.00000
     15      10.5046      0.00000
     16      11.3797      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3806      1.00000
      2      -3.3470      1.00000
      3      -2.4594      1.00000
      4      -2.4455      1.00000
      5      -1.2993      1.00000
      6      -0.8916      1.00000
      7       0.6608      1.00000
      8       1.3744      1.00000
      9       3.4079      0.02086
     10       3.5165     -0.03465
     11       5.7085     -0.00000
     12       6.0413     -0.00000
     13       8.4140     -0.00000
     14       8.8803      0.00000
     15      10.3985      0.00000
     16      10.6086      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3806      1.00000
      2      -3.3470      1.00000
      3      -2.4594      1.00000
      4      -2.4455      1.00000
      5      -1.2993      1.00000
      6      -0.8916      1.00000
      7       0.6608      1.00000
      8       1.3744      1.00000
      9       3.4079      0.02086
     10       3.5165     -0.03465
     11       5.7085     -0.00000
     12       6.0413     -0.00000
     13       8.4140     -0.00000
     14       8.8797      0.00000
     15      10.5266      0.00000
     16      10.7953      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0086      1.00000
      2      -9.0847      1.00000
      3      -7.6902      1.00000
      4      -5.8085      1.00000
      5      -3.3801      1.00000
      6      -0.6443      1.00000
      7       2.5532      1.00000
      8       5.4217     -0.00000
      9       6.1435     -0.00000
     10       8.6110     -0.00000
     11       8.6384     -0.00000
     12      10.4683      0.00000
     13      10.5198      0.00000
     14      11.0115      0.00000
     15      11.1719      0.00000
     16      12.0706      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0086      1.00000
      2      -9.0847      1.00000
      3      -7.6902      1.00000
      4      -5.8085      1.00000
      5      -3.3801      1.00000
      6      -0.6443      1.00000
      7       2.5532      1.00000
      8       5.4217     -0.00000
      9       6.1435     -0.00000
     10       8.6110     -0.00000
     11       8.6384     -0.00000
     12      10.4699      0.00000
     13      10.5194      0.00000
     14      11.0123      0.00000
     15      11.1744      0.00000
     16      12.0965      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0086      1.00000
      2      -9.0847      1.00000
      3      -7.6902      1.00000
      4      -5.8085      1.00000
      5      -3.3801      1.00000
      6      -0.6443      1.00000
      7       2.5532      1.00000
      8       5.4217     -0.00000
      9       6.1435     -0.00000
     10       8.6110     -0.00000
     11       8.6384     -0.00000
     12      10.4686      0.00000
     13      10.5196      0.00000
     14      11.0113      0.00000
     15      11.1707      0.00000
     16      12.1618      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8053      1.00000
      2      -7.8801      1.00000
      3      -6.4808      1.00000
      4      -4.5914      1.00000
      5      -2.1459      1.00000
      6       0.5540      1.00000
      7       3.6549     -0.00813
      8       5.8480     -0.00000
      9       6.7077     -0.00000
     10       7.0376     -0.00000
     11       7.2132     -0.00000
     12       8.2143     -0.00000
     13       8.7872      0.00000
     14       9.3817      0.00000
     15       9.8038      0.00000
     16       9.9693      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8053      1.00000
      2      -7.8801      1.00000
      3      -6.4808      1.00000
      4      -4.5914      1.00000
      5      -2.1459      1.00000
      6       0.5540      1.00000
      7       3.6549     -0.00813
      8       5.8480     -0.00000
      9       6.7077     -0.00000
     10       7.0377     -0.00000
     11       7.2132     -0.00000
     12       8.2144     -0.00000
     13       8.7879      0.00000
     14       9.3928      0.00000
     15       9.8050      0.00000
     16       9.9695      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8053      1.00000
      2      -7.8801      1.00000
      3      -6.4808      1.00000
      4      -4.5914      1.00000
      5      -2.1459      1.00000
      6       0.5540      1.00000
      7       3.6549     -0.00813
      8       5.8480     -0.00000
      9       6.7077     -0.00000
     10       7.0377     -0.00000
     11       7.2132     -0.00000
     12       8.2143     -0.00000
     13       8.7868      0.00000
     14       9.4073      0.00000
     15       9.8051      0.00000
     16       9.9682      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.8053      1.00000
      2      -7.8801      1.00000
      3      -6.4808      1.00000
      4      -4.5914      1.00000
      5      -2.1459      1.00000
      6       0.5540      1.00000
      7       3.6549     -0.00813
      8       5.8480     -0.00000
      9       6.7077     -0.00000
     10       7.0377     -0.00000
     11       7.2132     -0.00000
     12       8.2144     -0.00000
     13       8.7920      0.00000
     14       9.3894      0.00000
     15       9.8038      0.00000
     16       9.9742      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.8053      1.00000
      2      -7.8801      1.00000
      3      -6.4808      1.00000
      4      -4.5914      1.00000
      5      -2.1459      1.00000
      6       0.5540      1.00000
      7       3.6549     -0.00813
      8       5.8480     -0.00000
      9       6.7077     -0.00000
     10       7.0377     -0.00000
     11       7.2132     -0.00000
     12       8.2143     -0.00000
     13       8.7873      0.00000
     14       9.3808      0.00000
     15       9.7968      0.00000
     16       9.9704      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.8053      1.00000
      2      -7.8801      1.00000
      3      -6.4808      1.00000
      4      -4.5914      1.00000
      5      -2.1459      1.00000
      6       0.5540      1.00000
      7       3.6549     -0.00813
      8       5.8480     -0.00000
      9       6.7077     -0.00000
     10       7.0377     -0.00000
     11       7.2132     -0.00000
     12       8.2143     -0.00000
     13       8.7872      0.00000
     14       9.3919      0.00000
     15       9.8115      0.00000
     16       9.9647      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9956      1.00000
      2      -6.0692      1.00000
      3      -4.6656      1.00000
      4      -2.7752      1.00000
      5      -0.3606      1.00000
      6       1.7986      1.00000
      7       2.4489      1.00000
      8       3.2142      0.67589
      9       4.4215     -0.00000
     10       5.5141     -0.00000
     11       6.1323     -0.00000
     12       7.4653     -0.00000
     13       8.0980     -0.00000
     14       8.4025     -0.00000
     15       8.7109     -0.00000
     16       8.9177      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9956      1.00000
      2      -6.0692      1.00000
      3      -4.6656      1.00000
      4      -2.7752      1.00000
      5      -0.3606      1.00000
      6       1.7986      1.00000
      7       2.4489      1.00000
      8       3.2142      0.67584
      9       4.4215     -0.00000
     10       5.5141     -0.00000
     11       6.1323     -0.00000
     12       7.4653     -0.00000
     13       8.0980     -0.00000
     14       8.4023     -0.00000
     15       8.7114     -0.00000
     16       8.9189      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9956      1.00000
      2      -6.0692      1.00000
      3      -4.6656      1.00000
      4      -2.7752      1.00000
      5      -0.3606      1.00000
      6       1.7986      1.00000
      7       2.4489      1.00000
      8       3.2142      0.67587
      9       4.4215     -0.00000
     10       5.5141     -0.00000
     11       6.1323     -0.00000
     12       7.4653     -0.00000
     13       8.0981     -0.00000
     14       8.4037     -0.00000
     15       8.7107     -0.00000
     16       8.9201      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9956      1.00000
      2      -6.0692      1.00000
      3      -4.6656      1.00000
      4      -2.7752      1.00000
      5      -0.3606      1.00000
      6       1.7986      1.00000
      7       2.4489      1.00000
      8       3.2142      0.67589
      9       4.4215     -0.00000
     10       5.5141     -0.00000
     11       6.1323     -0.00000
     12       7.4653     -0.00000
     13       8.0980     -0.00000
     14       8.4028     -0.00000
     15       8.7104     -0.00000
     16       8.9195      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9956      1.00000
      2      -6.0692      1.00000
      3      -4.6656      1.00000
      4      -2.7752      1.00000
      5      -0.3606      1.00000
      6       1.7986      1.00000
      7       2.4489      1.00000
      8       3.2142      0.67587
      9       4.4215     -0.00000
     10       5.5141     -0.00000
     11       6.1323     -0.00000
     12       7.4653     -0.00000
     13       8.0986     -0.00000
     14       8.4026     -0.00000
     15       8.7099     -0.00000
     16       8.9181      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9956      1.00000
      2      -6.0692      1.00000
      3      -4.6656      1.00000
      4      -2.7752      1.00000
      5      -0.3606      1.00000
      6       1.7986      1.00000
      7       2.4489      1.00000
      8       3.2142      0.67584
      9       4.4215     -0.00000
     10       5.5141     -0.00000
     11       6.1323     -0.00000
     12       7.4653     -0.00000
     13       8.0987     -0.00000
     14       8.4036     -0.00000
     15       8.7119     -0.00000
     16       8.9434      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5729      1.00000
      2      -3.6510      1.00000
      3      -2.2648      1.00000
      4      -1.5539      1.00000
      5      -0.7805      1.00000
      6      -0.3619      1.00000
      7       0.8831      1.00000
      8       2.3093      1.00000
      9       2.8470      1.00683
     10       4.7196     -0.00000
     11       5.0910     -0.00000
     12       6.9046     -0.00000
     13       7.4675     -0.00000
     14       7.7792     -0.00000
     15       8.4208     -0.00000
     16       9.3451      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5729      1.00000
      2      -3.6510      1.00000
      3      -2.2648      1.00000
      4      -1.5539      1.00000
      5      -0.7805      1.00000
      6      -0.3619      1.00000
      7       0.8831      1.00000
      8       2.3093      1.00000
      9       2.8470      1.00683
     10       4.7196     -0.00000
     11       5.0910     -0.00000
     12       6.9047     -0.00000
     13       7.4675     -0.00000
     14       7.7792     -0.00000
     15       8.4207     -0.00000
     16       9.3897      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5729      1.00000
      2      -3.6510      1.00000
      3      -2.2648      1.00000
      4      -1.5539      1.00000
      5      -0.7805      1.00000
      6      -0.3619      1.00000
      7       0.8831      1.00000
      8       2.3093      1.00000
      9       2.8470      1.00683
     10       4.7196     -0.00000
     11       5.0910     -0.00000
     12       6.9046     -0.00000
     13       7.4675     -0.00000
     14       7.7792     -0.00000
     15       8.4211     -0.00000
     16       9.3890      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5729      1.00000
      2      -3.6510      1.00000
      3      -2.2648      1.00000
      4      -1.5539      1.00000
      5      -0.7805      1.00000
      6      -0.3619      1.00000
      7       0.8831      1.00000
      8       2.3093      1.00000
      9       2.8470      1.00683
     10       4.7196     -0.00000
     11       5.0910     -0.00000
     12       6.9046     -0.00000
     13       7.4675     -0.00000
     14       7.7792     -0.00000
     15       8.4210     -0.00000
     16       9.3225      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5729      1.00000
      2      -3.6510      1.00000
      3      -2.2648      1.00000
      4      -1.5539      1.00000
      5      -0.7805      1.00000
      6      -0.3619      1.00000
      7       0.8831      1.00000
      8       2.3093      1.00000
      9       2.8470      1.00683
     10       4.7196     -0.00000
     11       5.0910     -0.00000
     12       6.9046     -0.00000
     13       7.4675     -0.00000
     14       7.7792     -0.00000
     15       8.4210     -0.00000
     16       9.3203      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5729      1.00000
      2      -3.6510      1.00000
      3      -2.2648      1.00000
      4      -1.5539      1.00000
      5      -0.7805      1.00000
      6      -0.3619      1.00000
      7       0.8831      1.00000
      8       2.3093      1.00000
      9       2.8470      1.00683
     10       4.7196     -0.00000
     11       5.0910     -0.00000
     12       6.9047     -0.00000
     13       7.4675     -0.00000
     14       7.7792     -0.00000
     15       8.4220     -0.00000
     16       9.3628      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2970      1.00000
      2      -6.3708      1.00000
      3      -4.9681      1.00000
      4      -3.0752      1.00000
      5      -0.6367      1.00000
      6       1.9724      1.00000
      7       4.2556     -0.00000
      8       4.6600     -0.00000
      9       5.2899     -0.00000
     10       5.5521     -0.00000
     11       6.0947     -0.00000
     12       6.5815     -0.00000
     13       7.1166     -0.00000
     14       7.8600     -0.00000
     15       8.4207     -0.00000
     16       8.8701      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2970      1.00000
      2      -6.3708      1.00000
      3      -4.9681      1.00000
      4      -3.0752      1.00000
      5      -0.6367      1.00000
      6       1.9724      1.00000
      7       4.2556     -0.00000
      8       4.6600     -0.00000
      9       5.2899     -0.00000
     10       5.5521     -0.00000
     11       6.0947     -0.00000
     12       6.5815     -0.00000
     13       7.1167     -0.00000
     14       7.8552     -0.00000
     15       8.4192     -0.00000
     16       8.7505      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2970      1.00000
      2      -6.3708      1.00000
      3      -4.9681      1.00000
      4      -3.0752      1.00000
      5      -0.6367      1.00000
      6       1.9724      1.00000
      7       4.2556     -0.00000
      8       4.6600     -0.00000
      9       5.2899     -0.00000
     10       5.5521     -0.00000
     11       6.0947     -0.00000
     12       6.5815     -0.00000
     13       7.1167     -0.00000
     14       7.8576     -0.00000
     15       8.4185     -0.00000
     16       8.9015      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1762      1.00000
      2      -4.2522      1.00000
      3      -2.8556      1.00000
      4      -0.9949      1.00000
      5       0.7538      1.00000
      6       1.2124      1.00000
      7       2.0501      1.00000
      8       3.2190      0.65646
      9       3.6965     -0.00402
     10       4.2613     -0.00000
     11       4.6954     -0.00000
     12       5.1637     -0.00000
     13       6.2264     -0.00000
     14       7.2799     -0.00000
     15       7.6094     -0.00000
     16       7.9757     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1762      1.00000
      2      -4.2522      1.00000
      3      -2.8556      1.00000
      4      -0.9949      1.00000
      5       0.7538      1.00000
      6       1.2124      1.00000
      7       2.0501      1.00000
      8       3.2190      0.65643
      9       3.6965     -0.00402
     10       4.2613     -0.00000
     11       4.6954     -0.00000
     12       5.1637     -0.00000
     13       6.2264     -0.00000
     14       7.2799     -0.00000
     15       7.6099     -0.00000
     16       7.9762     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1762      1.00000
      2      -4.2522      1.00000
      3      -2.8556      1.00000
      4      -0.9949      1.00000
      5       0.7538      1.00000
      6       1.2124      1.00000
      7       2.0501      1.00000
      8       3.2190      0.65644
      9       3.6965     -0.00402
     10       4.2613     -0.00000
     11       4.6954     -0.00000
     12       5.1637     -0.00000
     13       6.2264     -0.00000
     14       7.2799     -0.00000
     15       7.6094     -0.00000
     16       7.9757     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1762      1.00000
      2      -4.2522      1.00000
      3      -2.8556      1.00000
      4      -0.9949      1.00000
      5       0.7538      1.00000
      6       1.2124      1.00000
      7       2.0501      1.00000
      8       3.2190      0.65646
      9       3.6965     -0.00402
     10       4.2613     -0.00000
     11       4.6954     -0.00000
     12       5.1637     -0.00000
     13       6.2264     -0.00000
     14       7.2800     -0.00000
     15       7.6093     -0.00000
     16       7.9759     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1762      1.00000
      2      -4.2522      1.00000
      3      -2.8556      1.00000
      4      -0.9949      1.00000
      5       0.7538      1.00000
      6       1.2124      1.00000
      7       2.0501      1.00000
      8       3.2190      0.65644
      9       3.6965     -0.00402
     10       4.2613     -0.00000
     11       4.6954     -0.00000
     12       5.1637     -0.00000
     13       6.2264     -0.00000
     14       7.2799     -0.00000
     15       7.6093     -0.00000
     16       7.9756     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1762      1.00000
      2      -4.2522      1.00000
      3      -2.8556      1.00000
      4      -0.9949      1.00000
      5       0.7538      1.00000
      6       1.2124      1.00000
      7       2.0501      1.00000
      8       3.2190      0.65644
      9       3.6965     -0.00402
     10       4.2613     -0.00000
     11       4.6954     -0.00000
     12       5.1637     -0.00000
     13       6.2264     -0.00000
     14       7.2800     -0.00000
     15       7.6093     -0.00000
     16       7.9759     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4648      1.00000
      2      -2.4269      1.00000
      3      -1.5495      1.00000
      4      -1.5370      1.00000
      5      -0.4161      1.00000
      6      -0.0094      1.00000
      7       1.5192      1.00000
      8       2.2102      1.00000
      9       3.3394      0.18303
     10       3.6823     -0.00517
     11       4.4266     -0.00000
     12       5.1200     -0.00000
     13       6.0743     -0.00000
     14       6.6788     -0.00000
     15       6.9384     -0.00000
     16       7.6647     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4648      1.00000
      2      -2.4269      1.00000
      3      -1.5495      1.00000
      4      -1.5370      1.00000
      5      -0.4161      1.00000
      6      -0.0094      1.00000
      7       1.5192      1.00000
      8       2.2102      1.00000
      9       3.3394      0.18303
     10       3.6823     -0.00517
     11       4.4266     -0.00000
     12       5.1200     -0.00000
     13       6.0743     -0.00000
     14       6.6788     -0.00000
     15       6.9384     -0.00000
     16       7.6652     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4648      1.00000
      2      -2.4269      1.00000
      3      -1.5495      1.00000
      4      -1.5370      1.00000
      5      -0.4161      1.00000
      6      -0.0094      1.00000
      7       1.5192      1.00000
      8       2.2102      1.00000
      9       3.3394      0.18303
     10       3.6823     -0.00517
     11       4.4266     -0.00000
     12       5.1200     -0.00000
     13       6.0743     -0.00000
     14       6.6788     -0.00000
     15       6.9384     -0.00000
     16       7.6645     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7429      1.00000
      2      -1.8352      1.00000
      3      -0.4935      1.00000
      4       0.2344      1.00000
      5       0.2855      1.00000
      6       0.8997      1.00000
      7       1.0940      1.00000
      8       1.3932      1.00000
      9       2.5373      1.00000
     10       2.5513      1.00000
     11       4.4376     -0.00000
     12       4.4497     -0.00000
     13       5.0703     -0.00000
     14       6.4664     -0.00000
     15       6.9851     -0.00000
     16       7.0079     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7429      1.00000
      2      -1.8352      1.00000
      3      -0.4935      1.00000
      4       0.2344      1.00000
      5       0.2855      1.00000
      6       0.8997      1.00000
      7       1.0940      1.00000
      8       1.3932      1.00000
      9       2.5373      1.00000
     10       2.5513      1.00000
     11       4.4376     -0.00000
     12       4.4497     -0.00000
     13       5.0703     -0.00000
     14       6.4664     -0.00000
     15       6.9850     -0.00000
     16       7.0079     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7429      1.00000
      2      -1.8352      1.00000
      3      -0.4935      1.00000
      4       0.2344      1.00000
      5       0.2855      1.00000
      6       0.8997      1.00000
      7       1.0940      1.00000
      8       1.3932      1.00000
      9       2.5373      1.00000
     10       2.5513      1.00000
     11       4.4376     -0.00000
     12       4.4497     -0.00000
     13       5.0703     -0.00000
     14       6.4664     -0.00000
     15       6.9850     -0.00000
     16       7.0079     -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  15.759  -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  13.763   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  15.759  -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
117.559 -62.780   0.000  -0.029  -0.000  -0.000  -0.030   0.000
-62.780  33.527  -0.000   0.006   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   0.006   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    200.6195: real time    202.0352
    FORNL :  cpu time      0.4515: real time      0.4563
    FORCOR:  cpu time      1.9672: real time      1.9777
    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
 -----------------------------------------------------------------------------------------------
   -.696E-05 -.381E-05 0.183E+03   0.436E-13 0.276E-13 -.181E+03   0.717E-05 0.461E-05 -.131E+01
   -.226E-06 -.281E-05 0.909E+02   -.276E-14 0.212E-14 -.910E+02   0.782E-06 0.444E-05 0.159E+00
   -.305E-05 -.491E-05 -.335E+00   -.138E-12 -.820E-13 0.335E+00   0.293E-05 0.498E-05 -.242E-02
   0.489E-05 -.118E-04 -.916E+02   0.134E-12 0.794E-13 0.917E+02   -.680E-05 0.111E-04 -.419E-02
   -.242E-05 -.466E-05 -.181E+03   -.456E-13 -.240E-13 0.180E+03   0.362E-05 0.791E-05 0.117E+01
 -----------------------------------------------------------------------------------------------
   -.894E-05 -.301E-04 -.200E-01   -.971E-14 0.313E-14 -.568E-13   0.771E-05 0.330E-04 0.151E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000000     -0.130113
      0.00000      0.00000      2.33311         0.000000      0.000001      0.049059
      1.42873      0.82488      4.66621        -0.000000     -0.000001     -0.001322
      2.85746      1.64976      6.99776        -0.000001     -0.000001      0.040884
      0.00000      0.00000      9.36181         0.000001      0.000002      0.041493
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000004     -0.004552


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89645239 eV

  energy  without entropy=      -13.88765955  energy(sigma->0) =      -13.89352144
 
 d Force = 0.4526781E-03[ 0.382E-03, 0.523E-03]  d Energy = 0.4767709E-03-0.241E-04
 d Force = 0.1506558E+01[ 0.151E+01, 0.151E+01]  d Ewald  = 0.1506558E+01-0.795E-07


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


    POTLOK:  cpu time      1.9575: real time      1.9681


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.164E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.9124
 eigenvalue spectrum of G is  5.9124


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


    WAVPRE:  cpu time      0.0059: real time      0.0546
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0616: real time      0.0619
    POTLOK:  cpu time      1.9546: real time      1.9657
    EDDIAG:  cpu time    274.5333: real time    276.7315
    CHARGE:  cpu time      0.2025: real time      0.2041
 writing wavefunctions
     LOOP+:  cpu time   3258.1493: real time   3285.1687


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


    POTLOK:  cpu time      0.7235: real time      0.7290
    SETDIJ:  cpu time      1.2438: real time      1.2491
    TRIAL :  cpu time    275.4122: real time    277.6610
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2023: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time    277.5919: real time    279.8542

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1193425E-02  (-0.8324496E-03)
 number of electron      15.0000000 magnetization      -0.0000051
 augmentation part       -0.0023956 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.37851568
  -Hartree energ DENC   =      -697.75650219
  -exchange      EXHF   =        33.25360933
  -V(xc)+E(xc)   XCENC  =       -83.55000053
  PAW double counting   =    102800.63891391  -102699.68483263
  entropy T*S    EENTRO =        -0.00896546
  eigenvalues    EBANDS =       -34.74740973
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89525056 eV

  energy without entropy =      -13.88628509  energy(sigma->0) =      -13.89226207
  exchange ACFDT corr.  =        -0.00934838  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7291
    SETDIJ:  cpu time      1.2454: real time      1.2504
    TRIAL :  cpu time    276.3745: real time    278.6307
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2027: real time      0.2044
    --------------------------------------------
      LOOP:  cpu time    278.5497: real time    280.8185

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6881427E-03  (-0.7012421E-03)
 number of electron      15.0000000 magnetization      -0.0000052
 augmentation part       -0.0023943 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.37851568
  -Hartree energ DENC   =      -697.55758934
  -exchange      EXHF   =        33.25173651
  -V(xc)+E(xc)   XCENC  =       -83.55064879
  PAW double counting   =    102796.58015390  -102695.62601705
  entropy T*S    EENTRO =        -0.00901101
  eigenvalues    EBANDS =       -34.94450840
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89593870 eV

  energy without entropy =      -13.88692769  energy(sigma->0) =      -13.89293503
  exchange ACFDT corr.  =        -0.00954444  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7288
    SETDIJ:  cpu time      1.2442: real time      1.2492
    TRIAL :  cpu time    276.0487: real time    278.3117
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2031: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time    278.2224: real time    280.4979

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5178569E-03  (-0.3482248E-03)
 number of electron      15.0000000 magnetization      -0.0000053
 augmentation part       -0.0023974 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.37851568
  -Hartree energ DENC   =      -697.40566121
  -exchange      EXHF   =        33.24987191
  -V(xc)+E(xc)   XCENC  =       -83.55128967
  PAW double counting   =    102793.21908716  -102692.26495595
  entropy T*S    EENTRO =        -0.00904100
  eigenvalues    EBANDS =       -35.09439771
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89645656 eV

  energy without entropy =      -13.88741556  energy(sigma->0) =      -13.89344289
  exchange ACFDT corr.  =        -0.00941495  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7228: real time      0.7286
    SETDIJ:  cpu time      1.2417: real time      1.2466
    TRIAL :  cpu time    274.8029: real time    277.0593
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2028: real time      0.2044
    --------------------------------------------
      LOOP:  cpu time    276.9737: real time    279.2425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2518462E-03  (-0.1806711E-03)
 number of electron      15.0000000 magnetization      -0.0000053
 augmentation part       -0.0024028 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.37851568
  -Hartree energ DENC   =      -697.37466462
  -exchange      EXHF   =        33.24898847
  -V(xc)+E(xc)   XCENC  =       -83.55159727
  PAW double counting   =    102793.25994980  -102692.30585577
  entropy T*S    EENTRO =        -0.00904713
  eigenvalues    EBANDS =       -35.12438793
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89670840 eV

  energy without entropy =      -13.88766127  energy(sigma->0) =      -13.89369269
  exchange ACFDT corr.  =        -0.00943716  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7287
    SETDIJ:  cpu time      1.2411: real time      1.2464
    TRIAL :  cpu time    275.0522: real time    277.3059
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2026: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    277.2226: real time    279.4887

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1359042E-03  (-0.9967653E-04)
 number of electron      15.0000000 magnetization      -0.0000052
 augmentation part       -0.0024067 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.37851568
  -Hartree energ DENC   =      -697.40080016
  -exchange      EXHF   =        33.24895023
  -V(xc)+E(xc)   XCENC  =       -83.55162178
  PAW double counting   =    102798.94336336  -102697.98938698
  entropy T*S    EENTRO =        -0.00903874
  eigenvalues    EBANDS =       -35.09820177
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89684431 eV

  energy without entropy =      -13.88780556  energy(sigma->0) =      -13.89383139
  exchange ACFDT corr.  =        -0.00943703  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7229: real time      0.7288
    SETDIJ:  cpu time      1.2437: real time      1.2487
    TRIAL :  cpu time    275.8812: real time    278.1390
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2027: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    278.0540: real time    280.3243

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7399193E-04  (-0.4766457E-04)
 number of electron      15.0000000 magnetization      -0.0000052
 augmentation part       -0.0024069 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.37851568
  -Hartree energ DENC   =      -697.42723589
  -exchange      EXHF   =        33.24926593
  -V(xc)+E(xc)   XCENC  =       -83.55152086
  PAW double counting   =    102809.64519512  -102708.69128558
  entropy T*S    EENTRO =        -0.00902997
  eigenvalues    EBANDS =       -35.07219821
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89691830 eV

  energy without entropy =      -13.88788833  energy(sigma->0) =      -13.89390831
  exchange ACFDT corr.  =        -0.00942417  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7229: real time      0.7283
    SETDIJ:  cpu time      1.2432: real time      1.2488
    TRIAL :  cpu time    275.2867: real time    277.5418
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2031: real time      0.2048
    --------------------------------------------
      LOOP:  cpu time    277.4594: real time    279.7271

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3522250E-04  (-0.2495045E-04)
 number of electron      15.0000000 magnetization      -0.0000052
 augmentation part       -0.0024040 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.37851568
  -Hartree energ DENC   =      -697.44611606
  -exchange      EXHF   =        33.24959424
  -V(xc)+E(xc)   XCENC  =       -83.55141034
  PAW double counting   =    102822.87398569  -102721.92011682
  entropy T*S    EENTRO =        -0.00902782
  eigenvalues    EBANDS =       -35.05376020
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89695352 eV

  energy without entropy =      -13.88792570  energy(sigma->0) =      -13.89394425
  exchange ACFDT corr.  =        -0.00941289  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7283
    SETDIJ:  cpu time      1.2417: real time      1.2472
    TRIAL :  cpu time    275.6602: real time    277.9195
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2029: real time      0.2044
    --------------------------------------------
      LOOP:  cpu time    277.8310: real time    280.1027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1972783E-04  (-0.1654272E-04)
 number of electron      15.0000000 magnetization      -0.0000051
 augmentation part       -0.0023994 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.37851568
  -Hartree energ DENC   =      -697.46157725
  -exchange      EXHF   =        33.24979489
  -V(xc)+E(xc)   XCENC  =       -83.55134093
  PAW double counting   =    102835.94074275  -102734.98690707
  entropy T*S    EENTRO =        -0.00903106
  eigenvalues    EBANDS =       -35.03855775
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89697325 eV

  energy without entropy =      -13.88794219  energy(sigma->0) =      -13.89396290
  exchange ACFDT corr.  =        -0.00940970  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7289
    SETDIJ:  cpu time      1.2441: real time      1.2491
    TRIAL :  cpu time    275.4480: real time    277.7066
    CORREC:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.2023: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time    277.6207: real time    279.8918

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1353715E-04  (-0.1068824E-04)
 number of electron      15.0000000 magnetization      -0.0000051
 augmentation part       -0.0023941 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.37851568
  -Hartree energ DENC   =      -697.46784878
  -exchange      EXHF   =        33.24983163
  -V(xc)+E(xc)   XCENC  =       -83.55132856
  PAW double counting   =    102847.70605425  -102746.75219456
  entropy T*S    EENTRO =        -0.00903562
  eigenvalues    EBANDS =       -35.03236964
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89698679 eV

  energy without entropy =      -13.88795117  energy(sigma->0) =      -13.89397491
  exchange ACFDT corr.  =        -0.00941233  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7291
    SETDIJ:  cpu time      1.2403: real time      1.2451
    TRIAL :  cpu time    275.7277: real time    277.9694
    CORREC:  cpu time      0.0029: real time      0.0029
    EDDIAG:  cpu time    275.0310: real time    277.2311
    CHARGE:  cpu time      0.2026: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time    552.9293: real time    557.3834

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8537783E-05  (-0.5986267E-05)
 number of electron      15.0000000 magnetization      -0.0000051
 augmentation part       -0.0023890 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.37851568
  -Hartree energ DENC   =      -697.46170379
  -exchange      EXHF   =        33.24965188
  -V(xc)+E(xc)   XCENC  =       -83.55135659
  PAW double counting   =    102858.38681668  -102757.43295891
  entropy T*S    EENTRO =        -0.00903923
  eigenvalues    EBANDS =       -35.03841024
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89699532 eV

  energy without entropy =      -13.88795609  energy(sigma->0) =      -13.89398225
  exchange ACFDT corr.  =        -0.00941597  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0548


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7563       2 -69.7989       3 -69.8803       4 -69.7905       5 -69.7575
 
 
 
 E-fermi :   3.2618     XC(G=0):  -5.1190     alpha+bet : -8.9779

 Fermi energy:         3.2617502400

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9018      1.00000
      2      -9.9792      1.00000
      3      -8.5910      1.00000
      4      -6.7208      1.00000
      5      -4.3179      1.00000
      6      -1.5558      1.00000
      7       1.6361      1.00000
      8       4.6407     -0.00000
      9       5.3920     -0.00000
     10       7.9218     -0.00000
     11       7.9907     -0.00000
     12      11.8903      0.00000
     13      12.1888      0.00000
     14      16.0626      0.00000
     15      16.2622      0.00000
     16      16.5210      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6014      1.00000
      2      -9.6784      1.00000
      3      -8.2889      1.00000
      4      -6.4162      1.00000
      5      -4.0063      1.00000
      6      -1.2515      1.00000
      7       1.9449      1.00000
      8       4.9041     -0.00000
      9       5.6432     -0.00000
     10       8.1628     -0.00000
     11       8.2275     -0.00000
     12      12.0212      0.00000
     13      12.2873      0.00000
     14      12.4768      0.00000
     15      13.2458      0.00000
     16      14.0578      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6014      1.00000
      2      -9.6784      1.00000
      3      -8.2889      1.00000
      4      -6.4162      1.00000
      5      -4.0063      1.00000
      6      -1.2515      1.00000
      7       1.9449      1.00000
      8       4.9041     -0.00000
      9       5.6432     -0.00000
     10       8.1628     -0.00000
     11       8.2275     -0.00000
     12      12.0212      0.00000
     13      12.2873      0.00000
     14      12.4768      0.00000
     15      13.2472      0.00000
     16      14.0116      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6014      1.00000
      2      -9.6784      1.00000
      3      -8.2889      1.00000
      4      -6.4162      1.00000
      5      -4.0063      1.00000
      6      -1.2515      1.00000
      7       1.9449      1.00000
      8       4.9041     -0.00000
      9       5.6432     -0.00000
     10       8.1628     -0.00000
     11       8.2275     -0.00000
     12      12.0212      0.00000
     13      12.2873      0.00000
     14      12.4768      0.00000
     15      13.2461      0.00000
     16      14.0752      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6997      1.00000
      2      -8.7757      1.00000
      3      -7.3824      1.00000
      4      -5.5026      1.00000
      5      -3.0748      1.00000
      6      -0.3425      1.00000
      7       2.8365      1.00522
      8       5.6426     -0.00000
      9       6.3805     -0.00000
     10       7.9962     -0.00000
     11       8.7498      0.00000
     12       8.9122      0.00000
     13       9.3303      0.00000
     14      10.0706      0.00000
     15      11.5911      0.00000
     16      12.6084      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6997      1.00000
      2      -8.7757      1.00000
      3      -7.3824      1.00000
      4      -5.5026      1.00000
      5      -3.0748      1.00000
      6      -0.3425      1.00000
      7       2.8365      1.00522
      8       5.6426     -0.00000
      9       6.3805     -0.00000
     10       7.9962     -0.00000
     11       8.7498      0.00000
     12       8.9122      0.00000
     13       9.3303      0.00000
     14      10.0706      0.00000
     15      11.5902      0.00000
     16      12.6729      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6997      1.00000
      2      -8.7757      1.00000
      3      -7.3824      1.00000
      4      -5.5026      1.00000
      5      -3.0748      1.00000
      6      -0.3425      1.00000
      7       2.8365      1.00522
      8       5.6426     -0.00000
      9       6.3805     -0.00000
     10       7.9962     -0.00000
     11       8.7498      0.00000
     12       8.9122      0.00000
     13       9.3303      0.00000
     14      10.0706      0.00000
     15      11.5926      0.00000
     16      12.7586      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1948      1.00000
      2      -7.2691      1.00000
      3      -5.8701      1.00000
      4      -3.9826      1.00000
      5      -1.5426      1.00000
      6       1.1235      1.00000
      7       3.5564     -0.02889
      8       4.4275     -0.00000
      9       5.0222     -0.00000
     10       6.0784     -0.00000
     11       7.1002     -0.00000
     12       7.6688     -0.00000
     13       7.8381     -0.00000
     14       9.7693      0.00000
     15      10.1282      0.00000
     16      10.3739      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1948      1.00000
      2      -7.2691      1.00000
      3      -5.8701      1.00000
      4      -3.9826      1.00000
      5      -1.5426      1.00000
      6       1.1235      1.00000
      7       3.5564     -0.02888
      8       4.4275     -0.00000
      9       5.0222     -0.00000
     10       6.0784     -0.00000
     11       7.1002     -0.00000
     12       7.6688     -0.00000
     13       7.8381     -0.00000
     14       9.7694      0.00000
     15      10.1282      0.00000
     16      10.3745      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1948      1.00000
      2      -7.2691      1.00000
      3      -5.8701      1.00000
      4      -3.9826      1.00000
      5      -1.5426      1.00000
      6       1.1235      1.00000
      7       3.5564     -0.02889
      8       4.4275     -0.00000
      9       5.0222     -0.00000
     10       6.0784     -0.00000
     11       7.1002     -0.00000
     12       7.6688     -0.00000
     13       7.8381     -0.00000
     14       9.7694      0.00000
     15      10.1282      0.00000
     16      10.3740      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0809      1.00000
      2      -5.1547      1.00000
      3      -3.7543      1.00000
      4      -1.8859      1.00000
      5      -0.1343      1.00000
      6       0.3501      1.00000
      7       1.2061      1.00000
      8       2.4619      1.00000
      9       3.4011      0.04113
     10       4.2177     -0.00000
     11       6.2492     -0.00000
     12       6.5858     -0.00000
     13       8.6137     -0.00000
     14       9.0337      0.00000
     15       9.4011      0.00000
     16      10.7198      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0809      1.00000
      2      -5.1547      1.00000
      3      -3.7543      1.00000
      4      -1.8859      1.00000
      5      -0.1343      1.00000
      6       0.3501      1.00000
      7       1.2061      1.00000
      8       2.4619      1.00000
      9       3.4011      0.04113
     10       4.2177     -0.00000
     11       6.2492     -0.00000
     12       6.5858     -0.00000
     13       8.6137     -0.00000
     14       9.0338      0.00000
     15       9.4011      0.00000
     16      10.7609      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0809      1.00000
      2      -5.1547      1.00000
      3      -3.7543      1.00000
      4      -1.8859      1.00000
      5      -0.1343      1.00000
      6       0.3501      1.00000
      7       1.2061      1.00000
      8       2.4619      1.00000
      9       3.4011      0.04112
     10       4.2177     -0.00000
     11       6.2492     -0.00000
     12       6.5858     -0.00000
     13       8.6137     -0.00000
     14       9.0337      0.00000
     15       9.4011      0.00000
     16      10.6314      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3721      1.00000
      2      -3.3385      1.00000
      3      -2.4510      1.00000
      4      -2.4371      1.00000
      5      -1.2931      1.00000
      6      -0.8863      1.00000
      7       0.6627      1.00000
      8       1.3750      1.00000
      9       3.4030      0.03772
     10       3.5114     -0.03537
     11       5.7082     -0.00000
     12       6.0400     -0.00000
     13       8.4067     -0.00000
     14       8.8755      0.00000
     15      10.5424      0.00000
     16      11.3036      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3721      1.00000
      2      -3.3385      1.00000
      3      -2.4510      1.00000
      4      -2.4372      1.00000
      5      -1.2931      1.00000
      6      -0.8863      1.00000
      7       0.6627      1.00000
      8       1.3750      1.00000
      9       3.4030      0.03771
     10       3.5114     -0.03537
     11       5.7082     -0.00000
     12       6.0400     -0.00000
     13       8.4067     -0.00000
     14       8.8753      0.00000
     15      10.2767      0.00000
     16      10.5914      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3721      1.00000
      2      -3.3385      1.00000
      3      -2.4510      1.00000
      4      -2.4372      1.00000
      5      -1.2931      1.00000
      6      -0.8863      1.00000
      7       0.6627      1.00000
      8       1.3750      1.00000
      9       3.4030      0.03771
     10       3.5114     -0.03537
     11       5.7082     -0.00000
     12       6.0400     -0.00000
     13       8.4067     -0.00000
     14       8.8753      0.00000
     15      10.3749      0.00000
     16      10.5894      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0003      1.00000
      2      -9.0767      1.00000
      3      -7.6846      1.00000
      4      -5.8071      1.00000
      5      -3.3847      1.00000
      6      -0.6446      1.00000
      7       2.5470      1.00000
      8       5.4149     -0.00000
      9       6.1409     -0.00000
     10       8.6098     -0.00000
     11       8.6353     -0.00000
     12      10.4747      0.00000
     13      10.5260      0.00000
     14      11.0186      0.00000
     15      11.1842      0.00000
     16      12.0520      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0003      1.00000
      2      -9.0767      1.00000
      3      -7.6846      1.00000
      4      -5.8071      1.00000
      5      -3.3847      1.00000
      6      -0.6446      1.00000
      7       2.5470      1.00000
      8       5.4149     -0.00000
      9       6.1409     -0.00000
     10       8.6098     -0.00000
     11       8.6353     -0.00000
     12      10.4747      0.00000
     13      10.5262      0.00000
     14      11.0219      0.00000
     15      11.1783      0.00000
     16      12.1202      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0003      1.00000
      2      -9.0767      1.00000
      3      -7.6846      1.00000
      4      -5.8071      1.00000
      5      -3.3847      1.00000
      6      -0.6446      1.00000
      7       2.5470      1.00000
      8       5.4149     -0.00000
      9       6.1409     -0.00000
     10       8.6098     -0.00000
     11       8.6353     -0.00000
     12      10.4747      0.00000
     13      10.5258      0.00000
     14      11.0185      0.00000
     15      11.1802      0.00000
     16      12.0614      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7970      1.00000
      2      -7.8720      1.00000
      3      -6.4753      1.00000
      4      -4.5899      1.00000
      5      -2.1506      1.00000
      6       0.5536      1.00000
      7       3.6497     -0.00966
      8       5.8511     -0.00000
      9       6.7066     -0.00000
     10       7.0434     -0.00000
     11       7.2112     -0.00000
     12       8.2196     -0.00000
     13       8.7931      0.00000
     14       9.3963      0.00000
     15       9.8010      0.00000
     16       9.9729      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7970      1.00000
      2      -7.8720      1.00000
      3      -6.4753      1.00000
      4      -4.5899      1.00000
      5      -2.1506      1.00000
      6       0.5536      1.00000
      7       3.6497     -0.00966
      8       5.8511     -0.00000
      9       6.7066     -0.00000
     10       7.0434     -0.00000
     11       7.2112     -0.00000
     12       8.2196     -0.00000
     13       8.7932      0.00000
     14       9.3920      0.00000
     15       9.7941      0.00000
     16       9.9708      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7970      1.00000
      2      -7.8720      1.00000
      3      -6.4753      1.00000
      4      -4.5899      1.00000
      5      -2.1506      1.00000
      6       0.5536      1.00000
      7       3.6497     -0.00966
      8       5.8511     -0.00000
      9       6.7066     -0.00000
     10       7.0434     -0.00000
     11       7.2112     -0.00000
     12       8.2196     -0.00000
     13       8.7950      0.00000
     14       9.4068      0.00000
     15       9.8006      0.00000
     16       9.9536      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7970      1.00000
      2      -7.8720      1.00000
      3      -6.4753      1.00000
      4      -4.5899      1.00000
      5      -2.1506      1.00000
      6       0.5536      1.00000
      7       3.6497     -0.00966
      8       5.8511     -0.00000
      9       6.7066     -0.00000
     10       7.0434     -0.00000
     11       7.2112     -0.00000
     12       8.2196     -0.00000
     13       8.7932      0.00000
     14       9.3880      0.00000
     15       9.7974      0.00000
     16       9.9724      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7970      1.00000
      2      -7.8720      1.00000
      3      -6.4753      1.00000
      4      -4.5899      1.00000
      5      -2.1506      1.00000
      6       0.5536      1.00000
      7       3.6497     -0.00966
      8       5.8511     -0.00000
      9       6.7066     -0.00000
     10       7.0434     -0.00000
     11       7.2112     -0.00000
     12       8.2196     -0.00000
     13       8.7931      0.00000
     14       9.3848      0.00000
     15       9.8035      0.00000
     16       9.9552      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7970      1.00000
      2      -7.8720      1.00000
      3      -6.4753      1.00000
      4      -4.5899      1.00000
      5      -2.1506      1.00000
      6       0.5536      1.00000
      7       3.6497     -0.00966
      8       5.8511     -0.00000
      9       6.7066     -0.00000
     10       7.0434     -0.00000
     11       7.2112     -0.00000
     12       8.2196     -0.00000
     13       8.7932      0.00000
     14       9.3853      0.00000
     15       9.7983      0.00000
     16       9.9192      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9873      1.00000
      2      -6.0610      1.00000
      3      -4.6599      1.00000
      4      -2.7736      1.00000
      5      -0.3649      1.00000
      6       1.8043      1.00000
      7       2.4527      1.00000
      8       3.2203      0.67227
      9       4.4267     -0.00000
     10       5.5085     -0.00000
     11       6.1338     -0.00000
     12       7.4689     -0.00000
     13       8.0976     -0.00000
     14       8.3993     -0.00000
     15       8.7088     -0.00000
     16       8.9201      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9873      1.00000
      2      -6.0610      1.00000
      3      -4.6599      1.00000
      4      -2.7736      1.00000
      5      -0.3649      1.00000
      6       1.8043      1.00000
      7       2.4527      1.00000
      8       3.2203      0.67229
      9       4.4267     -0.00000
     10       5.5085     -0.00000
     11       6.1338     -0.00000
     12       7.4689     -0.00000
     13       8.0976     -0.00000
     14       8.3999     -0.00000
     15       8.7086     -0.00000
     16       8.9200      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9873      1.00000
      2      -6.0610      1.00000
      3      -4.6599      1.00000
      4      -2.7736      1.00000
      5      -0.3649      1.00000
      6       1.8043      1.00000
      7       2.4527      1.00000
      8       3.2203      0.67227
      9       4.4267     -0.00000
     10       5.5085     -0.00000
     11       6.1338     -0.00000
     12       7.4690     -0.00000
     13       8.0982     -0.00000
     14       8.3998     -0.00000
     15       8.7107     -0.00000
     16       8.9809      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9873      1.00000
      2      -6.0610      1.00000
      3      -4.6599      1.00000
      4      -2.7736      1.00000
      5      -0.3649      1.00000
      6       1.8043      1.00000
      7       2.4527      1.00000
      8       3.2203      0.67227
      9       4.4267     -0.00000
     10       5.5085     -0.00000
     11       6.1338     -0.00000
     12       7.4689     -0.00000
     13       8.0976     -0.00000
     14       8.3994     -0.00000
     15       8.7081     -0.00000
     16       8.9200      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9873      1.00000
      2      -6.0610      1.00000
      3      -4.6599      1.00000
      4      -2.7736      1.00000
      5      -0.3649      1.00000
      6       1.8043      1.00000
      7       2.4527      1.00000
      8       3.2203      0.67227
      9       4.4267     -0.00000
     10       5.5085     -0.00000
     11       6.1338     -0.00000
     12       7.4689     -0.00000
     13       8.0976     -0.00000
     14       8.3994     -0.00000
     15       8.7080     -0.00000
     16       8.9199      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9873      1.00000
      2      -6.0610      1.00000
      3      -4.6599      1.00000
      4      -2.7736      1.00000
      5      -0.3649      1.00000
      6       1.8043      1.00000
      7       2.4527      1.00000
      8       3.2203      0.67229
      9       4.4267     -0.00000
     10       5.5085     -0.00000
     11       6.1338     -0.00000
     12       7.4689     -0.00000
     13       8.0976     -0.00000
     14       8.3995     -0.00000
     15       8.7080     -0.00000
     16       8.9222      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5645      1.00000
      2      -3.6426      1.00000
      3      -2.2590      1.00000
      4      -1.5455      1.00000
      5      -0.7734      1.00000
      6      -0.3583      1.00000
      7       0.8874      1.00000
      8       2.3059      1.00000
      9       2.8473      1.00627
     10       4.7192     -0.00000
     11       5.0870     -0.00000
     12       6.9094     -0.00000
     13       7.4674     -0.00000
     14       7.7789     -0.00000
     15       8.4224     -0.00000
     16       9.3381      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5645      1.00000
      2      -3.6426      1.00000
      3      -2.2590      1.00000
      4      -1.5455      1.00000
      5      -0.7734      1.00000
      6      -0.3583      1.00000
      7       0.8874      1.00000
      8       2.3059      1.00000
      9       2.8473      1.00627
     10       4.7192     -0.00000
     11       5.0870     -0.00000
     12       6.9094     -0.00000
     13       7.4674     -0.00000
     14       7.7789     -0.00000
     15       8.4224     -0.00000
     16       9.3629      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5645      1.00000
      2      -3.6426      1.00000
      3      -2.2590      1.00000
      4      -1.5455      1.00000
      5      -0.7734      1.00000
      6      -0.3583      1.00000
      7       0.8874      1.00000
      8       2.3059      1.00000
      9       2.8473      1.00627
     10       4.7192     -0.00000
     11       5.0870     -0.00000
     12       6.9094     -0.00000
     13       7.4674     -0.00000
     14       7.7789     -0.00000
     15       8.4245     -0.00000
     16       9.3519      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5645      1.00000
      2      -3.6426      1.00000
      3      -2.2590      1.00000
      4      -1.5455      1.00000
      5      -0.7734      1.00000
      6      -0.3583      1.00000
      7       0.8874      1.00000
      8       2.3059      1.00000
      9       2.8473      1.00627
     10       4.7192     -0.00000
     11       5.0870     -0.00000
     12       6.9094     -0.00000
     13       7.4674     -0.00000
     14       7.7789     -0.00000
     15       8.4224     -0.00000
     16       9.4496      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5645      1.00000
      2      -3.6426      1.00000
      3      -2.2590      1.00000
      4      -1.5455      1.00000
      5      -0.7734      1.00000
      6      -0.3583      1.00000
      7       0.8874      1.00000
      8       2.3059      1.00000
      9       2.8473      1.00627
     10       4.7192     -0.00000
     11       5.0870     -0.00000
     12       6.9094     -0.00000
     13       7.4674     -0.00000
     14       7.7789     -0.00000
     15       8.4224     -0.00000
     16       9.4513      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5645      1.00000
      2      -3.6426      1.00000
      3      -2.2590      1.00000
      4      -1.5455      1.00000
      5      -0.7734      1.00000
      6      -0.3583      1.00000
      7       0.8874      1.00000
      8       2.3059      1.00000
      9       2.8473      1.00627
     10       4.7192     -0.00000
     11       5.0870     -0.00000
     12       6.9094     -0.00000
     13       7.4674     -0.00000
     14       7.7789     -0.00000
     15       8.4224     -0.00000
     16       9.3246      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2887      1.00000
      2      -6.3627      1.00000
      3      -4.9624      1.00000
      4      -3.0737      1.00000
      5      -0.6413      1.00000
      6       1.9725      1.00000
      7       4.2599     -0.00000
      8       4.6678     -0.00000
      9       5.2942     -0.00000
     10       5.5598     -0.00000
     11       6.0954     -0.00000
     12       6.5874     -0.00000
     13       7.1203     -0.00000
     14       7.8487     -0.00000
     15       8.4164     -0.00000
     16       8.7353      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2887      1.00000
      2      -6.3627      1.00000
      3      -4.9624      1.00000
      4      -3.0737      1.00000
      5      -0.6413      1.00000
      6       1.9725      1.00000
      7       4.2599     -0.00000
      8       4.6678     -0.00000
      9       5.2942     -0.00000
     10       5.5598     -0.00000
     11       6.0954     -0.00000
     12       6.5874     -0.00000
     13       7.1203     -0.00000
     14       7.8553     -0.00000
     15       8.4158     -0.00000
     16       8.8404      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2887      1.00000
      2      -6.3627      1.00000
      3      -4.9624      1.00000
      4      -3.0737      1.00000
      5      -0.6413      1.00000
      6       1.9725      1.00000
      7       4.2599     -0.00000
      8       4.6678     -0.00000
      9       5.2942     -0.00000
     10       5.5598     -0.00000
     11       6.0954     -0.00000
     12       6.5874     -0.00000
     13       7.1203     -0.00000
     14       7.8476     -0.00000
     15       8.4184     -0.00000
     16       8.6965     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1677      1.00000
      2      -4.2439      1.00000
      3      -2.8499      1.00000
      4      -0.9930      1.00000
      5       0.7605      1.00000
      6       1.2148      1.00000
      7       2.0542      1.00000
      8       3.2243      0.65678
      9       3.7028     -0.00392
     10       4.2646     -0.00000
     11       4.6992     -0.00000
     12       5.1669     -0.00000
     13       6.2303     -0.00000
     14       7.2738     -0.00000
     15       7.6044     -0.00000
     16       7.9792     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1677      1.00000
      2      -4.2439      1.00000
      3      -2.8499      1.00000
      4      -0.9930      1.00000
      5       0.7605      1.00000
      6       1.2148      1.00000
      7       2.0542      1.00000
      8       3.2243      0.65679
      9       3.7028     -0.00392
     10       4.2646     -0.00000
     11       4.6992     -0.00000
     12       5.1669     -0.00000
     13       6.2303     -0.00000
     14       7.2737     -0.00000
     15       7.6043     -0.00000
     16       7.9757     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1677      1.00000
      2      -4.2439      1.00000
      3      -2.8499      1.00000
      4      -0.9930      1.00000
      5       0.7605      1.00000
      6       1.2148      1.00000
      7       2.0542      1.00000
      8       3.2243      0.65678
      9       3.7028     -0.00392
     10       4.2646     -0.00000
     11       4.6992     -0.00000
     12       5.1669     -0.00000
     13       6.2303     -0.00000
     14       7.2738     -0.00000
     15       7.6043     -0.00000
     16       7.9758     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1677      1.00000
      2      -4.2439      1.00000
      3      -2.8499      1.00000
      4      -0.9930      1.00000
      5       0.7605      1.00000
      6       1.2148      1.00000
      7       2.0542      1.00000
      8       3.2243      0.65677
      9       3.7028     -0.00392
     10       4.2646     -0.00000
     11       4.6992     -0.00000
     12       5.1669     -0.00000
     13       6.2303     -0.00000
     14       7.2737     -0.00000
     15       7.6044     -0.00000
     16       7.9757     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1677      1.00000
      2      -4.2439      1.00000
      3      -2.8499      1.00000
      4      -0.9930      1.00000
      5       0.7605      1.00000
      6       1.2148      1.00000
      7       2.0542      1.00000
      8       3.2243      0.65678
      9       3.7028     -0.00392
     10       4.2646     -0.00000
     11       4.6992     -0.00000
     12       5.1669     -0.00000
     13       6.2303     -0.00000
     14       7.2738     -0.00000
     15       7.6043     -0.00000
     16       7.9757     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1677      1.00000
      2      -4.2439      1.00000
      3      -2.8499      1.00000
      4      -0.9930      1.00000
      5       0.7605      1.00000
      6       1.2148      1.00000
      7       2.0542      1.00000
      8       3.2243      0.65680
      9       3.7028     -0.00392
     10       4.2646     -0.00000
     11       4.6992     -0.00000
     12       5.1669     -0.00000
     13       6.2303     -0.00000
     14       7.2737     -0.00000
     15       7.6046     -0.00000
     16       7.9757     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4563      1.00000
      2      -2.4184      1.00000
      3      -1.5412      1.00000
      4      -1.5285      1.00000
      5      -0.4097      1.00000
      6      -0.0040      1.00000
      7       1.5213      1.00000
      8       2.2114      1.00000
      9       3.3463      0.17660
     10       3.6847     -0.00545
     11       4.4243     -0.00000
     12       5.1208     -0.00000
     13       6.0779     -0.00000
     14       6.6784     -0.00000
     15       6.9373     -0.00000
     16       7.6654     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4563      1.00000
      2      -2.4184      1.00000
      3      -1.5412      1.00000
      4      -1.5285      1.00000
      5      -0.4097      1.00000
      6      -0.0040      1.00000
      7       1.5213      1.00000
      8       2.2114      1.00000
      9       3.3463      0.17660
     10       3.6847     -0.00545
     11       4.4243     -0.00000
     12       5.1208     -0.00000
     13       6.0779     -0.00000
     14       6.6784     -0.00000
     15       6.9373     -0.00000
     16       7.6654     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4563      1.00000
      2      -2.4184      1.00000
      3      -1.5412      1.00000
      4      -1.5285      1.00000
      5      -0.4097      1.00000
      6      -0.0040      1.00000
      7       1.5213      1.00000
      8       2.2114      1.00000
      9       3.3463      0.17660
     10       3.6847     -0.00545
     11       4.4243     -0.00000
     12       5.1208     -0.00000
     13       6.0779     -0.00000
     14       6.6784     -0.00000
     15       6.9374     -0.00000
     16       7.6654     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7343      1.00000
      2      -1.8268      1.00000
      3      -0.4875      1.00000
      4       0.2430      1.00000
      5       0.2940      1.00000
      6       0.9064      1.00000
      7       1.1021      1.00000
      8       1.3983      1.00000
      9       2.5414      1.00000
     10       2.5563      1.00000
     11       4.4335     -0.00000
     12       4.4513     -0.00000
     13       5.0704     -0.00000
     14       6.4659     -0.00000
     15       6.9795     -0.00000
     16       7.0035     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7343      1.00000
      2      -1.8268      1.00000
      3      -0.4875      1.00000
      4       0.2430      1.00000
      5       0.2940      1.00000
      6       0.9064      1.00000
      7       1.1021      1.00000
      8       1.3983      1.00000
      9       2.5414      1.00000
     10       2.5563      1.00000
     11       4.4335     -0.00000
     12       4.4513     -0.00000
     13       5.0704     -0.00000
     14       6.4659     -0.00000
     15       6.9795     -0.00000
     16       7.0034     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7343      1.00000
      2      -1.8268      1.00000
      3      -0.4875      1.00000
      4       0.2430      1.00000
      5       0.2940      1.00000
      6       0.9064      1.00000
      7       1.1021      1.00000
      8       1.3983      1.00000
      9       2.5414      1.00000
     10       2.5563      1.00000
     11       4.4335     -0.00000
     12       4.4513     -0.00000
     13       5.0704     -0.00000
     14       6.4659     -0.00000
     15       6.9795     -0.00000
     16       7.0034     -0.00000
 Fermi energy:         3.2617502400

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9018      1.00000
      2      -9.9792      1.00000
      3      -8.5910      1.00000
      4      -6.7208      1.00000
      5      -4.3179      1.00000
      6      -1.5558      1.00000
      7       1.6361      1.00000
      8       4.6407     -0.00000
      9       5.3920     -0.00000
     10       7.9218     -0.00000
     11       7.9907     -0.00000
     12      11.8903      0.00000
     13      12.1888      0.00000
     14      16.0625      0.00000
     15      16.1789      0.00000
     16      16.8211      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6014      1.00000
      2      -9.6784      1.00000
      3      -8.2889      1.00000
      4      -6.4162      1.00000
      5      -4.0063      1.00000
      6      -1.2515      1.00000
      7       1.9449      1.00000
      8       4.9041     -0.00000
      9       5.6432     -0.00000
     10       8.1628     -0.00000
     11       8.2275     -0.00000
     12      12.0212      0.00000
     13      12.2873      0.00000
     14      12.4768      0.00000
     15      13.2459      0.00000
     16      14.1531      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6014      1.00000
      2      -9.6784      1.00000
      3      -8.2889      1.00000
      4      -6.4162      1.00000
      5      -4.0063      1.00000
      6      -1.2515      1.00000
      7       1.9449      1.00000
      8       4.9041     -0.00000
      9       5.6432     -0.00000
     10       8.1628     -0.00000
     11       8.2275     -0.00000
     12      12.0212      0.00000
     13      12.2873      0.00000
     14      12.4767      0.00000
     15      13.2454      0.00000
     16      14.0099      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.6014      1.00000
      2      -9.6784      1.00000
      3      -8.2889      1.00000
      4      -6.4162      1.00000
      5      -4.0063      1.00000
      6      -1.2515      1.00000
      7       1.9449      1.00000
      8       4.9041     -0.00000
      9       5.6432     -0.00000
     10       8.1628     -0.00000
     11       8.2275     -0.00000
     12      12.0212      0.00000
     13      12.2873      0.00000
     14      12.4768      0.00000
     15      13.2466      0.00000
     16      14.1337      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6997      1.00000
      2      -8.7757      1.00000
      3      -7.3824      1.00000
      4      -5.5026      1.00000
      5      -3.0748      1.00000
      6      -0.3425      1.00000
      7       2.8365      1.00522
      8       5.6426     -0.00000
      9       6.3805     -0.00000
     10       7.9962     -0.00000
     11       8.7498      0.00000
     12       8.9122      0.00000
     13       9.3303      0.00000
     14      10.0706      0.00000
     15      11.6814      0.00000
     16      12.5798      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6997      1.00000
      2      -8.7757      1.00000
      3      -7.3824      1.00000
      4      -5.5026      1.00000
      5      -3.0748      1.00000
      6      -0.3425      1.00000
      7       2.8365      1.00522
      8       5.6426     -0.00000
      9       6.3805     -0.00000
     10       7.9962     -0.00000
     11       8.7498      0.00000
     12       8.9122      0.00000
     13       9.3302      0.00000
     14      10.0706      0.00000
     15      11.5898      0.00000
     16      12.7179      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6997      1.00000
      2      -8.7757      1.00000
      3      -7.3824      1.00000
      4      -5.5026      1.00000
      5      -3.0748      1.00000
      6      -0.3425      1.00000
      7       2.8365      1.00522
      8       5.6426     -0.00000
      9       6.3805     -0.00000
     10       7.9962     -0.00000
     11       8.7498      0.00000
     12       8.9122      0.00000
     13       9.3303      0.00000
     14      10.0706      0.00000
     15      11.5907      0.00000
     16      12.4289      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1948      1.00000
      2      -7.2691      1.00000
      3      -5.8701      1.00000
      4      -3.9826      1.00000
      5      -1.5426      1.00000
      6       1.1235      1.00000
      7       3.5564     -0.02889
      8       4.4275     -0.00000
      9       5.0222     -0.00000
     10       6.0784     -0.00000
     11       7.1002     -0.00000
     12       7.6688     -0.00000
     13       7.8381     -0.00000
     14       9.7694      0.00000
     15      10.1282      0.00000
     16      10.3739      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1948      1.00000
      2      -7.2691      1.00000
      3      -5.8701      1.00000
      4      -3.9826      1.00000
      5      -1.5426      1.00000
      6       1.1235      1.00000
      7       3.5564     -0.02889
      8       4.4275     -0.00000
      9       5.0222     -0.00000
     10       6.0784     -0.00000
     11       7.1002     -0.00000
     12       7.6688     -0.00000
     13       7.8381     -0.00000
     14       9.7694      0.00000
     15      10.1282      0.00000
     16      10.3737      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1948      1.00000
      2      -7.2691      1.00000
      3      -5.8701      1.00000
      4      -3.9826      1.00000
      5      -1.5426      1.00000
      6       1.1235      1.00000
      7       3.5564     -0.02889
      8       4.4275     -0.00000
      9       5.0222     -0.00000
     10       6.0784     -0.00000
     11       7.1002     -0.00000
     12       7.6688     -0.00000
     13       7.8381     -0.00000
     14       9.7694      0.00000
     15      10.1282      0.00000
     16      10.3741      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0809      1.00000
      2      -5.1547      1.00000
      3      -3.7543      1.00000
      4      -1.8859      1.00000
      5      -0.1343      1.00000
      6       0.3501      1.00000
      7       1.2061      1.00000
      8       2.4619      1.00000
      9       3.4011      0.04113
     10       4.2177     -0.00000
     11       6.2492     -0.00000
     12       6.5858     -0.00000
     13       8.6137     -0.00000
     14       9.0337      0.00000
     15       9.4011      0.00000
     16      10.6143      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0809      1.00000
      2      -5.1547      1.00000
      3      -3.7543      1.00000
      4      -1.8859      1.00000
      5      -0.1343      1.00000
      6       0.3501      1.00000
      7       1.2061      1.00000
      8       2.4619      1.00000
      9       3.4011      0.04113
     10       4.2177     -0.00000
     11       6.2492     -0.00000
     12       6.5858     -0.00000
     13       8.6137     -0.00000
     14       9.0338      0.00000
     15       9.4011      0.00000
     16      10.7036      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0809      1.00000
      2      -5.1547      1.00000
      3      -3.7543      1.00000
      4      -1.8859      1.00000
      5      -0.1343      1.00000
      6       0.3501      1.00000
      7       1.2061      1.00000
      8       2.4619      1.00000
      9       3.4011      0.04113
     10       4.2177     -0.00000
     11       6.2492     -0.00000
     12       6.5858     -0.00000
     13       8.6137     -0.00000
     14       9.0337      0.00000
     15       9.4010      0.00000
     16      10.5863      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3721      1.00000
      2      -3.3386      1.00000
      3      -2.4510      1.00000
      4      -2.4372      1.00000
      5      -1.2931      1.00000
      6      -0.8863      1.00000
      7       0.6627      1.00000
      8       1.3750      1.00000
      9       3.4030      0.03772
     10       3.5114     -0.03537
     11       5.7082     -0.00000
     12       6.0400     -0.00000
     13       8.4067     -0.00000
     14       8.8754      0.00000
     15      10.4835      0.00000
     16      11.1360      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3721      1.00000
      2      -3.3385      1.00000
      3      -2.4510      1.00000
      4      -2.4372      1.00000
      5      -1.2931      1.00000
      6      -0.8863      1.00000
      7       0.6627      1.00000
      8       1.3750      1.00000
      9       3.4030      0.03772
     10       3.5114     -0.03537
     11       5.7082     -0.00000
     12       6.0400     -0.00000
     13       8.4067     -0.00000
     14       8.8754      0.00000
     15      10.3479      0.00000
     16      10.5900      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3721      1.00000
      2      -3.3385      1.00000
      3      -2.4510      1.00000
      4      -2.4372      1.00000
      5      -1.2931      1.00000
      6      -0.8863      1.00000
      7       0.6627      1.00000
      8       1.3750      1.00000
      9       3.4030      0.03772
     10       3.5114     -0.03537
     11       5.7082     -0.00000
     12       6.0400     -0.00000
     13       8.4067     -0.00000
     14       8.8753      0.00000
     15      10.4497      0.00000
     16      10.5295      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0004      1.00000
      2      -9.0767      1.00000
      3      -7.6846      1.00000
      4      -5.8071      1.00000
      5      -3.3847      1.00000
      6      -0.6446      1.00000
      7       2.5470      1.00000
      8       5.4149     -0.00000
      9       6.1409     -0.00000
     10       8.6098     -0.00000
     11       8.6353     -0.00000
     12      10.4747      0.00000
     13      10.5259      0.00000
     14      11.0188      0.00000
     15      11.1785      0.00000
     16      12.0693      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -10.0004      1.00000
      2      -9.0767      1.00000
      3      -7.6846      1.00000
      4      -5.8071      1.00000
      5      -3.3847      1.00000
      6      -0.6446      1.00000
      7       2.5470      1.00000
      8       5.4149     -0.00000
      9       6.1409     -0.00000
     10       8.6098     -0.00000
     11       8.6353     -0.00000
     12      10.4754      0.00000
     13      10.5257      0.00000
     14      11.0188      0.00000
     15      11.1797      0.00000
     16      12.0687      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.0004      1.00000
      2      -9.0767      1.00000
      3      -7.6846      1.00000
      4      -5.8071      1.00000
      5      -3.3847      1.00000
      6      -0.6446      1.00000
      7       2.5470      1.00000
      8       5.4149     -0.00000
      9       6.1409     -0.00000
     10       8.6098     -0.00000
     11       8.6353     -0.00000
     12      10.4748      0.00000
     13      10.5258      0.00000
     14      11.0187      0.00000
     15      11.1778      0.00000
     16      12.1334      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7970      1.00000
      2      -7.8720      1.00000
      3      -6.4753      1.00000
      4      -4.5899      1.00000
      5      -2.1506      1.00000
      6       0.5536      1.00000
      7       3.6497     -0.00966
      8       5.8511     -0.00000
      9       6.7066     -0.00000
     10       7.0434     -0.00000
     11       7.2112     -0.00000
     12       8.2196     -0.00000
     13       8.7930      0.00000
     14       9.3855      0.00000
     15       9.7999      0.00000
     16       9.9669      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7970      1.00000
      2      -7.8720      1.00000
      3      -6.4753      1.00000
      4      -4.5899      1.00000
      5      -2.1506      1.00000
      6       0.5536      1.00000
      7       3.6497     -0.00966
      8       5.8511     -0.00000
      9       6.7066     -0.00000
     10       7.0434     -0.00000
     11       7.2112     -0.00000
     12       8.2196     -0.00000
     13       8.7933      0.00000
     14       9.3915      0.00000
     15       9.8019      0.00000
     16       9.9672      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7970      1.00000
      2      -7.8720      1.00000
      3      -6.4753      1.00000
      4      -4.5899      1.00000
      5      -2.1506      1.00000
      6       0.5536      1.00000
      7       3.6497     -0.00966
      8       5.8511     -0.00000
      9       6.7066     -0.00000
     10       7.0434     -0.00000
     11       7.2112     -0.00000
     12       8.2196     -0.00000
     13       8.7928      0.00000
     14       9.4050      0.00000
     15       9.8018      0.00000
     16       9.9670      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7970      1.00000
      2      -7.8720      1.00000
      3      -6.4753      1.00000
      4      -4.5899      1.00000
      5      -2.1506      1.00000
      6       0.5536      1.00000
      7       3.6497     -0.00966
      8       5.8511     -0.00000
      9       6.7066     -0.00000
     10       7.0434     -0.00000
     11       7.2112     -0.00000
     12       8.2196     -0.00000
     13       8.7961      0.00000
     14       9.3916      0.00000
     15       9.8006      0.00000
     16       9.9725      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7970      1.00000
      2      -7.8720      1.00000
      3      -6.4753      1.00000
      4      -4.5899      1.00000
      5      -2.1506      1.00000
      6       0.5536      1.00000
      7       3.6497     -0.00966
      8       5.8511     -0.00000
      9       6.7066     -0.00000
     10       7.0434     -0.00000
     11       7.2112     -0.00000
     12       8.2196     -0.00000
     13       8.7931      0.00000
     14       9.3850      0.00000
     15       9.7937      0.00000
     16       9.9690      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7970      1.00000
      2      -7.8720      1.00000
      3      -6.4753      1.00000
      4      -4.5899      1.00000
      5      -2.1506      1.00000
      6       0.5536      1.00000
      7       3.6497     -0.00966
      8       5.8511     -0.00000
      9       6.7066     -0.00000
     10       7.0434     -0.00000
     11       7.2112     -0.00000
     12       8.2196     -0.00000
     13       8.7929      0.00000
     14       9.3929      0.00000
     15       9.8080      0.00000
     16       9.9627      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9873      1.00000
      2      -6.0610      1.00000
      3      -4.6599      1.00000
      4      -2.7736      1.00000
      5      -0.3649      1.00000
      6       1.8043      1.00000
      7       2.4527      1.00000
      8       3.2203      0.67231
      9       4.4267     -0.00000
     10       5.5085     -0.00000
     11       6.1338     -0.00000
     12       7.4689     -0.00000
     13       8.0976     -0.00000
     14       8.3994     -0.00000
     15       8.7085     -0.00000
     16       8.9197      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9873      1.00000
      2      -6.0610      1.00000
      3      -4.6599      1.00000
      4      -2.7736      1.00000
      5      -0.3649      1.00000
      6       1.8043      1.00000
      7       2.4527      1.00000
      8       3.2203      0.67229
      9       4.4267     -0.00000
     10       5.5085     -0.00000
     11       6.1338     -0.00000
     12       7.4689     -0.00000
     13       8.0976     -0.00000
     14       8.3993     -0.00000
     15       8.7087     -0.00000
     16       8.9202      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9873      1.00000
      2      -6.0610      1.00000
      3      -4.6599      1.00000
      4      -2.7736      1.00000
      5      -0.3649      1.00000
      6       1.8043      1.00000
      7       2.4527      1.00000
      8       3.2203      0.67231
      9       4.4267     -0.00000
     10       5.5085     -0.00000
     11       6.1338     -0.00000
     12       7.4689     -0.00000
     13       8.0976     -0.00000
     14       8.3998     -0.00000
     15       8.7083     -0.00000
     16       8.9204      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9873      1.00000
      2      -6.0610      1.00000
      3      -4.6599      1.00000
      4      -2.7736      1.00000
      5      -0.3649      1.00000
      6       1.8043      1.00000
      7       2.4527      1.00000
      8       3.2203      0.67231
      9       4.4267     -0.00000
     10       5.5085     -0.00000
     11       6.1338     -0.00000
     12       7.4689     -0.00000
     13       8.0976     -0.00000
     14       8.3995     -0.00000
     15       8.7082     -0.00000
     16       8.9207      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9873      1.00000
      2      -6.0610      1.00000
      3      -4.6599      1.00000
      4      -2.7736      1.00000
      5      -0.3649      1.00000
      6       1.8043      1.00000
      7       2.4527      1.00000
      8       3.2203      0.67231
      9       4.4267     -0.00000
     10       5.5085     -0.00000
     11       6.1338     -0.00000
     12       7.4689     -0.00000
     13       8.0978     -0.00000
     14       8.3994     -0.00000
     15       8.7080     -0.00000
     16       8.9199      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9873      1.00000
      2      -6.0610      1.00000
      3      -4.6599      1.00000
      4      -2.7736      1.00000
      5      -0.3649      1.00000
      6       1.8043      1.00000
      7       2.4527      1.00000
      8       3.2203      0.67229
      9       4.4267     -0.00000
     10       5.5085     -0.00000
     11       6.1338     -0.00000
     12       7.4689     -0.00000
     13       8.0977     -0.00000
     14       8.3998     -0.00000
     15       8.7084     -0.00000
     16       8.9268      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5645      1.00000
      2      -3.6427      1.00000
      3      -2.2590      1.00000
      4      -1.5455      1.00000
      5      -0.7734      1.00000
      6      -0.3583      1.00000
      7       0.8874      1.00000
      8       2.3059      1.00000
      9       2.8473      1.00627
     10       4.7192     -0.00000
     11       5.0870     -0.00000
     12       6.9094     -0.00000
     13       7.4674     -0.00000
     14       7.7789     -0.00000
     15       8.4224     -0.00000
     16       9.3389      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5645      1.00000
      2      -3.6426      1.00000
      3      -2.2590      1.00000
      4      -1.5455      1.00000
      5      -0.7734      1.00000
      6      -0.3583      1.00000
      7       0.8874      1.00000
      8       2.3059      1.00000
      9       2.8473      1.00627
     10       4.7192     -0.00000
     11       5.0870     -0.00000
     12       6.9094     -0.00000
     13       7.4674     -0.00000
     14       7.7789     -0.00000
     15       8.4224     -0.00000
     16       9.3712      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5645      1.00000
      2      -3.6427      1.00000
      3      -2.2590      1.00000
      4      -1.5455      1.00000
      5      -0.7734      1.00000
      6      -0.3583      1.00000
      7       0.8874      1.00000
      8       2.3059      1.00000
      9       2.8473      1.00627
     10       4.7192     -0.00000
     11       5.0870     -0.00000
     12       6.9094     -0.00000
     13       7.4674     -0.00000
     14       7.7789     -0.00000
     15       8.4226     -0.00000
     16       9.3721      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5645      1.00000
      2      -3.6427      1.00000
      3      -2.2590      1.00000
      4      -1.5455      1.00000
      5      -0.7734      1.00000
      6      -0.3583      1.00000
      7       0.8874      1.00000
      8       2.3059      1.00000
      9       2.8473      1.00627
     10       4.7192     -0.00000
     11       5.0870     -0.00000
     12       6.9094     -0.00000
     13       7.4674     -0.00000
     14       7.7789     -0.00000
     15       8.4225     -0.00000
     16       9.3244      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5645      1.00000
      2      -3.6427      1.00000
      3      -2.2590      1.00000
      4      -1.5455      1.00000
      5      -0.7734      1.00000
      6      -0.3583      1.00000
      7       0.8874      1.00000
      8       2.3059      1.00000
      9       2.8473      1.00627
     10       4.7192     -0.00000
     11       5.0870     -0.00000
     12       6.9094     -0.00000
     13       7.4674     -0.00000
     14       7.7789     -0.00000
     15       8.4224     -0.00000
     16       9.3229      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5645      1.00000
      2      -3.6426      1.00000
      3      -2.2590      1.00000
      4      -1.5455      1.00000
      5      -0.7734      1.00000
      6      -0.3583      1.00000
      7       0.8874      1.00000
      8       2.3059      1.00000
      9       2.8473      1.00627
     10       4.7192     -0.00000
     11       5.0870     -0.00000
     12       6.9094     -0.00000
     13       7.4674     -0.00000
     14       7.7789     -0.00000
     15       8.4228     -0.00000
     16       9.3501      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2887      1.00000
      2      -6.3627      1.00000
      3      -4.9624      1.00000
      4      -3.0737      1.00000
      5      -0.6413      1.00000
      6       1.9725      1.00000
      7       4.2599     -0.00000
      8       4.6678     -0.00000
      9       5.2942     -0.00000
     10       5.5598     -0.00000
     11       6.0954     -0.00000
     12       6.5874     -0.00000
     13       7.1203     -0.00000
     14       7.8522     -0.00000
     15       8.4175     -0.00000
     16       8.8463      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2887      1.00000
      2      -6.3627      1.00000
      3      -4.9624      1.00000
      4      -3.0737      1.00000
      5      -0.6413      1.00000
      6       1.9725      1.00000
      7       4.2599     -0.00000
      8       4.6678     -0.00000
      9       5.2942     -0.00000
     10       5.5598     -0.00000
     11       6.0954     -0.00000
     12       6.5874     -0.00000
     13       7.1203     -0.00000
     14       7.8493     -0.00000
     15       8.4162     -0.00000
     16       8.7303      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2887      1.00000
      2      -6.3627      1.00000
      3      -4.9624      1.00000
      4      -3.0737      1.00000
      5      -0.6413      1.00000
      6       1.9725      1.00000
      7       4.2599     -0.00000
      8       4.6678     -0.00000
      9       5.2942     -0.00000
     10       5.5598     -0.00000
     11       6.0954     -0.00000
     12       6.5874     -0.00000
     13       7.1203     -0.00000
     14       7.8508     -0.00000
     15       8.4157     -0.00000
     16       8.8844      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1677      1.00000
      2      -4.2439      1.00000
      3      -2.8499      1.00000
      4      -0.9930      1.00000
      5       0.7605      1.00000
      6       1.2148      1.00000
      7       2.0542      1.00000
      8       3.2243      0.65681
      9       3.7028     -0.00392
     10       4.2646     -0.00000
     11       4.6992     -0.00000
     12       5.1669     -0.00000
     13       6.2303     -0.00000
     14       7.2738     -0.00000
     15       7.6043     -0.00000
     16       7.9757     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1677      1.00000
      2      -4.2439      1.00000
      3      -2.8499      1.00000
      4      -0.9930      1.00000
      5       0.7605      1.00000
      6       1.2148      1.00000
      7       2.0542      1.00000
      8       3.2243      0.65679
      9       3.7028     -0.00392
     10       4.2646     -0.00000
     11       4.6992     -0.00000
     12       5.1669     -0.00000
     13       6.2303     -0.00000
     14       7.2737     -0.00000
     15       7.6045     -0.00000
     16       7.9759     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1677      1.00000
      2      -4.2439      1.00000
      3      -2.8499      1.00000
      4      -0.9930      1.00000
      5       0.7605      1.00000
      6       1.2148      1.00000
      7       2.0542      1.00000
      8       3.2243      0.65679
      9       3.7028     -0.00392
     10       4.2646     -0.00000
     11       4.6992     -0.00000
     12       5.1669     -0.00000
     13       6.2303     -0.00000
     14       7.2737     -0.00000
     15       7.6043     -0.00000
     16       7.9757     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1677      1.00000
      2      -4.2439      1.00000
      3      -2.8499      1.00000
      4      -0.9930      1.00000
      5       0.7605      1.00000
      6       1.2148      1.00000
      7       2.0542      1.00000
      8       3.2243      0.65680
      9       3.7028     -0.00392
     10       4.2646     -0.00000
     11       4.6992     -0.00000
     12       5.1669     -0.00000
     13       6.2303     -0.00000
     14       7.2738     -0.00000
     15       7.6043     -0.00000
     16       7.9758     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1677      1.00000
      2      -4.2439      1.00000
      3      -2.8499      1.00000
      4      -0.9930      1.00000
      5       0.7605      1.00000
      6       1.2148      1.00000
      7       2.0542      1.00000
      8       3.2243      0.65680
      9       3.7028     -0.00392
     10       4.2646     -0.00000
     11       4.6992     -0.00000
     12       5.1669     -0.00000
     13       6.2303     -0.00000
     14       7.2737     -0.00000
     15       7.6043     -0.00000
     16       7.9757     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1677      1.00000
      2      -4.2439      1.00000
      3      -2.8499      1.00000
      4      -0.9930      1.00000
      5       0.7605      1.00000
      6       1.2148      1.00000
      7       2.0542      1.00000
      8       3.2243      0.65679
      9       3.7028     -0.00392
     10       4.2646     -0.00000
     11       4.6992     -0.00000
     12       5.1669     -0.00000
     13       6.2303     -0.00000
     14       7.2738     -0.00000
     15       7.6043     -0.00000
     16       7.9758     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4563      1.00000
      2      -2.4184      1.00000
      3      -1.5412      1.00000
      4      -1.5285      1.00000
      5      -0.4097      1.00000
      6      -0.0040      1.00000
      7       1.5213      1.00000
      8       2.2114      1.00000
      9       3.3463      0.17661
     10       3.6847     -0.00545
     11       4.4243     -0.00000
     12       5.1208     -0.00000
     13       6.0779     -0.00000
     14       6.6784     -0.00000
     15       6.9373     -0.00000
     16       7.6655     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4563      1.00000
      2      -2.4184      1.00000
      3      -1.5412      1.00000
      4      -1.5285      1.00000
      5      -0.4097      1.00000
      6      -0.0040      1.00000
      7       1.5213      1.00000
      8       2.2114      1.00000
      9       3.3463      0.17660
     10       3.6847     -0.00545
     11       4.4243     -0.00000
     12       5.1208     -0.00000
     13       6.0779     -0.00000
     14       6.6784     -0.00000
     15       6.9373     -0.00000
     16       7.6656     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4563      1.00000
      2      -2.4184      1.00000
      3      -1.5412      1.00000
      4      -1.5285      1.00000
      5      -0.4097      1.00000
      6      -0.0040      1.00000
      7       1.5213      1.00000
      8       2.2114      1.00000
      9       3.3463      0.17660
     10       3.6847     -0.00545
     11       4.4243     -0.00000
     12       5.1208     -0.00000
     13       6.0779     -0.00000
     14       6.6784     -0.00000
     15       6.9373     -0.00000
     16       7.6654     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7343      1.00000
      2      -1.8268      1.00000
      3      -0.4875      1.00000
      4       0.2430      1.00000
      5       0.2940      1.00000
      6       0.9064      1.00000
      7       1.1021      1.00000
      8       1.3983      1.00000
      9       2.5413      1.00000
     10       2.5563      1.00000
     11       4.4335     -0.00000
     12       4.4513     -0.00000
     13       5.0704     -0.00000
     14       6.4659     -0.00000
     15       6.9795     -0.00000
     16       7.0035     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7343      1.00000
      2      -1.8268      1.00000
      3      -0.4875      1.00000
      4       0.2430      1.00000
      5       0.2940      1.00000
      6       0.9064      1.00000
      7       1.1021      1.00000
      8       1.3983      1.00000
      9       2.5414      1.00000
     10       2.5563      1.00000
     11       4.4335     -0.00000
     12       4.4513     -0.00000
     13       5.0704     -0.00000
     14       6.4659     -0.00000
     15       6.9795     -0.00000
     16       7.0034     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7343      1.00000
      2      -1.8268      1.00000
      3      -0.4875      1.00000
      4       0.2430      1.00000
      5       0.2940      1.00000
      6       0.9064      1.00000
      7       1.1021      1.00000
      8       1.3983      1.00000
      9       2.5414      1.00000
     10       2.5563      1.00000
     11       4.4335     -0.00000
     12       4.4513     -0.00000
     13       5.0704     -0.00000
     14       6.4659     -0.00000
     15       6.9795     -0.00000
     16       7.0034     -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
117.572 -62.787   0.000  -0.034  -0.000  -0.000  -0.030   0.000
-62.787  33.531  -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
 -0.034   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    201.0130: real time    202.4454
    FORNL :  cpu time      0.4518: real time      0.4565
    FORCOR:  cpu time      1.9691: real time      1.9799
    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
 -----------------------------------------------------------------------------------------------
   -.508E-05 -.606E-05 0.182E+03   0.436E-13 0.276E-13 -.181E+03   0.519E-05 0.625E-05 -.130E+01
   -.544E-06 -.137E-06 0.907E+02   -.299E-14 0.219E-14 -.908E+02   0.132E-05 0.123E-05 0.164E+00
   0.144E-05 -.140E-05 -.494E+00   -.136E-12 -.836E-13 0.487E+00   -.162E-05 0.162E-05 0.194E-01
   0.307E-06 -.127E-04 -.915E+02   0.130E-12 0.813E-13 0.916E+02   -.167E-05 0.129E-04 -.105E-01
   -.179E-05 -.372E-05 -.181E+03   -.438E-13 -.244E-13 0.180E+03   0.246E-05 0.500E-05 0.114E+01
 -----------------------------------------------------------------------------------------------
   -.571E-05 -.252E-04 -.139E-01   -.971E-14 0.313E-14 -.284E-13   0.568E-05 0.270E-04 0.104E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000000     -0.130284
      0.00000      0.00000      2.33311         0.000000      0.000000      0.046765
      1.42873      0.82488      4.66621        -0.000001     -0.000001      0.012197
      2.85746      1.64976      7.00218        -0.000001     -0.000000      0.041644
      0.00000      0.00000      9.37099         0.000001      0.000001      0.029679
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000003     -0.003374


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89699532 eV

  energy  without entropy=      -13.88795609  energy(sigma->0) =      -13.89398225
 
 d Force = 0.5089602E-03[ 0.456E-03, 0.562E-03]  d Energy = 0.5429385E-03-0.340E-04
 d Force = 0.2059366E+01[ 0.206E+01, 0.206E+01]  d Ewald  = 0.2059366E+01-0.871E-07


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


    POTLOK:  cpu time      1.9563: real time      1.9672


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.126E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  15.5448
 eigenvalue spectrum of G is 15.5448


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


    WAVPRE:  cpu time      0.0061: real time      0.0800
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0612: real time      0.0615
    POTLOK:  cpu time      1.9544: real time      1.9654
    EDDIAG:  cpu time    274.6183: real time    276.8445
    CHARGE:  cpu time      0.2024: real time      0.2040
 writing wavefunctions
     LOOP+:  cpu time   3535.3384: real time   3564.5469


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


    POTLOK:  cpu time      0.7239: real time      0.7298
    SETDIJ:  cpu time      1.2460: real time      1.2509
    TRIAL :  cpu time    275.6862: real time    277.9412
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2035: real time      0.2051
    --------------------------------------------
      LOOP:  cpu time    277.8698: real time    280.1379

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9349942E-02  (-0.5502892E-02)
 number of electron      15.0000000 magnetization      -0.0000045
 augmentation part       -0.0026868 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.49050461
  -Hartree energ DENC   =      -693.91352179
  -exchange      EXHF   =        33.23534486
  -V(xc)+E(xc)   XCENC  =       -83.55609250
  PAW double counting   =    102611.58697306  -102510.63151652
  entropy T*S    EENTRO =        -0.00927427
  eigenvalues    EBANDS =       -33.67142635
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88763684 eV

  energy without entropy =      -13.87836257  energy(sigma->0) =      -13.88454542
  exchange ACFDT corr.  =        -0.00953374  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7292
    SETDIJ:  cpu time      1.2448: real time      1.2499
    TRIAL :  cpu time    275.8456: real time    278.0708
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2030: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time    278.0206: real time    280.2580

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4100283E-02  (-0.3918509E-02)
 number of electron      15.0000000 magnetization      -0.0000044
 augmentation part       -0.0026766 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.49050461
  -Hartree energ DENC   =      -692.83760696
  -exchange      EXHF   =        33.22953451
  -V(xc)+E(xc)   XCENC  =       -83.55820447
  PAW double counting   =    102598.78408387  -102497.82853119
  entropy T*S    EENTRO =        -0.00936652
  eigenvalues    EBANDS =       -34.74362747
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89173713 eV

  energy without entropy =      -13.88237061  energy(sigma->0) =      -13.88861496
  exchange ACFDT corr.  =        -0.00971754  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7290
    SETDIJ:  cpu time      1.2443: real time      1.2494
    TRIAL :  cpu time    275.1196: real time    277.3619
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2036: real time      0.2052
    --------------------------------------------
      LOOP:  cpu time    277.2946: real time    279.5489

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2857549E-02  (-0.2194505E-02)
 number of electron      15.0000000 magnetization      -0.0000044
 augmentation part       -0.0026689 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.49050461
  -Hartree energ DENC   =      -692.32772780
  -exchange      EXHF   =        33.22474914
  -V(xc)+E(xc)   XCENC  =       -83.55988451
  PAW double counting   =    102583.47784534  -102482.52226572
  entropy T*S    EENTRO =        -0.00948372
  eigenvalues    EBANDS =       -35.24983345
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89459468 eV

  energy without entropy =      -13.88511096  energy(sigma->0) =      -13.89143344
  exchange ACFDT corr.  =        -0.00958244  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7296
    SETDIJ:  cpu time      1.2426: real time      1.2476
    TRIAL :  cpu time    275.7809: real time    278.0289
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2036: real time      0.2052
    --------------------------------------------
      LOOP:  cpu time    277.9544: real time    280.2148

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1541587E-02  (-0.1076045E-02)
 number of electron      15.0000000 magnetization      -0.0000044
 augmentation part       -0.0026731 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.49050461
  -Hartree energ DENC   =      -692.52861362
  -exchange      EXHF   =        33.22320363
  -V(xc)+E(xc)   XCENC  =       -83.56040050
  PAW double counting   =    102577.75092467  -102476.79546859
  entropy T*S    EENTRO =        -0.00951787
  eigenvalues    EBANDS =       -35.04818699
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89613626 eV

  energy without entropy =      -13.88661839  energy(sigma->0) =      -13.89296364
  exchange ACFDT corr.  =        -0.00968042  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7292
    SETDIJ:  cpu time      1.2416: real time      1.2467
    TRIAL :  cpu time    275.0385: real time    277.2910
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2033: real time      0.2050
    --------------------------------------------
      LOOP:  cpu time    277.2099: real time    279.4752

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7627875E-03  (-0.5796120E-03)
 number of electron      15.0000000 magnetization      -0.0000043
 augmentation part       -0.0026796 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.49050461
  -Hartree energ DENC   =      -692.73804180
  -exchange      EXHF   =        33.22343180
  -V(xc)+E(xc)   XCENC  =       -83.56033326
  PAW double counting   =    102590.93568364  -102489.98043646
  entropy T*S    EENTRO =        -0.00948876
  eigenvalues    EBANDS =       -34.83957395
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89689905 eV

  energy without entropy =      -13.88741029  energy(sigma->0) =      -13.89373613
  exchange ACFDT corr.  =        -0.00969800  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7293
    SETDIJ:  cpu time      1.2446: real time      1.2499
    TRIAL :  cpu time    275.6510: real time    277.9022
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2028: real time      0.2044
    --------------------------------------------
      LOOP:  cpu time    277.8258: real time    280.0894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4198686E-03  (-0.2673519E-03)
 number of electron      15.0000000 magnetization      -0.0000044
 augmentation part       -0.0026780 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.49050461
  -Hartree energ DENC   =      -692.70145056
  -exchange      EXHF   =        33.22394370
  -V(xc)+E(xc)   XCENC  =       -83.56020077
  PAW double counting   =    102621.87051128  -102520.91545418
  entropy T*S    EENTRO =        -0.00946170
  eigenvalues    EBANDS =       -34.87706849
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89731892 eV

  energy without entropy =      -13.88785722  energy(sigma->0) =      -13.89416502
  exchange ACFDT corr.  =        -0.00965389  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7296
    SETDIJ:  cpu time      1.2432: real time      1.2482
    TRIAL :  cpu time    274.7848: real time    277.0308
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2035: real time      0.2052
    --------------------------------------------
      LOOP:  cpu time    276.9586: real time    279.2174

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1798749E-03  (-0.1404245E-03)
 number of electron      15.0000000 magnetization      -0.0000044
 augmentation part       -0.0026669 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.49050461
  -Hartree energ DENC   =      -692.64192216
  -exchange      EXHF   =        33.22444695
  -V(xc)+E(xc)   XCENC  =       -83.56005290
  PAW double counting   =    102660.71531241  -102559.76032438
  entropy T*S    EENTRO =        -0.00946417
  eigenvalues    EBANDS =       -34.93738586
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89749879 eV

  energy without entropy =      -13.88803462  energy(sigma->0) =      -13.89434407
  exchange ACFDT corr.  =        -0.00961709  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7291
    SETDIJ:  cpu time      1.2423: real time      1.2476
    TRIAL :  cpu time    276.4088: real time    278.6619
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2034: real time      0.2051
    --------------------------------------------
      LOOP:  cpu time    278.5813: real time    280.8469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1119050E-03  (-0.1013839E-03)
 number of electron      15.0000000 magnetization      -0.0000044
 augmentation part       -0.0026506 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.49050461
  -Hartree energ DENC   =      -692.69561327
  -exchange      EXHF   =        33.22490673
  -V(xc)+E(xc)   XCENC  =       -83.55989303
  PAW double counting   =    102699.80379512  -102598.84884792
  entropy T*S    EENTRO =        -0.00948322
  eigenvalues    EBANDS =       -34.88438301
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89761070 eV

  energy without entropy =      -13.88812748  energy(sigma->0) =      -13.89444963
  exchange ACFDT corr.  =        -0.00961526  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7292
    SETDIJ:  cpu time      1.2448: real time      1.2501
    TRIAL :  cpu time    275.6008: real time    277.8406
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2027: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time    277.7755: real time    280.0280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7847512E-04  (-0.6071412E-04)
 number of electron      15.0000000 magnetization      -0.0000044
 augmentation part       -0.0026337 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.49050461
  -Hartree energ DENC   =      -692.76581426
  -exchange      EXHF   =        33.22506491
  -V(xc)+E(xc)   XCENC  =       -83.55982778
  PAW double counting   =    102736.74280121  -102635.78784623
  entropy T*S    EENTRO =        -0.00949750
  eigenvalues    EBANDS =       -34.81447266
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89768917 eV

  energy without entropy =      -13.88819168  energy(sigma->0) =      -13.89452334
  exchange ACFDT corr.  =        -0.00963199  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7288
    SETDIJ:  cpu time      1.2450: real time      1.2504
    TRIAL :  cpu time    276.2631: real time    278.5127
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2034: real time      0.2050
    --------------------------------------------
      LOOP:  cpu time    278.4386: real time    280.7007

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4739394E-04  (-0.3353177E-04)
 number of electron      15.0000000 magnetization      -0.0000044
 augmentation part       -0.0026192 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.49050461
  -Hartree energ DENC   =      -692.75515946
  -exchange      EXHF   =        33.22486436
  -V(xc)+E(xc)   XCENC  =       -83.55989134
  PAW double counting   =    102771.25806601  -102670.30310199
  entropy T*S    EENTRO =        -0.00950233
  eigenvalues    EBANDS =       -34.82490550
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89773657 eV

  energy without entropy =      -13.88823424  energy(sigma->0) =      -13.89456913
  exchange ACFDT corr.  =        -0.00964307  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7293
    SETDIJ:  cpu time      1.2447: real time      1.2500
    TRIAL :  cpu time    274.9980: real time    277.2423
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2029: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time    277.1730: real time    279.4296

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2549085E-04  (-0.1642507E-04)
 number of electron      15.0000000 magnetization      -0.0000044
 augmentation part       -0.0026074 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.49050461
  -Hartree energ DENC   =      -692.70169008
  -exchange      EXHF   =        33.22457194
  -V(xc)+E(xc)   XCENC  =       -83.55999002
  PAW double counting   =    102801.89776668  -102700.94277256
  entropy T*S    EENTRO =        -0.00950618
  eigenvalues    EBANDS =       -34.87803455
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89776206 eV

  energy without entropy =      -13.88825588  energy(sigma->0) =      -13.89459333
  exchange ACFDT corr.  =        -0.00964362  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7242: real time      0.7295
    SETDIJ:  cpu time      1.2452: real time      1.2505
    TRIAL :  cpu time    275.1376: real time    277.3855
    CORREC:  cpu time      0.0026: real time      0.0027
    CHARGE:  cpu time      0.2039: real time      0.2059
    --------------------------------------------
      LOOP:  cpu time    277.3142: real time    279.5749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1242507E-04  (-0.8589085E-05)
 number of electron      15.0000000 magnetization      -0.0000044
 augmentation part       -0.0025981 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.49050461
  -Hartree energ DENC   =      -692.68125510
  -exchange      EXHF   =        33.22443507
  -V(xc)+E(xc)   XCENC  =       -83.56003374
  PAW double counting   =    102827.35910126  -102726.40409371
  entropy T*S    EENTRO =        -0.00951252
  eigenvalues    EBANDS =       -34.89831095
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89777448 eV

  energy without entropy =      -13.88826197  energy(sigma->0) =      -13.89460365
  exchange ACFDT corr.  =        -0.00964307  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7245: real time      0.7297
    SETDIJ:  cpu time      1.2390: real time      1.2444
    TRIAL :  cpu time    275.7385: real time    277.9648
    CORREC:  cpu time      0.0028: real time      0.0029
    EDDIAG:  cpu time    275.1720: real time    277.3749
    CHARGE:  cpu time      0.2030: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time    553.0804: real time    557.5218

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6380273E-05  (-0.3618789E-05)
 number of electron      15.0000000 magnetization      -0.0000043
 augmentation part       -0.0025911 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.49050461
  -Hartree energ DENC   =      -692.69904150
  -exchange      EXHF   =        33.22450454
  -V(xc)+E(xc)   XCENC  =       -83.56002205
  PAW double counting   =    102847.99073733  -102747.03573954
  entropy T*S    EENTRO =        -0.00951741
  eigenvalues    EBANDS =       -34.88054840
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89778086 eV

  energy without entropy =      -13.88826345  energy(sigma->0) =      -13.89460839
  exchange ACFDT corr.  =        -0.00964553  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8963


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7534       2 -69.8003       3 -69.8789       4 -69.7863       5 -69.7505
 
 
 
 E-fermi :   3.2751     XC(G=0):  -5.1217     alpha+bet : -8.9779

 Fermi energy:         3.2750832658

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8808      1.00000
      2      -9.9609      1.00000
      3      -8.5791      1.00000
      4      -6.7153      1.00000
      5      -4.3282      1.00000
      6      -1.5555      1.00000
      7       1.6209      1.00000
      8       4.6251     -0.00000
      9       5.3861     -0.00000
     10       7.9169     -0.00000
     11       7.9820     -0.00000
     12      11.8877      0.00000
     13      12.1807      0.00000
     14      16.0805      0.00000
     15      16.2318      0.00000
     16      16.4099      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5803      1.00000
      2      -9.6601      1.00000
      3      -8.2770      1.00000
      4      -6.4107      1.00000
      5      -4.0167      1.00000
      6      -1.2513      1.00000
      7       1.9297      1.00000
      8       4.8887     -0.00000
      9       5.6374     -0.00000
     10       8.1581     -0.00000
     11       8.2191     -0.00000
     12      12.0246      0.00000
     13      12.2836      0.00000
     14      12.4895      0.00000
     15      13.2579      0.00000
     16      14.0664      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5803      1.00000
      2      -9.6601      1.00000
      3      -8.2770      1.00000
      4      -6.4107      1.00000
      5      -4.0167      1.00000
      6      -1.2513      1.00000
      7       1.9297      1.00000
      8       4.8887     -0.00000
      9       5.6374     -0.00000
     10       8.1581     -0.00000
     11       8.2191     -0.00000
     12      12.0246      0.00000
     13      12.2836      0.00000
     14      12.4894      0.00000
     15      13.2588      0.00000
     16      14.0296      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5803      1.00000
      2      -9.6601      1.00000
      3      -8.2770      1.00000
      4      -6.4107      1.00000
      5      -4.0167      1.00000
      6      -1.2513      1.00000
      7       1.9297      1.00000
      8       4.8887     -0.00000
      9       5.6374     -0.00000
     10       8.1581     -0.00000
     11       8.2191     -0.00000
     12      12.0246      0.00000
     13      12.2836      0.00000
     14      12.4894      0.00000
     15      13.2580      0.00000
     16      14.0841      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6786      1.00000
      2      -8.7574      1.00000
      3      -7.3704      1.00000
      4      -5.4971      1.00000
      5      -3.0854      1.00000
      6      -0.3425      1.00000
      7       2.8219      1.00314
      8       5.6288     -0.00000
      9       6.3750     -0.00000
     10       8.0114     -0.00000
     11       8.7609      0.00000
     12       8.9064      0.00000
     13       9.3320      0.00000
     14      10.0809      0.00000
     15      11.5947      0.00000
     16      12.5068      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6786      1.00000
      2      -8.7574      1.00000
      3      -7.3704      1.00000
      4      -5.4971      1.00000
      5      -3.0854      1.00000
      6      -0.3425      1.00000
      7       2.8219      1.00314
      8       5.6288     -0.00000
      9       6.3750     -0.00000
     10       8.0114     -0.00000
     11       8.7609      0.00000
     12       8.9064      0.00000
     13       9.3320      0.00000
     14      10.0809      0.00000
     15      11.5946      0.00000
     16      12.6617      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6786      1.00000
      2      -8.7574      1.00000
      3      -7.3704      1.00000
      4      -5.4971      1.00000
      5      -3.0854      1.00000
      6      -0.3425      1.00000
      7       2.8219      1.00314
      8       5.6288     -0.00000
      9       6.3750     -0.00000
     10       8.0114     -0.00000
     11       8.7609      0.00000
     12       8.9065      0.00000
     13       9.3320      0.00000
     14      10.0809      0.00000
     15      11.5956      0.00000
     16      12.7414      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1735      1.00000
      2      -7.2506      1.00000
      3      -5.8581      1.00000
      4      -3.9770      1.00000
      5      -1.5533      1.00000
      6       1.1238      1.00000
      7       3.5686     -0.02880
      8       4.4319     -0.00000
      9       5.0281     -0.00000
     10       6.0888     -0.00000
     11       7.0878     -0.00000
     12       7.6633     -0.00000
     13       7.8420     -0.00000
     14       9.7579      0.00000
     15      10.1265      0.00000
     16      10.3656      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1735      1.00000
      2      -7.2506      1.00000
      3      -5.8581      1.00000
      4      -3.9770      1.00000
      5      -1.5533      1.00000
      6       1.1238      1.00000
      7       3.5686     -0.02880
      8       4.4319     -0.00000
      9       5.0281     -0.00000
     10       6.0888     -0.00000
     11       7.0878     -0.00000
     12       7.6633     -0.00000
     13       7.8420     -0.00000
     14       9.7579      0.00000
     15      10.1265      0.00000
     16      10.3660      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1735      1.00000
      2      -7.2506      1.00000
      3      -5.8581      1.00000
      4      -3.9770      1.00000
      5      -1.5533      1.00000
      6       1.1238      1.00000
      7       3.5686     -0.02880
      8       4.4319     -0.00000
      9       5.0281     -0.00000
     10       6.0888     -0.00000
     11       7.0878     -0.00000
     12       7.6633     -0.00000
     13       7.8420     -0.00000
     14       9.7579      0.00000
     15      10.1265      0.00000
     16      10.3657      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0595      1.00000
      2      -5.1360      1.00000
      3      -3.7421      1.00000
      4      -1.8797      1.00000
      5      -0.1167      1.00000
      6       0.3552      1.00000
      7       1.2140      1.00000
      8       2.4714      1.00000
      9       3.4004      0.06610
     10       4.2229     -0.00000
     11       6.2361     -0.00000
     12       6.5726     -0.00000
     13       8.6044     -0.00000
     14       9.0280      0.00000
     15       9.3958      0.00000
     16      10.6813      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0595      1.00000
      2      -5.1360      1.00000
      3      -3.7421      1.00000
      4      -1.8797      1.00000
      5      -0.1167      1.00000
      6       0.3552      1.00000
      7       1.2140      1.00000
      8       2.4714      1.00000
      9       3.4004      0.06610
     10       4.2229     -0.00000
     11       6.2361     -0.00000
     12       6.5726     -0.00000
     13       8.6044     -0.00000
     14       9.0280      0.00000
     15       9.3958      0.00000
     16      10.7005      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0595      1.00000
      2      -5.1360      1.00000
      3      -3.7421      1.00000
      4      -1.8797      1.00000
      5      -0.1167      1.00000
      6       0.3552      1.00000
      7       1.2140      1.00000
      8       2.4714      1.00000
      9       3.4004      0.06609
     10       4.2229     -0.00000
     11       6.2361     -0.00000
     12       6.5726     -0.00000
     13       8.6044     -0.00000
     14       9.0280      0.00000
     15       9.3957      0.00000
     16      10.6133      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3506      1.00000
      2      -3.3169      1.00000
      3      -2.4326      1.00000
      4      -2.4174      1.00000
      5      -1.2796      1.00000
      6      -0.8745      1.00000
      7       0.6692      1.00000
      8       1.3784      1.00000
      9       3.3913      0.08582
     10       3.4999     -0.03395
     11       5.7082     -0.00000
     12       6.0376     -0.00000
     13       8.3892     -0.00000
     14       8.8651      0.00000
     15      10.5358      0.00000
     16      11.1361      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3506      1.00000
      2      -3.3169      1.00000
      3      -2.4326      1.00000
      4      -2.4174      1.00000
      5      -1.2796      1.00000
      6      -0.8746      1.00000
      7       0.6692      1.00000
      8       1.3784      1.00000
      9       3.3913      0.08581
     10       3.4999     -0.03395
     11       5.7082     -0.00000
     12       6.0376     -0.00000
     13       8.3892     -0.00000
     14       8.8650      0.00000
     15      10.2827      0.00000
     16      10.5699      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3506      1.00000
      2      -3.3169      1.00000
      3      -2.4326      1.00000
      4      -2.4174      1.00000
      5      -1.2796      1.00000
      6      -0.8746      1.00000
      7       0.6692      1.00000
      8       1.3784      1.00000
      9       3.3913      0.08581
     10       3.4999     -0.03395
     11       5.7082     -0.00000
     12       6.0376     -0.00000
     13       8.3892     -0.00000
     14       8.8651      0.00000
     15      10.3382      0.00000
     16      10.5745      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9792      1.00000
      2      -9.0584      1.00000
      3      -7.6727      1.00000
      4      -5.8016      1.00000
      5      -3.3952      1.00000
      6      -0.6445      1.00000
      7       2.5321      1.00000
      8       5.4000     -0.00000
      9       6.1352     -0.00000
     10       8.6066     -0.00000
     11       8.6291     -0.00000
     12      10.4917      0.00000
     13      10.5420      0.00000
     14      11.0373      0.00000
     15      11.1970      0.00000
     16      12.0610      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9792      1.00000
      2      -9.0584      1.00000
      3      -7.6727      1.00000
      4      -5.8016      1.00000
      5      -3.3952      1.00000
      6      -0.6445      1.00000
      7       2.5321      1.00000
      8       5.4000     -0.00000
      9       6.1352     -0.00000
     10       8.6066     -0.00000
     11       8.6291     -0.00000
     12      10.4917      0.00000
     13      10.5421      0.00000
     14      11.0385      0.00000
     15      11.1941      0.00000
     16      12.1082      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9792      1.00000
      2      -9.0584      1.00000
      3      -7.6727      1.00000
      4      -5.8016      1.00000
      5      -3.3952      1.00000
      6      -0.6445      1.00000
      7       2.5321      1.00000
      8       5.4000     -0.00000
      9       6.1352     -0.00000
     10       8.6066     -0.00000
     11       8.6291     -0.00000
     12      10.4917      0.00000
     13      10.5420      0.00000
     14      11.0373      0.00000
     15      11.1950      0.00000
     16      12.0676      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7758      1.00000
      2      -7.8536      1.00000
      3      -6.4633      1.00000
      4      -4.5844      1.00000
      5      -2.1613      1.00000
      6       0.5536      1.00000
      7       3.6372     -0.01387
      8       5.8593     -0.00000
      9       6.7049     -0.00000
     10       7.0569     -0.00000
     11       7.2077     -0.00000
     12       8.2315     -0.00000
     13       8.8080      0.00000
     14       9.4036      0.00000
     15       9.7943      0.00000
     16       9.9714      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7758      1.00000
      2      -7.8536      1.00000
      3      -6.4633      1.00000
      4      -4.5844      1.00000
      5      -2.1613      1.00000
      6       0.5536      1.00000
      7       3.6372     -0.01387
      8       5.8593     -0.00000
      9       6.7049     -0.00000
     10       7.0569     -0.00000
     11       7.2077     -0.00000
     12       8.2315     -0.00000
     13       8.8080      0.00000
     14       9.4008      0.00000
     15       9.7878      0.00000
     16       9.9700      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7758      1.00000
      2      -7.8536      1.00000
      3      -6.4633      1.00000
      4      -4.5844      1.00000
      5      -2.1613      1.00000
      6       0.5536      1.00000
      7       3.6372     -0.01387
      8       5.8593     -0.00000
      9       6.7049     -0.00000
     10       7.0569     -0.00000
     11       7.2077     -0.00000
     12       8.2315     -0.00000
     13       8.8092      0.00000
     14       9.4101      0.00000
     15       9.7939      0.00000
     16       9.9572      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7758      1.00000
      2      -7.8536      1.00000
      3      -6.4633      1.00000
      4      -4.5844      1.00000
      5      -2.1613      1.00000
      6       0.5536      1.00000
      7       3.6372     -0.01387
      8       5.8593     -0.00000
      9       6.7049     -0.00000
     10       7.0569     -0.00000
     11       7.2077     -0.00000
     12       8.2315     -0.00000
     13       8.8079      0.00000
     14       9.3982      0.00000
     15       9.7909      0.00000
     16       9.9691      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7758      1.00000
      2      -7.8536      1.00000
      3      -6.4633      1.00000
      4      -4.5844      1.00000
      5      -2.1613      1.00000
      6       0.5536      1.00000
      7       3.6372     -0.01387
      8       5.8593     -0.00000
      9       6.7049     -0.00000
     10       7.0569     -0.00000
     11       7.2077     -0.00000
     12       8.2315     -0.00000
     13       8.8079      0.00000
     14       9.3964      0.00000
     15       9.7968      0.00000
     16       9.9575      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7758      1.00000
      2      -7.8536      1.00000
      3      -6.4633      1.00000
      4      -4.5844      1.00000
      5      -2.1613      1.00000
      6       0.5536      1.00000
      7       3.6372     -0.01387
      8       5.8593     -0.00000
      9       6.7049     -0.00000
     10       7.0569     -0.00000
     11       7.2077     -0.00000
     12       8.2315     -0.00000
     13       8.8079      0.00000
     14       9.3967      0.00000
     15       9.7912      0.00000
     16       9.9242      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9659      1.00000
      2      -6.0424      1.00000
      3      -4.6478      1.00000
      4      -2.7678      1.00000
      5      -0.3746      1.00000
      6       1.8191      1.00000
      7       2.4625      1.00000
      8       3.2341      0.66460
      9       4.4379     -0.00000
     10       5.4954     -0.00000
     11       6.1394     -0.00000
     12       7.4785     -0.00000
     13       8.0960     -0.00000
     14       8.3942     -0.00000
     15       8.7044     -0.00000
     16       8.9248      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9659      1.00000
      2      -6.0424      1.00000
      3      -4.6478      1.00000
      4      -2.7678      1.00000
      5      -0.3746      1.00000
      6       1.8191      1.00000
      7       2.4625      1.00000
      8       3.2341      0.66462
      9       4.4379     -0.00000
     10       5.4954     -0.00000
     11       6.1394     -0.00000
     12       7.4785     -0.00000
     13       8.0960     -0.00000
     14       8.3943     -0.00000
     15       8.7043     -0.00000
     16       8.9247      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9659      1.00000
      2      -6.0424      1.00000
      3      -4.6478      1.00000
      4      -2.7678      1.00000
      5      -0.3746      1.00000
      6       1.8191      1.00000
      7       2.4625      1.00000
      8       3.2341      0.66460
      9       4.4379     -0.00000
     10       5.4954     -0.00000
     11       6.1394     -0.00000
     12       7.4785     -0.00000
     13       8.0961     -0.00000
     14       8.3944     -0.00000
     15       8.7051     -0.00000
     16       8.9333      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9659      1.00000
      2      -6.0424      1.00000
      3      -4.6478      1.00000
      4      -2.7678      1.00000
      5      -0.3746      1.00000
      6       1.8191      1.00000
      7       2.4625      1.00000
      8       3.2341      0.66460
      9       4.4379     -0.00000
     10       5.4954     -0.00000
     11       6.1394     -0.00000
     12       7.4785     -0.00000
     13       8.0960     -0.00000
     14       8.3942     -0.00000
     15       8.7041     -0.00000
     16       8.9248      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9659      1.00000
      2      -6.0424      1.00000
      3      -4.6478      1.00000
      4      -2.7678      1.00000
      5      -0.3746      1.00000
      6       1.8191      1.00000
      7       2.4625      1.00000
      8       3.2341      0.66460
      9       4.4379     -0.00000
     10       5.4954     -0.00000
     11       6.1394     -0.00000
     12       7.4785     -0.00000
     13       8.0960     -0.00000
     14       8.3942     -0.00000
     15       8.7041     -0.00000
     16       8.9247      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9659      1.00000
      2      -6.0424      1.00000
      3      -4.6478      1.00000
      4      -2.7678      1.00000
      5      -0.3746      1.00000
      6       1.8191      1.00000
      7       2.4625      1.00000
      8       3.2341      0.66462
      9       4.4379     -0.00000
     10       5.4954     -0.00000
     11       6.1394     -0.00000
     12       7.4785     -0.00000
     13       8.0960     -0.00000
     14       8.3942     -0.00000
     15       8.7041     -0.00000
     16       8.9258      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5428      1.00000
      2      -3.6237      1.00000
      3      -2.2465      1.00000
      4      -1.5239      1.00000
      5      -0.7561      1.00000
      6      -0.3489      1.00000
      7       0.8969      1.00000
      8       2.2981      1.00000
      9       2.8502      1.00534
     10       4.7183     -0.00000
     11       5.0780     -0.00000
     12       6.9219     -0.00000
     13       7.4671     -0.00000
     14       7.7784     -0.00000
     15       8.4263     -0.00000
     16       9.3389      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5428      1.00000
      2      -3.6237      1.00000
      3      -2.2465      1.00000
      4      -1.5239      1.00000
      5      -0.7561      1.00000
      6      -0.3489      1.00000
      7       0.8969      1.00000
      8       2.2981      1.00000
      9       2.8502      1.00534
     10       4.7183     -0.00000
     11       5.0780     -0.00000
     12       6.9219     -0.00000
     13       7.4671     -0.00000
     14       7.7784     -0.00000
     15       8.4264     -0.00000
     16       9.3526      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5428      1.00000
      2      -3.6237      1.00000
      3      -2.2465      1.00000
      4      -1.5239      1.00000
      5      -0.7561      1.00000
      6      -0.3489      1.00000
      7       0.8969      1.00000
      8       2.2981      1.00000
      9       2.8502      1.00534
     10       4.7183     -0.00000
     11       5.0780     -0.00000
     12       6.9219     -0.00000
     13       7.4671     -0.00000
     14       7.7784     -0.00000
     15       8.4270     -0.00000
     16       9.3416      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5428      1.00000
      2      -3.6237      1.00000
      3      -2.2465      1.00000
      4      -1.5239      1.00000
      5      -0.7561      1.00000
      6      -0.3489      1.00000
      7       0.8969      1.00000
      8       2.2981      1.00000
      9       2.8502      1.00534
     10       4.7183     -0.00000
     11       5.0780     -0.00000
     12       6.9219     -0.00000
     13       7.4671     -0.00000
     14       7.7784     -0.00000
     15       8.4263     -0.00000
     16       9.3594      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5428      1.00000
      2      -3.6237      1.00000
      3      -2.2465      1.00000
      4      -1.5239      1.00000
      5      -0.7561      1.00000
      6      -0.3489      1.00000
      7       0.8969      1.00000
      8       2.2981      1.00000
      9       2.8502      1.00534
     10       4.7183     -0.00000
     11       5.0780     -0.00000
     12       6.9219     -0.00000
     13       7.4671     -0.00000
     14       7.7784     -0.00000
     15       8.4264     -0.00000
     16       9.4113      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5428      1.00000
      2      -3.6237      1.00000
      3      -2.2465      1.00000
      4      -1.5239      1.00000
      5      -0.7561      1.00000
      6      -0.3489      1.00000
      7       0.8969      1.00000
      8       2.2981      1.00000
      9       2.8502      1.00534
     10       4.7183     -0.00000
     11       5.0780     -0.00000
     12       6.9219     -0.00000
     13       7.4671     -0.00000
     14       7.7784     -0.00000
     15       8.4264     -0.00000
     16       9.3311      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2673      1.00000
      2      -6.3441      1.00000
      3      -4.9503      1.00000
      4      -3.0679      1.00000
      5      -0.6516      1.00000
      6       1.9735      1.00000
      7       4.2715     -0.00000
      8       4.6879     -0.00000
      9       5.3035     -0.00000
     10       5.5784     -0.00000
     11       6.0963     -0.00000
     12       6.6002     -0.00000
     13       7.1286     -0.00000
     14       7.8398     -0.00000
     15       8.4105     -0.00000
     16       8.7164     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2673      1.00000
      2      -6.3441      1.00000
      3      -4.9503      1.00000
      4      -3.0679      1.00000
      5      -0.6516      1.00000
      6       1.9735      1.00000
      7       4.2715     -0.00000
      8       4.6879     -0.00000
      9       5.3035     -0.00000
     10       5.5784     -0.00000
     11       6.0963     -0.00000
     12       6.6002     -0.00000
     13       7.1286     -0.00000
     14       7.8430     -0.00000
     15       8.4101     -0.00000
     16       8.8103      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2673      1.00000
      2      -6.3441      1.00000
      3      -4.9503      1.00000
      4      -3.0679      1.00000
      5      -0.6516      1.00000
      6       1.9735      1.00000
      7       4.2715     -0.00000
      8       4.6880     -0.00000
      9       5.3035     -0.00000
     10       5.5784     -0.00000
     11       6.0963     -0.00000
     12       6.6003     -0.00000
     13       7.1286     -0.00000
     14       7.8394     -0.00000
     15       8.4119     -0.00000
     16       8.6920     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1461      1.00000
      2      -4.2251      1.00000
      3      -2.8375      1.00000
      4      -0.9864      1.00000
      5       0.7778      1.00000
      6       1.2206      1.00000
      7       2.0638      1.00000
      8       3.2365      0.65608
      9       3.7185     -0.00364
     10       4.2730     -0.00000
     11       4.7098     -0.00000
     12       5.1750     -0.00000
     13       6.2386     -0.00000
     14       7.2591     -0.00000
     15       7.5929     -0.00000
     16       7.9784     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1461      1.00000
      2      -4.2251      1.00000
      3      -2.8375      1.00000
      4      -0.9864      1.00000
      5       0.7778      1.00000
      6       1.2206      1.00000
      7       2.0638      1.00000
      8       3.2365      0.65609
      9       3.7185     -0.00364
     10       4.2730     -0.00000
     11       4.7098     -0.00000
     12       5.1750     -0.00000
     13       6.2386     -0.00000
     14       7.2591     -0.00000
     15       7.5929     -0.00000
     16       7.9783     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1461      1.00000
      2      -4.2251      1.00000
      3      -2.8375      1.00000
      4      -0.9864      1.00000
      5       0.7778      1.00000
      6       1.2206      1.00000
      7       2.0638      1.00000
      8       3.2365      0.65608
      9       3.7185     -0.00364
     10       4.2730     -0.00000
     11       4.7098     -0.00000
     12       5.1750     -0.00000
     13       6.2386     -0.00000
     14       7.2591     -0.00000
     15       7.5929     -0.00000
     16       7.9783     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1461      1.00000
      2      -4.2251      1.00000
      3      -2.8375      1.00000
      4      -0.9864      1.00000
      5       0.7778      1.00000
      6       1.2206      1.00000
      7       2.0638      1.00000
      8       3.2365      0.65608
      9       3.7185     -0.00364
     10       4.2730     -0.00000
     11       4.7098     -0.00000
     12       5.1750     -0.00000
     13       6.2386     -0.00000
     14       7.2591     -0.00000
     15       7.5929     -0.00000
     16       7.9783     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1461      1.00000
      2      -4.2251      1.00000
      3      -2.8375      1.00000
      4      -0.9864      1.00000
      5       0.7778      1.00000
      6       1.2206      1.00000
      7       2.0638      1.00000
      8       3.2365      0.65608
      9       3.7185     -0.00364
     10       4.2730     -0.00000
     11       4.7098     -0.00000
     12       5.1750     -0.00000
     13       6.2386     -0.00000
     14       7.2591     -0.00000
     15       7.5929     -0.00000
     16       7.9783     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1461      1.00000
      2      -4.2251      1.00000
      3      -2.8375      1.00000
      4      -0.9864      1.00000
      5       0.7778      1.00000
      6       1.2206      1.00000
      7       2.0638      1.00000
      8       3.2365      0.65610
      9       3.7185     -0.00364
     10       4.2730     -0.00000
     11       4.7098     -0.00000
     12       5.1750     -0.00000
     13       6.2386     -0.00000
     14       7.2591     -0.00000
     15       7.5930     -0.00000
     16       7.9783     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4344      1.00000
      2      -2.3963      1.00000
      3      -1.5217      1.00000
      4      -1.5097      1.00000
      5      -0.3960      1.00000
      6       0.0080      1.00000
      7       1.5283      1.00000
      8       2.2158      1.00000
      9       3.3646      0.15597
     10       3.6902     -0.00611
     11       4.4187     -0.00000
     12       5.1227     -0.00000
     13       6.0854     -0.00000
     14       6.6783     -0.00000
     15       6.9355     -0.00000
     16       7.6697     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4344      1.00000
      2      -2.3963      1.00000
      3      -1.5217      1.00000
      4      -1.5097      1.00000
      5      -0.3960      1.00000
      6       0.0080      1.00000
      7       1.5283      1.00000
      8       2.2158      1.00000
      9       3.3646      0.15598
     10       3.6902     -0.00611
     11       4.4187     -0.00000
     12       5.1227     -0.00000
     13       6.0854     -0.00000
     14       6.6783     -0.00000
     15       6.9355     -0.00000
     16       7.6697     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4344      1.00000
      2      -2.3963      1.00000
      3      -1.5217      1.00000
      4      -1.5097      1.00000
      5      -0.3960      1.00000
      6       0.0080      1.00000
      7       1.5283      1.00000
      8       2.2158      1.00000
      9       3.3646      0.15597
     10       3.6902     -0.00611
     11       4.4187     -0.00000
     12       5.1227     -0.00000
     13       6.0854     -0.00000
     14       6.6783     -0.00000
     15       6.9355     -0.00000
     16       7.6697     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7122      1.00000
      2      -1.8076      1.00000
      3      -0.4745      1.00000
      4       0.2652      1.00000
      5       0.3159      1.00000
      6       0.9240      1.00000
      7       1.1201      1.00000
      8       1.4109      1.00000
      9       2.5470      1.00000
     10       2.5708      1.00000
     11       4.4251     -0.00000
     12       4.4558     -0.00000
     13       5.0729     -0.00000
     14       6.4650     -0.00000
     15       6.9670     -0.00000
     16       6.9936     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7122      1.00000
      2      -1.8076      1.00000
      3      -0.4745      1.00000
      4       0.2652      1.00000
      5       0.3159      1.00000
      6       0.9240      1.00000
      7       1.1201      1.00000
      8       1.4109      1.00000
      9       2.5470      1.00000
     10       2.5708      1.00000
     11       4.4251     -0.00000
     12       4.4558     -0.00000
     13       5.0729     -0.00000
     14       6.4650     -0.00000
     15       6.9670     -0.00000
     16       6.9936     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7122      1.00000
      2      -1.8076      1.00000
      3      -0.4745      1.00000
      4       0.2652      1.00000
      5       0.3159      1.00000
      6       0.9240      1.00000
      7       1.1201      1.00000
      8       1.4109      1.00000
      9       2.5470      1.00000
     10       2.5708      1.00000
     11       4.4251     -0.00000
     12       4.4558     -0.00000
     13       5.0729     -0.00000
     14       6.4650     -0.00000
     15       6.9670     -0.00000
     16       6.9936     -0.00000
 Fermi energy:         3.2750832658

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8808      1.00000
      2      -9.9609      1.00000
      3      -8.5791      1.00000
      4      -6.7153      1.00000
      5      -4.3282      1.00000
      6      -1.5555      1.00000
      7       1.6209      1.00000
      8       4.6251     -0.00000
      9       5.3861     -0.00000
     10       7.9169     -0.00000
     11       7.9820     -0.00000
     12      11.8877      0.00000
     13      12.1807      0.00000
     14      16.0826      0.00000
     15      16.1664      0.00000
     16      16.7121      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5803      1.00000
      2      -9.6601      1.00000
      3      -8.2770      1.00000
      4      -6.4107      1.00000
      5      -4.0167      1.00000
      6      -1.2513      1.00000
      7       1.9297      1.00000
      8       4.8887     -0.00000
      9       5.6374     -0.00000
     10       8.1581     -0.00000
     11       8.2191     -0.00000
     12      12.0246      0.00000
     13      12.2836      0.00000
     14      12.4894      0.00000
     15      13.2579      0.00000
     16      14.1635      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5803      1.00000
      2      -9.6601      1.00000
      3      -8.2770      1.00000
      4      -6.4107      1.00000
      5      -4.0167      1.00000
      6      -1.2513      1.00000
      7       1.9297      1.00000
      8       4.8887     -0.00000
      9       5.6374     -0.00000
     10       8.1581     -0.00000
     11       8.2191     -0.00000
     12      12.0246      0.00000
     13      12.2836      0.00000
     14      12.4894      0.00000
     15      13.2576      0.00000
     16      14.0281      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5803      1.00000
      2      -9.6601      1.00000
      3      -8.2770      1.00000
      4      -6.4107      1.00000
      5      -4.0167      1.00000
      6      -1.2513      1.00000
      7       1.9297      1.00000
      8       4.8887     -0.00000
      9       5.6374     -0.00000
     10       8.1581     -0.00000
     11       8.2191     -0.00000
     12      12.0246      0.00000
     13      12.2836      0.00000
     14      12.4895      0.00000
     15      13.2582      0.00000
     16      14.1380      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6786      1.00000
      2      -8.7574      1.00000
      3      -7.3704      1.00000
      4      -5.4971      1.00000
      5      -3.0854      1.00000
      6      -0.3425      1.00000
      7       2.8219      1.00314
      8       5.6288     -0.00000
      9       6.3750     -0.00000
     10       8.0114     -0.00000
     11       8.7609      0.00000
     12       8.9064      0.00000
     13       9.3320      0.00000
     14      10.0809      0.00000
     15      11.6256      0.00000
     16      12.5375      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6786      1.00000
      2      -8.7574      1.00000
      3      -7.3704      1.00000
      4      -5.4971      1.00000
      5      -3.0854      1.00000
      6      -0.3425      1.00000
      7       2.8219      1.00314
      8       5.6288     -0.00000
      9       6.3750     -0.00000
     10       8.0114     -0.00000
     11       8.7609      0.00000
     12       8.9064      0.00000
     13       9.3320      0.00000
     14      10.0809      0.00000
     15      11.5945      0.00000
     16      12.7135      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6786      1.00000
      2      -8.7574      1.00000
      3      -7.3704      1.00000
      4      -5.4971      1.00000
      5      -3.0854      1.00000
      6      -0.3425      1.00000
      7       2.8219      1.00314
      8       5.6288     -0.00000
      9       6.3750     -0.00000
     10       8.0114     -0.00000
     11       8.7609      0.00000
     12       8.9064      0.00000
     13       9.3320      0.00000
     14      10.0809      0.00000
     15      11.5947      0.00000
     16      12.4194      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1735      1.00000
      2      -7.2506      1.00000
      3      -5.8581      1.00000
      4      -3.9771      1.00000
      5      -1.5533      1.00000
      6       1.1238      1.00000
      7       3.5686     -0.02880
      8       4.4319     -0.00000
      9       5.0281     -0.00000
     10       6.0888     -0.00000
     11       7.0878     -0.00000
     12       7.6633     -0.00000
     13       7.8420     -0.00000
     14       9.7579      0.00000
     15      10.1265      0.00000
     16      10.3657      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1735      1.00000
      2      -7.2506      1.00000
      3      -5.8581      1.00000
      4      -3.9771      1.00000
      5      -1.5533      1.00000
      6       1.1238      1.00000
      7       3.5686     -0.02880
      8       4.4319     -0.00000
      9       5.0281     -0.00000
     10       6.0888     -0.00000
     11       7.0878     -0.00000
     12       7.6633     -0.00000
     13       7.8420     -0.00000
     14       9.7579      0.00000
     15      10.1265      0.00000
     16      10.3656      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1735      1.00000
      2      -7.2506      1.00000
      3      -5.8581      1.00000
      4      -3.9771      1.00000
      5      -1.5533      1.00000
      6       1.1238      1.00000
      7       3.5686     -0.02880
      8       4.4319     -0.00000
      9       5.0281     -0.00000
     10       6.0888     -0.00000
     11       7.0878     -0.00000
     12       7.6633     -0.00000
     13       7.8420     -0.00000
     14       9.7579      0.00000
     15      10.1266      0.00000
     16      10.3657      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0595      1.00000
      2      -5.1360      1.00000
      3      -3.7421      1.00000
      4      -1.8797      1.00000
      5      -0.1167      1.00000
      6       0.3552      1.00000
      7       1.2140      1.00000
      8       2.4714      1.00000
      9       3.4004      0.06610
     10       4.2229     -0.00000
     11       6.2361     -0.00000
     12       6.5726     -0.00000
     13       8.6044     -0.00000
     14       9.0280      0.00000
     15       9.3958      0.00000
     16      10.5787      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0595      1.00000
      2      -5.1360      1.00000
      3      -3.7421      1.00000
      4      -1.8797      1.00000
      5      -0.1167      1.00000
      6       0.3552      1.00000
      7       1.2140      1.00000
      8       2.4714      1.00000
      9       3.4004      0.06610
     10       4.2229     -0.00000
     11       6.2361     -0.00000
     12       6.5726     -0.00000
     13       8.6044     -0.00000
     14       9.0280      0.00000
     15       9.3958      0.00000
     16      10.6583      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0595      1.00000
      2      -5.1360      1.00000
      3      -3.7421      1.00000
      4      -1.8797      1.00000
      5      -0.1167      1.00000
      6       0.3552      1.00000
      7       1.2140      1.00000
      8       2.4714      1.00000
      9       3.4004      0.06610
     10       4.2229     -0.00000
     11       6.2361     -0.00000
     12       6.5726     -0.00000
     13       8.6044     -0.00000
     14       9.0280      0.00000
     15       9.3957      0.00000
     16      10.5451      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3506      1.00000
      2      -3.3169      1.00000
      3      -2.4326      1.00000
      4      -2.4174      1.00000
      5      -1.2796      1.00000
      6      -0.8746      1.00000
      7       0.6692      1.00000
      8       1.3784      1.00000
      9       3.3913      0.08582
     10       3.4999     -0.03395
     11       5.7082     -0.00000
     12       6.0376     -0.00000
     13       8.3892     -0.00000
     14       8.8651      0.00000
     15      10.4489      0.00000
     16      10.6928      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3506      1.00000
      2      -3.3169      1.00000
      3      -2.4326      1.00000
      4      -2.4174      1.00000
      5      -1.2796      1.00000
      6      -0.8746      1.00000
      7       0.6692      1.00000
      8       1.3784      1.00000
      9       3.3913      0.08583
     10       3.4999     -0.03395
     11       5.7082     -0.00000
     12       6.0376     -0.00000
     13       8.3892     -0.00000
     14       8.8651      0.00000
     15      10.3202      0.00000
     16      10.5698      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3506      1.00000
      2      -3.3169      1.00000
      3      -2.4326      1.00000
      4      -2.4174      1.00000
      5      -1.2796      1.00000
      6      -0.8746      1.00000
      7       0.6692      1.00000
      8       1.3784      1.00000
      9       3.3913      0.08582
     10       3.4999     -0.03395
     11       5.7082     -0.00000
     12       6.0376     -0.00000
     13       8.3892     -0.00000
     14       8.8651      0.00000
     15      10.3272      0.00000
     16      10.5695      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9792      1.00000
      2      -9.0584      1.00000
      3      -7.6727      1.00000
      4      -5.8016      1.00000
      5      -3.3952      1.00000
      6      -0.6445      1.00000
      7       2.5321      1.00000
      8       5.4000     -0.00000
      9       6.1352     -0.00000
     10       8.6066     -0.00000
     11       8.6291     -0.00000
     12      10.4917      0.00000
     13      10.5420      0.00000
     14      11.0374      0.00000
     15      11.1943      0.00000
     16      12.0716      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9792      1.00000
      2      -9.0584      1.00000
      3      -7.6727      1.00000
      4      -5.8016      1.00000
      5      -3.3952      1.00000
      6      -0.6445      1.00000
      7       2.5321      1.00000
      8       5.4000     -0.00000
      9       6.1352     -0.00000
     10       8.6066     -0.00000
     11       8.6291     -0.00000
     12      10.4920      0.00000
     13      10.5419      0.00000
     14      11.0373      0.00000
     15      11.1947      0.00000
     16      12.0656      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9792      1.00000
      2      -9.0584      1.00000
      3      -7.6727      1.00000
      4      -5.8016      1.00000
      5      -3.3952      1.00000
      6      -0.6445      1.00000
      7       2.5321      1.00000
      8       5.4000     -0.00000
      9       6.1352     -0.00000
     10       8.6066     -0.00000
     11       8.6291     -0.00000
     12      10.4918      0.00000
     13      10.5420      0.00000
     14      11.0373      0.00000
     15      11.1940      0.00000
     16      12.1145      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7758      1.00000
      2      -7.8536      1.00000
      3      -6.4633      1.00000
      4      -4.5844      1.00000
      5      -2.1613      1.00000
      6       0.5536      1.00000
      7       3.6372     -0.01387
      8       5.8593     -0.00000
      9       6.7049     -0.00000
     10       7.0569     -0.00000
     11       7.2077     -0.00000
     12       8.2315     -0.00000
     13       8.8078      0.00000
     14       9.3966      0.00000
     15       9.7927      0.00000
     16       9.9634      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7758      1.00000
      2      -7.8536      1.00000
      3      -6.4633      1.00000
      4      -4.5844      1.00000
      5      -2.1613      1.00000
      6       0.5536      1.00000
      7       3.6372     -0.01387
      8       5.8593     -0.00000
      9       6.7049     -0.00000
     10       7.0569     -0.00000
     11       7.2077     -0.00000
     12       8.2315     -0.00000
     13       8.8079      0.00000
     14       9.3988      0.00000
     15       9.7953      0.00000
     16       9.9635      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7758      1.00000
      2      -7.8536      1.00000
      3      -6.4633      1.00000
      4      -4.5844      1.00000
      5      -2.1613      1.00000
      6       0.5536      1.00000
      7       3.6372     -0.01387
      8       5.8593     -0.00000
      9       6.7049     -0.00000
     10       7.0569     -0.00000
     11       7.2077     -0.00000
     12       8.2315     -0.00000
     13       8.8078      0.00000
     14       9.4094      0.00000
     15       9.7949      0.00000
     16       9.9672      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7758      1.00000
      2      -7.8536      1.00000
      3      -6.4633      1.00000
      4      -4.5844      1.00000
      5      -2.1613      1.00000
      6       0.5536      1.00000
      7       3.6372     -0.01387
      8       5.8593     -0.00000
      9       6.7049     -0.00000
     10       7.0569     -0.00000
     11       7.2077     -0.00000
     12       8.2315     -0.00000
     13       8.8096      0.00000
     14       9.4004      0.00000
     15       9.7942      0.00000
     16       9.9710      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7758      1.00000
      2      -7.8536      1.00000
      3      -6.4633      1.00000
      4      -4.5844      1.00000
      5      -2.1613      1.00000
      6       0.5536      1.00000
      7       3.6372     -0.01387
      8       5.8593     -0.00000
      9       6.7049     -0.00000
     10       7.0569     -0.00000
     11       7.2077     -0.00000
     12       8.2315     -0.00000
     13       8.8080      0.00000
     14       9.3965      0.00000
     15       9.7875      0.00000
     16       9.9679      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7758      1.00000
      2      -7.8536      1.00000
      3      -6.4633      1.00000
      4      -4.5844      1.00000
      5      -2.1613      1.00000
      6       0.5536      1.00000
      7       3.6372     -0.01387
      8       5.8593     -0.00000
      9       6.7049     -0.00000
     10       7.0569     -0.00000
     11       7.2077     -0.00000
     12       8.2315     -0.00000
     13       8.8078      0.00000
     14       9.4004      0.00000
     15       9.8008      0.00000
     16       9.9605      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9659      1.00000
      2      -6.0424      1.00000
      3      -4.6478      1.00000
      4      -2.7678      1.00000
      5      -0.3746      1.00000
      6       1.8191      1.00000
      7       2.4625      1.00000
      8       3.2341      0.66463
      9       4.4379     -0.00000
     10       5.4954     -0.00000
     11       6.1394     -0.00000
     12       7.4785     -0.00000
     13       8.0960     -0.00000
     14       8.3942     -0.00000
     15       8.7043     -0.00000
     16       8.9247      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9659      1.00000
      2      -6.0424      1.00000
      3      -4.6478      1.00000
      4      -2.7678      1.00000
      5      -0.3746      1.00000
      6       1.8191      1.00000
      7       2.4625      1.00000
      8       3.2341      0.66462
      9       4.4379     -0.00000
     10       5.4954     -0.00000
     11       6.1394     -0.00000
     12       7.4785     -0.00000
     13       8.0960     -0.00000
     14       8.3942     -0.00000
     15       8.7043     -0.00000
     16       8.9248      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9659      1.00000
      2      -6.0424      1.00000
      3      -4.6478      1.00000
      4      -2.7678      1.00000
      5      -0.3746      1.00000
      6       1.8191      1.00000
      7       2.4625      1.00000
      8       3.2341      0.66463
      9       4.4379     -0.00000
     10       5.4954     -0.00000
     11       6.1394     -0.00000
     12       7.4785     -0.00000
     13       8.0960     -0.00000
     14       8.3943     -0.00000
     15       8.7042     -0.00000
     16       8.9248      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9659      1.00000
      2      -6.0424      1.00000
      3      -4.6478      1.00000
      4      -2.7678      1.00000
      5      -0.3746      1.00000
      6       1.8191      1.00000
      7       2.4625      1.00000
      8       3.2341      0.66463
      9       4.4379     -0.00000
     10       5.4954     -0.00000
     11       6.1394     -0.00000
     12       7.4785     -0.00000
     13       8.0960     -0.00000
     14       8.3942     -0.00000
     15       8.7042     -0.00000
     16       8.9251      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9659      1.00000
      2      -6.0424      1.00000
      3      -4.6478      1.00000
      4      -2.7678      1.00000
      5      -0.3746      1.00000
      6       1.8191      1.00000
      7       2.4625      1.00000
      8       3.2341      0.66463
      9       4.4379     -0.00000
     10       5.4954     -0.00000
     11       6.1394     -0.00000
     12       7.4785     -0.00000
     13       8.0960     -0.00000
     14       8.3942     -0.00000
     15       8.7041     -0.00000
     16       8.9247      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9659      1.00000
      2      -6.0424      1.00000
      3      -4.6478      1.00000
      4      -2.7678      1.00000
      5      -0.3746      1.00000
      6       1.8191      1.00000
      7       2.4625      1.00000
      8       3.2341      0.66462
      9       4.4379     -0.00000
     10       5.4954     -0.00000
     11       6.1394     -0.00000
     12       7.4785     -0.00000
     13       8.0960     -0.00000
     14       8.3943     -0.00000
     15       8.7042     -0.00000
     16       8.9257      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5428      1.00000
      2      -3.6237      1.00000
      3      -2.2465      1.00000
      4      -1.5239      1.00000
      5      -0.7561      1.00000
      6      -0.3489      1.00000
      7       0.8969      1.00000
      8       2.2981      1.00000
      9       2.8502      1.00534
     10       4.7183     -0.00000
     11       5.0780     -0.00000
     12       6.9219     -0.00000
     13       7.4671     -0.00000
     14       7.7784     -0.00000
     15       8.4263     -0.00000
     16       9.3386      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5428      1.00000
      2      -3.6237      1.00000
      3      -2.2465      1.00000
      4      -1.5239      1.00000
      5      -0.7561      1.00000
      6      -0.3489      1.00000
      7       0.8968      1.00000
      8       2.2981      1.00000
      9       2.8502      1.00534
     10       4.7183     -0.00000
     11       5.0780     -0.00000
     12       6.9219     -0.00000
     13       7.4671     -0.00000
     14       7.7784     -0.00000
     15       8.4264     -0.00000
     16       9.3587      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5428      1.00000
      2      -3.6237      1.00000
      3      -2.2465      1.00000
      4      -1.5239      1.00000
      5      -0.7561      1.00000
      6      -0.3489      1.00000
      7       0.8969      1.00000
      8       2.2981      1.00000
      9       2.8502      1.00534
     10       4.7183     -0.00000
     11       5.0780     -0.00000
     12       6.9219     -0.00000
     13       7.4671     -0.00000
     14       7.7784     -0.00000
     15       8.4264     -0.00000
     16       9.3603      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5428      1.00000
      2      -3.6237      1.00000
      3      -2.2465      1.00000
      4      -1.5239      1.00000
      5      -0.7561      1.00000
      6      -0.3489      1.00000
      7       0.8969      1.00000
      8       2.2981      1.00000
      9       2.8502      1.00534
     10       4.7183     -0.00000
     11       5.0780     -0.00000
     12       6.9219     -0.00000
     13       7.4671     -0.00000
     14       7.7784     -0.00000
     15       8.4264     -0.00000
     16       9.3309      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5428      1.00000
      2      -3.6237      1.00000
      3      -2.2465      1.00000
      4      -1.5239      1.00000
      5      -0.7561      1.00000
      6      -0.3489      1.00000
      7       0.8969      1.00000
      8       2.2981      1.00000
      9       2.8502      1.00534
     10       4.7183     -0.00000
     11       5.0780     -0.00000
     12       6.9219     -0.00000
     13       7.4671     -0.00000
     14       7.7784     -0.00000
     15       8.4264     -0.00000
     16       9.3304      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5428      1.00000
      2      -3.6237      1.00000
      3      -2.2465      1.00000
      4      -1.5239      1.00000
      5      -0.7561      1.00000
      6      -0.3489      1.00000
      7       0.8968      1.00000
      8       2.2981      1.00000
      9       2.8502      1.00534
     10       4.7183     -0.00000
     11       5.0780     -0.00000
     12       6.9219     -0.00000
     13       7.4671     -0.00000
     14       7.7784     -0.00000
     15       8.4265     -0.00000
     16       9.3443      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2673      1.00000
      2      -6.3441      1.00000
      3      -4.9503      1.00000
      4      -3.0679      1.00000
      5      -0.6516      1.00000
      6       1.9735      1.00000
      7       4.2715     -0.00000
      8       4.6879     -0.00000
      9       5.3035     -0.00000
     10       5.5784     -0.00000
     11       6.0963     -0.00000
     12       6.6002     -0.00000
     13       7.1286     -0.00000
     14       7.8414     -0.00000
     15       8.4114     -0.00000
     16       8.8117      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2673      1.00000
      2      -6.3441      1.00000
      3      -4.9503      1.00000
      4      -3.0679      1.00000
      5      -0.6516      1.00000
      6       1.9735      1.00000
      7       4.2715     -0.00000
      8       4.6879     -0.00000
      9       5.3035     -0.00000
     10       5.5784     -0.00000
     11       6.0963     -0.00000
     12       6.6002     -0.00000
     13       7.1286     -0.00000
     14       7.8401     -0.00000
     15       8.4103     -0.00000
     16       8.7150     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2673      1.00000
      2      -6.3441      1.00000
      3      -4.9503      1.00000
      4      -3.0679      1.00000
      5      -0.6516      1.00000
      6       1.9735      1.00000
      7       4.2715     -0.00000
      8       4.6879     -0.00000
      9       5.3035     -0.00000
     10       5.5784     -0.00000
     11       6.0963     -0.00000
     12       6.6002     -0.00000
     13       7.1286     -0.00000
     14       7.8407     -0.00000
     15       8.4101     -0.00000
     16       8.8571      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1461      1.00000
      2      -4.2251      1.00000
      3      -2.8375      1.00000
      4      -0.9864      1.00000
      5       0.7778      1.00000
      6       1.2206      1.00000
      7       2.0638      1.00000
      8       3.2365      0.65610
      9       3.7185     -0.00364
     10       4.2730     -0.00000
     11       4.7098     -0.00000
     12       5.1750     -0.00000
     13       6.2386     -0.00000
     14       7.2591     -0.00000
     15       7.5929     -0.00000
     16       7.9783     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1461      1.00000
      2      -4.2251      1.00000
      3      -2.8375      1.00000
      4      -0.9864      1.00000
      5       0.7778      1.00000
      6       1.2206      1.00000
      7       2.0638      1.00000
      8       3.2365      0.65609
      9       3.7185     -0.00364
     10       4.2730     -0.00000
     11       4.7098     -0.00000
     12       5.1750     -0.00000
     13       6.2386     -0.00000
     14       7.2591     -0.00000
     15       7.5929     -0.00000
     16       7.9783     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1461      1.00000
      2      -4.2251      1.00000
      3      -2.8375      1.00000
      4      -0.9864      1.00000
      5       0.7778      1.00000
      6       1.2206      1.00000
      7       2.0638      1.00000
      8       3.2365      0.65609
      9       3.7185     -0.00364
     10       4.2730     -0.00000
     11       4.7098     -0.00000
     12       5.1750     -0.00000
     13       6.2386     -0.00000
     14       7.2591     -0.00000
     15       7.5929     -0.00000
     16       7.9783     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1461      1.00000
      2      -4.2251      1.00000
      3      -2.8375      1.00000
      4      -0.9864      1.00000
      5       0.7778      1.00000
      6       1.2206      1.00000
      7       2.0638      1.00000
      8       3.2365      0.65610
      9       3.7185     -0.00364
     10       4.2730     -0.00000
     11       4.7098     -0.00000
     12       5.1750     -0.00000
     13       6.2386     -0.00000
     14       7.2591     -0.00000
     15       7.5929     -0.00000
     16       7.9783     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1461      1.00000
      2      -4.2251      1.00000
      3      -2.8375      1.00000
      4      -0.9864      1.00000
      5       0.7778      1.00000
      6       1.2206      1.00000
      7       2.0638      1.00000
      8       3.2365      0.65610
      9       3.7185     -0.00364
     10       4.2730     -0.00000
     11       4.7098     -0.00000
     12       5.1750     -0.00000
     13       6.2386     -0.00000
     14       7.2591     -0.00000
     15       7.5929     -0.00000
     16       7.9783     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1461      1.00000
      2      -4.2251      1.00000
      3      -2.8375      1.00000
      4      -0.9864      1.00000
      5       0.7778      1.00000
      6       1.2206      1.00000
      7       2.0638      1.00000
      8       3.2365      0.65610
      9       3.7185     -0.00364
     10       4.2730     -0.00000
     11       4.7098     -0.00000
     12       5.1750     -0.00000
     13       6.2386     -0.00000
     14       7.2591     -0.00000
     15       7.5929     -0.00000
     16       7.9783     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4344      1.00000
      2      -2.3963      1.00000
      3      -1.5217      1.00000
      4      -1.5097      1.00000
      5      -0.3960      1.00000
      6       0.0080      1.00000
      7       1.5283      1.00000
      8       2.2158      1.00000
      9       3.3646      0.15598
     10       3.6902     -0.00611
     11       4.4187     -0.00000
     12       5.1227     -0.00000
     13       6.0854     -0.00000
     14       6.6783     -0.00000
     15       6.9355     -0.00000
     16       7.6697     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4344      1.00000
      2      -2.3963      1.00000
      3      -1.5217      1.00000
      4      -1.5097      1.00000
      5      -0.3960      1.00000
      6       0.0080      1.00000
      7       1.5283      1.00000
      8       2.2158      1.00000
      9       3.3646      0.15597
     10       3.6902     -0.00611
     11       4.4187     -0.00000
     12       5.1227     -0.00000
     13       6.0854     -0.00000
     14       6.6783     -0.00000
     15       6.9355     -0.00000
     16       7.6698     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4344      1.00000
      2      -2.3963      1.00000
      3      -1.5217      1.00000
      4      -1.5097      1.00000
      5      -0.3960      1.00000
      6       0.0080      1.00000
      7       1.5283      1.00000
      8       2.2158      1.00000
      9       3.3646      0.15597
     10       3.6902     -0.00611
     11       4.4187     -0.00000
     12       5.1227     -0.00000
     13       6.0854     -0.00000
     14       6.6783     -0.00000
     15       6.9355     -0.00000
     16       7.6697     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7122      1.00000
      2      -1.8076      1.00000
      3      -0.4745      1.00000
      4       0.2652      1.00000
      5       0.3159      1.00000
      6       0.9240      1.00000
      7       1.1201      1.00000
      8       1.4109      1.00000
      9       2.5470      1.00000
     10       2.5708      1.00000
     11       4.4251     -0.00000
     12       4.4558     -0.00000
     13       5.0729     -0.00000
     14       6.4650     -0.00000
     15       6.9670     -0.00000
     16       6.9936     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7122      1.00000
      2      -1.8076      1.00000
      3      -0.4745      1.00000
      4       0.2652      1.00000
      5       0.3159      1.00000
      6       0.9240      1.00000
      7       1.1201      1.00000
      8       1.4109      1.00000
      9       2.5470      1.00000
     10       2.5708      1.00000
     11       4.4251     -0.00000
     12       4.4558     -0.00000
     13       5.0729     -0.00000
     14       6.4650     -0.00000
     15       6.9670     -0.00000
     16       6.9936     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7122      1.00000
      2      -1.8076      1.00000
      3      -0.4745      1.00000
      4       0.2652      1.00000
      5       0.3159      1.00000
      6       0.9240      1.00000
      7       1.1201      1.00000
      8       1.4109      1.00000
      9       2.5470      1.00000
     10       2.5708      1.00000
     11       4.4251     -0.00000
     12       4.4558     -0.00000
     13       5.0729     -0.00000
     14       6.4650     -0.00000
     15       6.9670     -0.00000
     16       6.9936     -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
117.603 -62.803   0.000  -0.045  -0.000  -0.000  -0.028   0.000
-62.803  33.539  -0.000   0.015   0.000   0.000   0.016  -0.000
  0.000  -0.000   2.103   0.000  -0.000  -0.326  -0.000   0.000
 -0.045   0.015   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    200.8851: real time    202.2950
    FORNL :  cpu time      0.4532: real time      0.4580
    FORCOR:  cpu time      1.9670: real time      1.9774
    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
 -----------------------------------------------------------------------------------------------
   -.527E-05 -.805E-05 0.182E+03   0.436E-13 0.276E-13 -.181E+03   0.546E-05 0.881E-05 -.129E+01
   0.329E-05 0.181E-06 0.903E+02   -.313E-14 0.216E-14 -.904E+02   -.229E-05 -.762E-06 0.178E+00
   0.434E-05 -.179E-05 -.882E+00   -.129E-12 -.788E-13 0.855E+00   -.557E-05 0.253E-05 0.783E-01
   0.529E-05 -.115E-04 -.912E+02   0.121E-12 0.764E-13 0.913E+02   -.647E-05 0.111E-04 -.494E-01
   -.834E-05 -.172E-05 -.180E+03   -.418E-13 -.242E-13 0.179E+03   0.766E-05 0.309E-06 0.107E+01
 -----------------------------------------------------------------------------------------------
   0.678E-06 -.233E-04 -.576E-02   -.971E-14 0.313E-14 0.000E+00   -.121E-05 0.220E-04 -.564E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000      0.000001     -0.122698
      0.00000      0.00000      2.33311         0.000001     -0.000000      0.048277
      1.42873      0.82488      4.66621        -0.000001      0.000001      0.051993
      2.85746      1.64976      7.01433        -0.000000     -0.000000      0.024817
      0.00000      0.00000      9.39202        -0.000000     -0.000001     -0.002389
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.011765


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89778086 eV

  energy  without entropy=      -13.88826345  energy(sigma->0) =      -13.89460839
 
 d Force = 0.6905854E-03[ 0.251E-03, 0.113E-02]  d Energy = 0.7855397E-03-0.950E-04
 d Force = 0.4888010E+01[ 0.488E+01, 0.490E+01]  d Ewald  = 0.4888011E+01-0.112E-05


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


    POTLOK:  cpu time      1.9566: real time      1.9669


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.300E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  13.8894
 eigenvalue spectrum of G is 13.8894


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


    WAVPRE:  cpu time      0.0060: real time      0.0703
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0611: real time      0.0614
    POTLOK:  cpu time      1.9544: real time      1.9652
    EDDIAG:  cpu time    275.2064: real time    277.4086
    CHARGE:  cpu time      0.2024: real time      0.2040
 writing wavefunctions
     LOOP+:  cpu time   4368.8460: real time   4404.6414


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


    POTLOK:  cpu time      0.7252: real time      0.7306
    SETDIJ:  cpu time      1.2447: real time      1.2497
    TRIAL :  cpu time    275.9137: real time    278.1508
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2030: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time    278.0965: real time    280.3467

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5688439E-03  (-0.3052847E-03)
 number of electron      15.0000000 magnetization      -0.0000041
 augmentation part       -0.0026396 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22590178
  -Hartree energ DENC   =      -691.58724387
  -exchange      EXHF   =        33.22050955
  -V(xc)+E(xc)   XCENC  =       -83.56136791
  PAW double counting   =    102852.28249902  -102751.32714904
  entropy T*S    EENTRO =        -0.00951199
  eigenvalues    EBANDS =       -34.72225367
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89720564 eV

  energy without entropy =      -13.88769365  energy(sigma->0) =      -13.89403498
  exchange ACFDT corr.  =        -0.00959638  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7243: real time      0.7297
    SETDIJ:  cpu time      1.2349: real time      1.2399
    TRIAL :  cpu time    275.5727: real time    277.8094
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2027: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    277.7381: real time    279.9867

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2456577E-03  (-0.2774834E-03)
 number of electron      15.0000000 magnetization      -0.0000041
 augmentation part       -0.0026369 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22590178
  -Hartree energ DENC   =      -691.52997691
  -exchange      EXHF   =        33.21970342
  -V(xc)+E(xc)   XCENC  =       -83.56163818
  PAW double counting   =    102854.41421730  -102753.45883658
  entropy T*S    EENTRO =        -0.00953276
  eigenvalues    EBANDS =       -34.77869439
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89745130 eV

  energy without entropy =      -13.88791853  energy(sigma->0) =      -13.89427371
  exchange ACFDT corr.  =        -0.00970738  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7291
    SETDIJ:  cpu time      1.2424: real time      1.2475
    TRIAL :  cpu time    274.9509: real time    277.1857
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2028: real time      0.2044
    --------------------------------------------
      LOOP:  cpu time    277.1232: real time    279.3702

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2146351E-03  (-0.1536409E-03)
 number of electron      15.0000000 magnetization      -0.0000041
 augmentation part       -0.0026360 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22590178
  -Hartree energ DENC   =      -691.46983917
  -exchange      EXHF   =        33.21881991
  -V(xc)+E(xc)   XCENC  =       -83.56193318
  PAW double counting   =    102860.52707875  -102759.57173472
  entropy T*S    EENTRO =        -0.00954520
  eigenvalues    EBANDS =       -34.83781080
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89766593 eV

  energy without entropy =      -13.88812074  energy(sigma->0) =      -13.89448420
  exchange ACFDT corr.  =        -0.00963735  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7234: real time      0.7288
    SETDIJ:  cpu time      1.2414: real time      1.2465
    TRIAL :  cpu time    274.9402: real time    277.1785
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2025: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    277.1112: real time    279.3616

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1132817E-03  (-0.7835114E-04)
 number of electron      15.0000000 magnetization      -0.0000041
 augmentation part       -0.0026352 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22590178
  -Hartree energ DENC   =      -691.44694423
  -exchange      EXHF   =        33.21832911
  -V(xc)+E(xc)   XCENC  =       -83.56210107
  PAW double counting   =    102869.52020115  -102768.56489574
  entropy T*S    EENTRO =        -0.00955173
  eigenvalues    EBANDS =       -34.86010927
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89777921 eV

  energy without entropy =      -13.88822748  energy(sigma->0) =      -13.89459530
  exchange ACFDT corr.  =        -0.00964537  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7241: real time      0.7295
    SETDIJ:  cpu time      1.2436: real time      1.2487
    TRIAL :  cpu time    275.7302: real time    277.9687
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2028: real time      0.2045
    --------------------------------------------
      LOOP:  cpu time    277.9040: real time    280.1548

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5687104E-04  (-0.3504160E-04)
 number of electron      15.0000000 magnetization      -0.0000041
 augmentation part       -0.0026330 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22590178
  -Hartree energ DENC   =      -691.45568243
  -exchange      EXHF   =        33.21824294
  -V(xc)+E(xc)   XCENC  =       -83.56213234
  PAW double counting   =    102881.55041866  -102780.59516527
  entropy T*S    EENTRO =        -0.00955123
  eigenvalues    EBANDS =       -34.85125195
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89783609 eV

  energy without entropy =      -13.88828486  energy(sigma->0) =      -13.89465234
  exchange ACFDT corr.  =        -0.00964726  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7294
    SETDIJ:  cpu time      1.2451: real time      1.2502
    TRIAL :  cpu time    274.8630: real time    277.0893
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2029: real time      0.2045
    --------------------------------------------
      LOOP:  cpu time    277.0385: real time    279.2769

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2568231E-04  (-0.1743499E-04)
 number of electron      15.0000000 magnetization      -0.0000041
 augmentation part       -0.0026293 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22590178
  -Hartree energ DENC   =      -691.46918003
  -exchange      EXHF   =        33.21834193
  -V(xc)+E(xc)   XCENC  =       -83.56209920
  PAW double counting   =    102895.88423807  -102794.92904375
  entropy T*S    EENTRO =        -0.00954913
  eigenvalues    EBANDS =       -34.83785359
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89786177 eV

  energy without entropy =      -13.88831264  energy(sigma->0) =      -13.89467872
  exchange ACFDT corr.  =        -0.00964298  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7295
    SETDIJ:  cpu time      1.2430: real time      1.2480
    TRIAL :  cpu time    275.3015: real time    277.5374
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2033: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time    277.4752: real time    279.7231

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1278207E-04  (-0.9839091E-05)
 number of electron      15.0000000 magnetization      -0.0000041
 augmentation part       -0.0026248 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22590178
  -Hartree energ DENC   =      -691.47739072
  -exchange      EXHF   =        33.21845597
  -V(xc)+E(xc)   XCENC  =       -83.56205908
  PAW double counting   =    102910.33905724  -102809.38388316
  entropy T*S    EENTRO =        -0.00955052
  eigenvalues    EBANDS =       -34.82979170
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89787455 eV

  energy without entropy =      -13.88832403  energy(sigma->0) =      -13.89469104
  exchange ACFDT corr.  =        -0.00963821  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7290
    SETDIJ:  cpu time      1.2406: real time      1.2457
    TRIAL :  cpu time    274.9784: real time    277.2083
    CORREC:  cpu time      0.0028: real time      0.0029
    EDDIAG:  cpu time    274.9824: real time    277.1788
    CHARGE:  cpu time      0.2029: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time    552.1313: real time    556.5697

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8048170E-05  (-0.6774049E-05)
 number of electron      15.0000000 magnetization      -0.0000041
 augmentation part       -0.0026201 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       393.22590178
  -Hartree energ DENC   =      -691.48207557
  -exchange      EXHF   =        33.21852434
  -V(xc)+E(xc)   XCENC  =       -83.56203552
  PAW double counting   =    102923.18663813  -102822.23146000
  entropy T*S    EENTRO =        -0.00955376
  eigenvalues    EBANDS =       -34.82520603
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89788260 eV

  energy without entropy =      -13.88832884  energy(sigma->0) =      -13.89469801
  exchange ACFDT corr.  =        -0.00963766  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9800


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7509       2 -69.8005       3 -69.8777       4 -69.7804       5 -69.7489
 
 
 
 E-fermi :   3.2775     XC(G=0):  -5.1222     alpha+bet : -8.9779

 Fermi energy:         3.2775270600

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8737      1.00000
      2      -9.9557      1.00000
      3      -8.5759      1.00000
      4      -6.7121      1.00000
      5      -4.3299      1.00000
      6      -1.5545      1.00000
      7       1.6172      1.00000
      8       4.6220     -0.00000
      9       5.3835     -0.00000
     10       7.9151     -0.00000
     11       7.9797     -0.00000
     12      11.8867      0.00000
     13      12.1788      0.00000
     14      16.0869      0.00000
     15      16.2090      0.00000
     16      16.3612      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5732      1.00000
      2      -9.6549      1.00000
      3      -8.2738      1.00000
      4      -6.4075      1.00000
      5      -4.0184      1.00000
      6      -1.2503      1.00000
      7       1.9261      1.00000
      8       4.8856     -0.00000
      9       5.6348     -0.00000
     10       8.1563     -0.00000
     11       8.2169     -0.00000
     12      12.0253      0.00000
     13      12.2830      0.00000
     14      12.4940      0.00000
     15      13.2618      0.00000
     16      14.0692      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5732      1.00000
      2      -9.6549      1.00000
      3      -8.2738      1.00000
      4      -6.4075      1.00000
      5      -4.0184      1.00000
      6      -1.2503      1.00000
      7       1.9261      1.00000
      8       4.8856     -0.00000
      9       5.6348     -0.00000
     10       8.1563     -0.00000
     11       8.2169     -0.00000
     12      12.0253      0.00000
     13      12.2831      0.00000
     14      12.4940      0.00000
     15      13.2625      0.00000
     16      14.0358      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5732      1.00000
      2      -9.6549      1.00000
      3      -8.2738      1.00000
      4      -6.4075      1.00000
      5      -4.0184      1.00000
      6      -1.2503      1.00000
      7       1.9261      1.00000
      8       4.8856     -0.00000
      9       5.6348     -0.00000
     10       8.1563     -0.00000
     11       8.2169     -0.00000
     12      12.0253      0.00000
     13      12.2831      0.00000
     14      12.4940      0.00000
     15      13.2619      0.00000
     16      14.0864      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6715      1.00000
      2      -8.7521      1.00000
      3      -7.3673      1.00000
      4      -5.4939      1.00000
      5      -3.0871      1.00000
      6      -0.3415      1.00000
      7       2.8185      1.00276
      8       5.6261     -0.00000
      9       6.3726     -0.00000
     10       8.0165     -0.00000
     11       8.7640      0.00000
     12       8.9047      0.00000
     13       9.3330      0.00000
     14      10.0836      0.00000
     15      11.5974      0.00000
     16      12.4781      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6715      1.00000
      2      -8.7521      1.00000
      3      -7.3673      1.00000
      4      -5.4939      1.00000
      5      -3.0871      1.00000
      6      -0.3415      1.00000
      7       2.8185      1.00276
      8       5.6261     -0.00000
      9       6.3726     -0.00000
     10       8.0165     -0.00000
     11       8.7640      0.00000
     12       8.9047      0.00000
     13       9.3330      0.00000
     14      10.0836      0.00000
     15      11.5974      0.00000
     16      12.6533      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6715      1.00000
      2      -8.7521      1.00000
      3      -7.3673      1.00000
      4      -5.4939      1.00000
      5      -3.0871      1.00000
      6      -0.3415      1.00000
      7       2.8185      1.00276
      8       5.6261     -0.00000
      9       6.3726     -0.00000
     10       8.0165     -0.00000
     11       8.7640      0.00000
     12       8.9047      0.00000
     13       9.3330      0.00000
     14      10.0836      0.00000
     15      11.5980      0.00000
     16      12.7311      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1664      1.00000
      2      -7.2454      1.00000
      3      -5.8550      1.00000
      4      -3.9738      1.00000
      5      -1.5550      1.00000
      6       1.1249      1.00000
      7       3.5731     -0.02859
      8       4.4335     -0.00000
      9       5.0300     -0.00000
     10       6.0915     -0.00000
     11       7.0856     -0.00000
     12       7.6611     -0.00000
     13       7.8445     -0.00000
     14       9.7557      0.00000
     15      10.1258      0.00000
     16      10.3636      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1664      1.00000
      2      -7.2454      1.00000
      3      -5.8550      1.00000
      4      -3.9738      1.00000
      5      -1.5550      1.00000
      6       1.1249      1.00000
      7       3.5731     -0.02859
      8       4.4335     -0.00000
      9       5.0300     -0.00000
     10       6.0915     -0.00000
     11       7.0856     -0.00000
     12       7.6611     -0.00000
     13       7.8445     -0.00000
     14       9.7557      0.00000
     15      10.1258      0.00000
     16      10.3638      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1664      1.00000
      2      -7.2454      1.00000
      3      -5.8550      1.00000
      4      -3.9738      1.00000
      5      -1.5550      1.00000
      6       1.1249      1.00000
      7       3.5731     -0.02859
      8       4.4335     -0.00000
      9       5.0300     -0.00000
     10       6.0915     -0.00000
     11       7.0856     -0.00000
     12       7.6611     -0.00000
     13       7.8445     -0.00000
     14       9.7557      0.00000
     15      10.1258      0.00000
     16      10.3637      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0523      1.00000
      2      -5.1307      1.00000
      3      -3.7389      1.00000
      4      -1.8762      1.00000
      5      -0.1105      1.00000
      6       0.3574      1.00000
      7       1.2167      1.00000
      8       2.4739      1.00000
      9       3.4011      0.07169
     10       4.2261     -0.00000
     11       6.2333     -0.00000
     12       6.5701     -0.00000
     13       8.6028     -0.00000
     14       9.0275      0.00000
     15       9.3933      0.00000
     16      10.6649      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0523      1.00000
      2      -5.1307      1.00000
      3      -3.7389      1.00000
      4      -1.8762      1.00000
      5      -0.1105      1.00000
      6       0.3574      1.00000
      7       1.2167      1.00000
      8       2.4739      1.00000
      9       3.4011      0.07170
     10       4.2261     -0.00000
     11       6.2333     -0.00000
     12       6.5701     -0.00000
     13       8.6028     -0.00000
     14       9.0275      0.00000
     15       9.3933      0.00000
     16      10.6738      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0523      1.00000
      2      -5.1307      1.00000
      3      -3.7389      1.00000
      4      -1.8762      1.00000
      5      -0.1105      1.00000
      6       0.3574      1.00000
      7       1.2167      1.00000
      8       2.4739      1.00000
      9       3.4011      0.07169
     10       4.2261     -0.00000
     11       6.2333     -0.00000
     12       6.5701     -0.00000
     13       8.6028     -0.00000
     14       9.0275      0.00000
     15       9.3933      0.00000
     16      10.6058      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3434      1.00000
      2      -3.3095      1.00000
      3      -2.4277      1.00000
      4      -2.4114      1.00000
      5      -1.2762      1.00000
      6      -0.8714      1.00000
      7       0.6727      1.00000
      8       1.3810      1.00000
      9       3.3893      0.09885
     10       3.4978     -0.03281
     11       5.7092     -0.00000
     12       6.0380     -0.00000
     13       8.3849     -0.00000
     14       8.8630      0.00000
     15      10.5324      0.00000
     16      10.9884      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3434      1.00000
      2      -3.3095      1.00000
      3      -2.4277      1.00000
      4      -2.4114      1.00000
      5      -1.2762      1.00000
      6      -0.8714      1.00000
      7       0.6727      1.00000
      8       1.3810      1.00000
      9       3.3893      0.09885
     10       3.4978     -0.03281
     11       5.7092     -0.00000
     12       6.0380     -0.00000
     13       8.3849     -0.00000
     14       8.8629      0.00000
     15      10.2846      0.00000
     16      10.5665      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3434      1.00000
      2      -3.3095      1.00000
      3      -2.4277      1.00000
      4      -2.4114      1.00000
      5      -1.2762      1.00000
      6      -0.8714      1.00000
      7       0.6727      1.00000
      8       1.3810      1.00000
      9       3.3893      0.09885
     10       3.4978     -0.03281
     11       5.7092     -0.00000
     12       6.0380     -0.00000
     13       8.3849     -0.00000
     14       8.8629      0.00000
     15      10.3281      0.00000
     16      10.5706      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9721      1.00000
      2      -9.0531      1.00000
      3      -7.6695      1.00000
      4      -5.7984      1.00000
      5      -3.3969      1.00000
      6      -0.6435      1.00000
      7       2.5285      1.00000
      8       5.3971     -0.00000
      9       6.1326     -0.00000
     10       8.6053     -0.00000
     11       8.6276     -0.00000
     12      10.4978      0.00000
     13      10.5475      0.00000
     14      11.0431      0.00000
     15      11.2003      0.00000
     16      12.0631      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9721      1.00000
      2      -9.0531      1.00000
      3      -7.6695      1.00000
      4      -5.7984      1.00000
      5      -3.3969      1.00000
      6      -0.6435      1.00000
      7       2.5285      1.00000
      8       5.3971     -0.00000
      9       6.1326     -0.00000
     10       8.6053     -0.00000
     11       8.6276     -0.00000
     12      10.4978      0.00000
     13      10.5476      0.00000
     14      11.0438      0.00000
     15      11.1984      0.00000
     16      12.1040      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9721      1.00000
      2      -9.0531      1.00000
      3      -7.6695      1.00000
      4      -5.7984      1.00000
      5      -3.3969      1.00000
      6      -0.6435      1.00000
      7       2.5285      1.00000
      8       5.3971     -0.00000
      9       6.1326     -0.00000
     10       8.6053     -0.00000
     11       8.6276     -0.00000
     12      10.4978      0.00000
     13      10.5475      0.00000
     14      11.0431      0.00000
     15      11.1990      0.00000
     16      12.0689      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7687      1.00000
      2      -7.8483      1.00000
      3      -6.4601      1.00000
      4      -4.5811      1.00000
      5      -2.1630      1.00000
      6       0.5546      1.00000
      7       3.6344     -0.01501
      8       5.8625     -0.00000
      9       6.7052     -0.00000
     10       7.0610     -0.00000
     11       7.2062     -0.00000
     12       8.2347     -0.00000
     13       8.8128      0.00000
     14       9.4059      0.00000
     15       9.7922      0.00000
     16       9.9717      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7687      1.00000
      2      -7.8483      1.00000
      3      -6.4601      1.00000
      4      -4.5811      1.00000
      5      -2.1630      1.00000
      6       0.5546      1.00000
      7       3.6344     -0.01501
      8       5.8625     -0.00000
      9       6.7052     -0.00000
     10       7.0610     -0.00000
     11       7.2062     -0.00000
     12       8.2347     -0.00000
     13       8.8129      0.00000
     14       9.4037      0.00000
     15       9.7862      0.00000
     16       9.9705      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7687      1.00000
      2      -7.8483      1.00000
      3      -6.4601      1.00000
      4      -4.5811      1.00000
      5      -2.1630      1.00000
      6       0.5546      1.00000
      7       3.6344     -0.01501
      8       5.8625     -0.00000
      9       6.7052     -0.00000
     10       7.0610     -0.00000
     11       7.2062     -0.00000
     12       8.2347     -0.00000
     13       8.8137      0.00000
     14       9.4110      0.00000
     15       9.7919      0.00000
     16       9.9590      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7687      1.00000
      2      -7.8483      1.00000
      3      -6.4601      1.00000
      4      -4.5811      1.00000
      5      -2.1630      1.00000
      6       0.5546      1.00000
      7       3.6344     -0.01501
      8       5.8625     -0.00000
      9       6.7052     -0.00000
     10       7.0610     -0.00000
     11       7.2062     -0.00000
     12       8.2347     -0.00000
     13       8.8127      0.00000
     14       9.4015      0.00000
     15       9.7889      0.00000
     16       9.9687      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7687      1.00000
      2      -7.8483      1.00000
      3      -6.4601      1.00000
      4      -4.5811      1.00000
      5      -2.1630      1.00000
      6       0.5546      1.00000
      7       3.6344     -0.01501
      8       5.8625     -0.00000
      9       6.7052     -0.00000
     10       7.0610     -0.00000
     11       7.2062     -0.00000
     12       8.2347     -0.00000
     13       8.8128      0.00000
     14       9.4002      0.00000
     15       9.7946      0.00000
     16       9.9588      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7687      1.00000
      2      -7.8483      1.00000
      3      -6.4601      1.00000
      4      -4.5811      1.00000
      5      -2.1630      1.00000
      6       0.5546      1.00000
      7       3.6344     -0.01501
      8       5.8625     -0.00000
      9       6.7052     -0.00000
     10       7.0610     -0.00000
     11       7.2062     -0.00000
     12       8.2347     -0.00000
     13       8.8127      0.00000
     14       9.4003      0.00000
     15       9.7890      0.00000
     16       9.9261      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9587      1.00000
      2      -6.0371      1.00000
      3      -4.6447      1.00000
      4      -2.7645      1.00000
      5      -0.3761      1.00000
      6       1.8243      1.00000
      7       2.4663      1.00000
      8       3.2381      0.66435
      9       4.4408     -0.00000
     10       5.4923     -0.00000
     11       6.1428     -0.00000
     12       7.4822     -0.00000
     13       8.0961     -0.00000
     14       8.3940     -0.00000
     15       8.7025     -0.00000
     16       8.9266      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9587      1.00000
      2      -6.0371      1.00000
      3      -4.6447      1.00000
      4      -2.7645      1.00000
      5      -0.3761      1.00000
      6       1.8243      1.00000
      7       2.4663      1.00000
      8       3.2381      0.66436
      9       4.4408     -0.00000
     10       5.4923     -0.00000
     11       6.1428     -0.00000
     12       7.4822     -0.00000
     13       8.0961     -0.00000
     14       8.3941     -0.00000
     15       8.7024     -0.00000
     16       8.9265      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9587      1.00000
      2      -6.0371      1.00000
      3      -4.6447      1.00000
      4      -2.7645      1.00000
      5      -0.3761      1.00000
      6       1.8243      1.00000
      7       2.4663      1.00000
      8       3.2381      0.66435
      9       4.4408     -0.00000
     10       5.4923     -0.00000
     11       6.1428     -0.00000
     12       7.4822     -0.00000
     13       8.0962     -0.00000
     14       8.3941     -0.00000
     15       8.7026     -0.00000
     16       8.9303      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9587      1.00000
      2      -6.0371      1.00000
      3      -4.6447      1.00000
      4      -2.7645      1.00000
      5      -0.3761      1.00000
      6       1.8243      1.00000
      7       2.4663      1.00000
      8       3.2381      0.66435
      9       4.4408     -0.00000
     10       5.4923     -0.00000
     11       6.1428     -0.00000
     12       7.4822     -0.00000
     13       8.0961     -0.00000
     14       8.3940     -0.00000
     15       8.7023     -0.00000
     16       8.9266      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9587      1.00000
      2      -6.0371      1.00000
      3      -4.6447      1.00000
      4      -2.7645      1.00000
      5      -0.3761      1.00000
      6       1.8243      1.00000
      7       2.4663      1.00000
      8       3.2381      0.66435
      9       4.4408     -0.00000
     10       5.4923     -0.00000
     11       6.1428     -0.00000
     12       7.4822     -0.00000
     13       8.0961     -0.00000
     14       8.3940     -0.00000
     15       8.7023     -0.00000
     16       8.9265      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9587      1.00000
      2      -6.0371      1.00000
      3      -4.6447      1.00000
      4      -2.7645      1.00000
      5      -0.3761      1.00000
      6       1.8243      1.00000
      7       2.4663      1.00000
      8       3.2381      0.66436
      9       4.4408     -0.00000
     10       5.4923     -0.00000
     11       6.1428     -0.00000
     12       7.4822     -0.00000
     13       8.0961     -0.00000
     14       8.3940     -0.00000
     15       8.7023     -0.00000
     16       8.9272      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5356      1.00000
      2      -3.6184      1.00000
      3      -2.2433      1.00000
      4      -1.5167      1.00000
      5      -0.7505      1.00000
      6      -0.3454      1.00000
      7       0.8996      1.00000
      8       2.2970      1.00000
      9       2.8526      1.00525
     10       4.7189     -0.00000
     11       5.0770     -0.00000
     12       6.9266     -0.00000
     13       7.4677     -0.00000
     14       7.7790     -0.00000
     15       8.4278     -0.00000
     16       9.3386      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5356      1.00000
      2      -3.6184      1.00000
      3      -2.2433      1.00000
      4      -1.5167      1.00000
      5      -0.7505      1.00000
      6      -0.3454      1.00000
      7       0.8996      1.00000
      8       2.2970      1.00000
      9       2.8526      1.00525
     10       4.7189     -0.00000
     11       5.0770     -0.00000
     12       6.9266     -0.00000
     13       7.4677     -0.00000
     14       7.7790     -0.00000
     15       8.4278     -0.00000
     16       9.3487      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5356      1.00000
      2      -3.6184      1.00000
      3      -2.2433      1.00000
      4      -1.5167      1.00000
      5      -0.7505      1.00000
      6      -0.3454      1.00000
      7       0.8996      1.00000
      8       2.2970      1.00000
      9       2.8526      1.00525
     10       4.7189     -0.00000
     11       5.0770     -0.00000
     12       6.9266     -0.00000
     13       7.4677     -0.00000
     14       7.7790     -0.00000
     15       8.4282     -0.00000
     16       9.3394      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5356      1.00000
      2      -3.6184      1.00000
      3      -2.2433      1.00000
      4      -1.5167      1.00000
      5      -0.7505      1.00000
      6      -0.3454      1.00000
      7       0.8996      1.00000
      8       2.2970      1.00000
      9       2.8526      1.00525
     10       4.7189     -0.00000
     11       5.0770     -0.00000
     12       6.9266     -0.00000
     13       7.4677     -0.00000
     14       7.7790     -0.00000
     15       8.4278     -0.00000
     16       9.3477      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5356      1.00000
      2      -3.6184      1.00000
      3      -2.2433      1.00000
      4      -1.5167      1.00000
      5      -0.7505      1.00000
      6      -0.3454      1.00000
      7       0.8996      1.00000
      8       2.2970      1.00000
      9       2.8526      1.00525
     10       4.7189     -0.00000
     11       5.0770     -0.00000
     12       6.9266     -0.00000
     13       7.4677     -0.00000
     14       7.7790     -0.00000
     15       8.4279     -0.00000
     16       9.3953      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5356      1.00000
      2      -3.6184      1.00000
      3      -2.2433      1.00000
      4      -1.5167      1.00000
      5      -0.7505      1.00000
      6      -0.3454      1.00000
      7       0.8996      1.00000
      8       2.2970      1.00000
      9       2.8526      1.00525
     10       4.7189     -0.00000
     11       5.0770     -0.00000
     12       6.9266     -0.00000
     13       7.4677     -0.00000
     14       7.7790     -0.00000
     15       8.4278     -0.00000
     16       9.3330      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2601      1.00000
      2      -6.3388      1.00000
      3      -4.9472      1.00000
      4      -3.0646      1.00000
      5      -0.6532      1.00000
      6       1.9748      1.00000
      7       4.2759     -0.00000
      8       4.6948     -0.00000
      9       5.3061     -0.00000
     10       5.5842     -0.00000
     11       6.0967     -0.00000
     12       6.6034     -0.00000
     13       7.1311     -0.00000
     14       7.8386     -0.00000
     15       8.4080     -0.00000
     16       8.7109     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2601      1.00000
      2      -6.3388      1.00000
      3      -4.9472      1.00000
      4      -3.0646      1.00000
      5      -0.6532      1.00000
      6       1.9748      1.00000
      7       4.2759     -0.00000
      8       4.6948     -0.00000
      9       5.3061     -0.00000
     10       5.5842     -0.00000
     11       6.0967     -0.00000
     12       6.6034     -0.00000
     13       7.1311     -0.00000
     14       7.8407     -0.00000
     15       8.4077     -0.00000
     16       8.7980      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2601      1.00000
      2      -6.3388      1.00000
      3      -4.9472      1.00000
      4      -3.0646      1.00000
      5      -0.6532      1.00000
      6       1.9748      1.00000
      7       4.2759     -0.00000
      8       4.6948     -0.00000
      9       5.3061     -0.00000
     10       5.5842     -0.00000
     11       6.0967     -0.00000
     12       6.6034     -0.00000
     13       7.1311     -0.00000
     14       7.8384     -0.00000
     15       8.4091     -0.00000
     16       8.6915     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1388      1.00000
      2      -4.2197      1.00000
      3      -2.8343      1.00000
      4      -0.9828      1.00000
      5       0.7840      1.00000
      6       1.2231      1.00000
      7       2.0670      1.00000
      8       3.2401      0.65581
      9       3.7237     -0.00353
     10       4.2762     -0.00000
     11       4.7139     -0.00000
     12       5.1781     -0.00000
     13       6.2410     -0.00000
     14       7.2556     -0.00000
     15       7.5908     -0.00000
     16       7.9809     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1388      1.00000
      2      -4.2197      1.00000
      3      -2.8343      1.00000
      4      -0.9828      1.00000
      5       0.7840      1.00000
      6       1.2231      1.00000
      7       2.0670      1.00000
      8       3.2401      0.65582
      9       3.7237     -0.00353
     10       4.2762     -0.00000
     11       4.7139     -0.00000
     12       5.1781     -0.00000
     13       6.2410     -0.00000
     14       7.2556     -0.00000
     15       7.5908     -0.00000
     16       7.9808     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1388      1.00000
      2      -4.2197      1.00000
      3      -2.8343      1.00000
      4      -0.9828      1.00000
      5       0.7840      1.00000
      6       1.2231      1.00000
      7       2.0670      1.00000
      8       3.2401      0.65581
      9       3.7237     -0.00353
     10       4.2762     -0.00000
     11       4.7139     -0.00000
     12       5.1781     -0.00000
     13       6.2410     -0.00000
     14       7.2556     -0.00000
     15       7.5908     -0.00000
     16       7.9808     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1388      1.00000
      2      -4.2197      1.00000
      3      -2.8343      1.00000
      4      -0.9828      1.00000
      5       0.7840      1.00000
      6       1.2231      1.00000
      7       2.0670      1.00000
      8       3.2401      0.65581
      9       3.7237     -0.00353
     10       4.2762     -0.00000
     11       4.7139     -0.00000
     12       5.1781     -0.00000
     13       6.2410     -0.00000
     14       7.2556     -0.00000
     15       7.5908     -0.00000
     16       7.9808     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1388      1.00000
      2      -4.2197      1.00000
      3      -2.8343      1.00000
      4      -0.9828      1.00000
      5       0.7840      1.00000
      6       1.2231      1.00000
      7       2.0670      1.00000
      8       3.2401      0.65581
      9       3.7237     -0.00353
     10       4.2762     -0.00000
     11       4.7139     -0.00000
     12       5.1781     -0.00000
     13       6.2410     -0.00000
     14       7.2556     -0.00000
     15       7.5908     -0.00000
     16       7.9808     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1388      1.00000
      2      -4.2197      1.00000
      3      -2.8343      1.00000
      4      -0.9828      1.00000
      5       0.7840      1.00000
      6       1.2231      1.00000
      7       2.0670      1.00000
      8       3.2401      0.65582
      9       3.7237     -0.00353
     10       4.2762     -0.00000
     11       4.7139     -0.00000
     12       5.1781     -0.00000
     13       6.2410     -0.00000
     14       7.2556     -0.00000
     15       7.5908     -0.00000
     16       7.9808     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4270      1.00000
      2      -2.3889      1.00000
      3      -1.5158      1.00000
      4      -1.5047      1.00000
      5      -0.3925      1.00000
      6       0.0113      1.00000
      7       1.5320      1.00000
      8       2.2185      1.00000
      9       3.3713      0.14694
     10       3.6925     -0.00627
     11       4.4180     -0.00000
     12       5.1240     -0.00000
     13       6.0874     -0.00000
     14       6.6794     -0.00000
     15       6.9359     -0.00000
     16       7.6726     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4270      1.00000
      2      -2.3889      1.00000
      3      -1.5158      1.00000
      4      -1.5047      1.00000
      5      -0.3925      1.00000
      6       0.0113      1.00000
      7       1.5320      1.00000
      8       2.2185      1.00000
      9       3.3713      0.14694
     10       3.6925     -0.00627
     11       4.4180     -0.00000
     12       5.1240     -0.00000
     13       6.0874     -0.00000
     14       6.6794     -0.00000
     15       6.9359     -0.00000
     16       7.6726     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4270      1.00000
      2      -2.3889      1.00000
      3      -1.5158      1.00000
      4      -1.5047      1.00000
      5      -0.3925      1.00000
      6       0.0113      1.00000
      7       1.5320      1.00000
      8       2.2185      1.00000
      9       3.3713      0.14694
     10       3.6925     -0.00627
     11       4.4180     -0.00000
     12       5.1240     -0.00000
     13       6.0874     -0.00000
     14       6.6794     -0.00000
     15       6.9359     -0.00000
     16       7.6726     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7047      1.00000
      2      -1.8021      1.00000
      3      -0.4711      1.00000
      4       0.2727      1.00000
      5       0.3234      1.00000
      6       0.9301      1.00000
      7       1.1250      1.00000
      8       1.4152      1.00000
      9       2.5489      1.00000
     10       2.5749      1.00000
     11       4.4236     -0.00000
     12       4.4587     -0.00000
     13       5.0754     -0.00000
     14       6.4654     -0.00000
     15       6.9648     -0.00000
     16       6.9922     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7047      1.00000
      2      -1.8021      1.00000
      3      -0.4711      1.00000
      4       0.2727      1.00000
      5       0.3234      1.00000
      6       0.9301      1.00000
      7       1.1250      1.00000
      8       1.4152      1.00000
      9       2.5489      1.00000
     10       2.5749      1.00000
     11       4.4236     -0.00000
     12       4.4587     -0.00000
     13       5.0754     -0.00000
     14       6.4654     -0.00000
     15       6.9648     -0.00000
     16       6.9922     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7047      1.00000
      2      -1.8021      1.00000
      3      -0.4711      1.00000
      4       0.2727      1.00000
      5       0.3234      1.00000
      6       0.9301      1.00000
      7       1.1250      1.00000
      8       1.4152      1.00000
      9       2.5489      1.00000
     10       2.5749      1.00000
     11       4.4236     -0.00000
     12       4.4587     -0.00000
     13       5.0754     -0.00000
     14       6.4654     -0.00000
     15       6.9648     -0.00000
     16       6.9922     -0.00000
 Fermi energy:         3.2775270600

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8737      1.00000
      2      -9.9557      1.00000
      3      -8.5759      1.00000
      4      -6.7121      1.00000
      5      -4.3299      1.00000
      6      -1.5545      1.00000
      7       1.6172      1.00000
      8       4.6220     -0.00000
      9       5.3835     -0.00000
     10       7.9151     -0.00000
     11       7.9797     -0.00000
     12      11.8867      0.00000
     13      12.1788      0.00000
     14      16.0894      0.00000
     15      16.1597      0.00000
     16      16.6428      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5732      1.00000
      2      -9.6549      1.00000
      3      -8.2738      1.00000
      4      -6.4075      1.00000
      5      -4.0184      1.00000
      6      -1.2503      1.00000
      7       1.9261      1.00000
      8       4.8856     -0.00000
      9       5.6348     -0.00000
     10       8.1564     -0.00000
     11       8.2169     -0.00000
     12      12.0253      0.00000
     13      12.2831      0.00000
     14      12.4940      0.00000
     15      13.2618      0.00000
     16      14.1661      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5732      1.00000
      2      -9.6549      1.00000
      3      -8.2738      1.00000
      4      -6.4075      1.00000
      5      -4.0184      1.00000
      6      -1.2503      1.00000
      7       1.9261      1.00000
      8       4.8856     -0.00000
      9       5.6348     -0.00000
     10       8.1564     -0.00000
     11       8.2169     -0.00000
     12      12.0253      0.00000
     13      12.2831      0.00000
     14      12.4940      0.00000
     15      13.2616      0.00000
     16      14.0344      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5732      1.00000
      2      -9.6549      1.00000
      3      -8.2738      1.00000
      4      -6.4075      1.00000
      5      -4.0184      1.00000
      6      -1.2503      1.00000
      7       1.9261      1.00000
      8       4.8856     -0.00000
      9       5.6348     -0.00000
     10       8.1564     -0.00000
     11       8.2169     -0.00000
     12      12.0253      0.00000
     13      12.2831      0.00000
     14      12.4940      0.00000
     15      13.2619      0.00000
     16      14.1386      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6715      1.00000
      2      -8.7521      1.00000
      3      -7.3673      1.00000
      4      -5.4939      1.00000
      5      -3.0871      1.00000
      6      -0.3415      1.00000
      7       2.8185      1.00276
      8       5.6261     -0.00000
      9       6.3726     -0.00000
     10       8.0165     -0.00000
     11       8.7640      0.00000
     12       8.9047      0.00000
     13       9.3330      0.00000
     14      10.0836      0.00000
     15      11.6187      0.00000
     16      12.5169      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6715      1.00000
      2      -8.7521      1.00000
      3      -7.3673      1.00000
      4      -5.4939      1.00000
      5      -3.0871      1.00000
      6      -0.3415      1.00000
      7       2.8185      1.00276
      8       5.6261     -0.00000
      9       6.3726     -0.00000
     10       8.0165     -0.00000
     11       8.7640      0.00000
     12       8.9047      0.00000
     13       9.3330      0.00000
     14      10.0836      0.00000
     15      11.5974      0.00000
     16      12.7102      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6715      1.00000
      2      -8.7521      1.00000
      3      -7.3673      1.00000
      4      -5.4939      1.00000
      5      -3.0871      1.00000
      6      -0.3415      1.00000
      7       2.8185      1.00276
      8       5.6261     -0.00000
      9       6.3726     -0.00000
     10       8.0165     -0.00000
     11       8.7640      0.00000
     12       8.9047      0.00000
     13       9.3330      0.00000
     14      10.0836      0.00000
     15      11.5974      0.00000
     16      12.4194      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1664      1.00000
      2      -7.2454      1.00000
      3      -5.8550      1.00000
      4      -3.9738      1.00000
      5      -1.5550      1.00000
      6       1.1249      1.00000
      7       3.5731     -0.02859
      8       4.4334     -0.00000
      9       5.0300     -0.00000
     10       6.0915     -0.00000
     11       7.0856     -0.00000
     12       7.6611     -0.00000
     13       7.8445     -0.00000
     14       9.7557      0.00000
     15      10.1258      0.00000
     16      10.3636      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1664      1.00000
      2      -7.2454      1.00000
      3      -5.8550      1.00000
      4      -3.9738      1.00000
      5      -1.5550      1.00000
      6       1.1249      1.00000
      7       3.5731     -0.02859
      8       4.4334     -0.00000
      9       5.0300     -0.00000
     10       6.0915     -0.00000
     11       7.0856     -0.00000
     12       7.6611     -0.00000
     13       7.8445     -0.00000
     14       9.7557      0.00000
     15      10.1258      0.00000
     16      10.3635      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1664      1.00000
      2      -7.2454      1.00000
      3      -5.8550      1.00000
      4      -3.9738      1.00000
      5      -1.5550      1.00000
      6       1.1249      1.00000
      7       3.5731     -0.02859
      8       4.4334     -0.00000
      9       5.0300     -0.00000
     10       6.0915     -0.00000
     11       7.0856     -0.00000
     12       7.6611     -0.00000
     13       7.8445     -0.00000
     14       9.7557      0.00000
     15      10.1258      0.00000
     16      10.3636      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0523      1.00000
      2      -5.1307      1.00000
      3      -3.7389      1.00000
      4      -1.8762      1.00000
      5      -0.1105      1.00000
      6       0.3573      1.00000
      7       1.2167      1.00000
      8       2.4739      1.00000
      9       3.4011      0.07170
     10       4.2261     -0.00000
     11       6.2333     -0.00000
     12       6.5701     -0.00000
     13       8.6028     -0.00000
     14       9.0275      0.00000
     15       9.3933      0.00000
     16      10.5666      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0523      1.00000
      2      -5.1307      1.00000
      3      -3.7389      1.00000
      4      -1.8762      1.00000
      5      -0.1105      1.00000
      6       0.3573      1.00000
      7       1.2167      1.00000
      8       2.4739      1.00000
      9       3.4011      0.07170
     10       4.2261     -0.00000
     11       6.2333     -0.00000
     12       6.5701     -0.00000
     13       8.6028     -0.00000
     14       9.0275      0.00000
     15       9.3933      0.00000
     16      10.6402      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0523      1.00000
      2      -5.1307      1.00000
      3      -3.7389      1.00000
      4      -1.8762      1.00000
      5      -0.1105      1.00000
      6       0.3573      1.00000
      7       1.2167      1.00000
      8       2.4739      1.00000
      9       3.4011      0.07170
     10       4.2261     -0.00000
     11       6.2333     -0.00000
     12       6.5701     -0.00000
     13       8.6028     -0.00000
     14       9.0275      0.00000
     15       9.3933      0.00000
     16      10.5403      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3434      1.00000
      2      -3.3095      1.00000
      3      -2.4277      1.00000
      4      -2.4114      1.00000
      5      -1.2762      1.00000
      6      -0.8714      1.00000
      7       0.6727      1.00000
      8       1.3810      1.00000
      9       3.3893      0.09885
     10       3.4978     -0.03281
     11       5.7092     -0.00000
     12       6.0380     -0.00000
     13       8.3849     -0.00000
     14       8.8630      0.00000
     15      10.3875      0.00000
     16      10.6716      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3434      1.00000
      2      -3.3095      1.00000
      3      -2.4277      1.00000
      4      -2.4114      1.00000
      5      -1.2762      1.00000
      6      -0.8714      1.00000
      7       0.6727      1.00000
      8       1.3810      1.00000
      9       3.3893      0.09886
     10       3.4978     -0.03281
     11       5.7092     -0.00000
     12       6.0380     -0.00000
     13       8.3849     -0.00000
     14       8.8629      0.00000
     15      10.3110      0.00000
     16      10.5665      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3434      1.00000
      2      -3.3095      1.00000
      3      -2.4277      1.00000
      4      -2.4114      1.00000
      5      -1.2762      1.00000
      6      -0.8714      1.00000
      7       0.6727      1.00000
      8       1.3810      1.00000
      9       3.3893      0.09886
     10       3.4978     -0.03281
     11       5.7092     -0.00000
     12       6.0380     -0.00000
     13       8.3849     -0.00000
     14       8.8629      0.00000
     15      10.3152      0.00000
     16      10.5664      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9721      1.00000
      2      -9.0531      1.00000
      3      -7.6695      1.00000
      4      -5.7984      1.00000
      5      -3.3969      1.00000
      6      -0.6435      1.00000
      7       2.5285      1.00000
      8       5.3971     -0.00000
      9       6.1326     -0.00000
     10       8.6053     -0.00000
     11       8.6276     -0.00000
     12      10.4978      0.00000
     13      10.5475      0.00000
     14      11.0432      0.00000
     15      11.1985      0.00000
     16      12.0714      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9721      1.00000
      2      -9.0531      1.00000
      3      -7.6695      1.00000
      4      -5.7984      1.00000
      5      -3.3969      1.00000
      6      -0.6435      1.00000
      7       2.5285      1.00000
      8       5.3971     -0.00000
      9       6.1326     -0.00000
     10       8.6053     -0.00000
     11       8.6276     -0.00000
     12      10.4979      0.00000
     13      10.5475      0.00000
     14      11.0431      0.00000
     15      11.1988      0.00000
     16      12.0645      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9721      1.00000
      2      -9.0531      1.00000
      3      -7.6695      1.00000
      4      -5.7984      1.00000
      5      -3.3969      1.00000
      6      -0.6435      1.00000
      7       2.5285      1.00000
      8       5.3971     -0.00000
      9       6.1326     -0.00000
     10       8.6053     -0.00000
     11       8.6276     -0.00000
     12      10.4978      0.00000
     13      10.5475      0.00000
     14      11.0432      0.00000
     15      11.1984      0.00000
     16      12.1089      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7687      1.00000
      2      -7.8483      1.00000
      3      -6.4601      1.00000
      4      -4.5811      1.00000
      5      -2.1630      1.00000
      6       0.5546      1.00000
      7       3.6344     -0.01501
      8       5.8625     -0.00000
      9       6.7052     -0.00000
     10       7.0610     -0.00000
     11       7.2062     -0.00000
     12       8.2347     -0.00000
     13       8.8127      0.00000
     14       9.4003      0.00000
     15       9.7904      0.00000
     16       9.9629      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7687      1.00000
      2      -7.8483      1.00000
      3      -6.4601      1.00000
      4      -4.5811      1.00000
      5      -2.1630      1.00000
      6       0.5546      1.00000
      7       3.6344     -0.01501
      8       5.8625     -0.00000
      9       6.7052     -0.00000
     10       7.0610     -0.00000
     11       7.2062     -0.00000
     12       8.2347     -0.00000
     13       8.8127      0.00000
     14       9.4017      0.00000
     15       9.7931      0.00000
     16       9.9629      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7687      1.00000
      2      -7.8483      1.00000
      3      -6.4601      1.00000
      4      -4.5811      1.00000
      5      -2.1630      1.00000
      6       0.5546      1.00000
      7       3.6344     -0.01501
      8       5.8625     -0.00000
      9       6.7052     -0.00000
     10       7.0610     -0.00000
     11       7.2062     -0.00000
     12       8.2347     -0.00000
     13       8.8127      0.00000
     14       9.4108      0.00000
     15       9.7928      0.00000
     16       9.9680      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7687      1.00000
      2      -7.8483      1.00000
      3      -6.4601      1.00000
      4      -4.5811      1.00000
      5      -2.1630      1.00000
      6       0.5546      1.00000
      7       3.6344     -0.01501
      8       5.8625     -0.00000
      9       6.7052     -0.00000
     10       7.0610     -0.00000
     11       7.2062     -0.00000
     12       8.2347     -0.00000
     13       8.8140      0.00000
     14       9.4033      0.00000
     15       9.7922      0.00000
     16       9.9713      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7687      1.00000
      2      -7.8483      1.00000
      3      -6.4601      1.00000
      4      -4.5811      1.00000
      5      -2.1630      1.00000
      6       0.5546      1.00000
      7       3.6344     -0.01501
      8       5.8625     -0.00000
      9       6.7052     -0.00000
     10       7.0610     -0.00000
     11       7.2062     -0.00000
     12       8.2347     -0.00000
     13       8.8129      0.00000
     14       9.4002      0.00000
     15       9.7859      0.00000
     16       9.9683      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7687      1.00000
      2      -7.8483      1.00000
      3      -6.4601      1.00000
      4      -4.5811      1.00000
      5      -2.1630      1.00000
      6       0.5546      1.00000
      7       3.6344     -0.01501
      8       5.8625     -0.00000
      9       6.7052     -0.00000
     10       7.0610     -0.00000
     11       7.2062     -0.00000
     12       8.2347     -0.00000
     13       8.8127      0.00000
     14       9.4030      0.00000
     15       9.7981      0.00000
     16       9.9604      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9587      1.00000
      2      -6.0371      1.00000
      3      -4.6447      1.00000
      4      -2.7645      1.00000
      5      -0.3761      1.00000
      6       1.8243      1.00000
      7       2.4663      1.00000
      8       3.2381      0.66437
      9       4.4408     -0.00000
     10       5.4923     -0.00000
     11       6.1428     -0.00000
     12       7.4822     -0.00000
     13       8.0961     -0.00000
     14       8.3940     -0.00000
     15       8.7024     -0.00000
     16       8.9265      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9587      1.00000
      2      -6.0371      1.00000
      3      -4.6447      1.00000
      4      -2.7645      1.00000
      5      -0.3761      1.00000
      6       1.8243      1.00000
      7       2.4663      1.00000
      8       3.2381      0.66436
      9       4.4408     -0.00000
     10       5.4923     -0.00000
     11       6.1428     -0.00000
     12       7.4822     -0.00000
     13       8.0961     -0.00000
     14       8.3940     -0.00000
     15       8.7024     -0.00000
     16       8.9266      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9587      1.00000
      2      -6.0371      1.00000
      3      -4.6447      1.00000
      4      -2.7645      1.00000
      5      -0.3761      1.00000
      6       1.8243      1.00000
      7       2.4663      1.00000
      8       3.2381      0.66437
      9       4.4408     -0.00000
     10       5.4923     -0.00000
     11       6.1428     -0.00000
     12       7.4822     -0.00000
     13       8.0961     -0.00000
     14       8.3941     -0.00000
     15       8.7024     -0.00000
     16       8.9266      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9587      1.00000
      2      -6.0371      1.00000
      3      -4.6447      1.00000
      4      -2.7645      1.00000
      5      -0.3761      1.00000
      6       1.8243      1.00000
      7       2.4663      1.00000
      8       3.2381      0.66437
      9       4.4408     -0.00000
     10       5.4923     -0.00000
     11       6.1428     -0.00000
     12       7.4822     -0.00000
     13       8.0961     -0.00000
     14       8.3940     -0.00000
     15       8.7024     -0.00000
     16       8.9268      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9587      1.00000
      2      -6.0371      1.00000
      3      -4.6447      1.00000
      4      -2.7645      1.00000
      5      -0.3761      1.00000
      6       1.8243      1.00000
      7       2.4663      1.00000
      8       3.2381      0.66437
      9       4.4408     -0.00000
     10       5.4923     -0.00000
     11       6.1428     -0.00000
     12       7.4822     -0.00000
     13       8.0961     -0.00000
     14       8.3940     -0.00000
     15       8.7023     -0.00000
     16       8.9265      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9587      1.00000
      2      -6.0371      1.00000
      3      -4.6447      1.00000
      4      -2.7645      1.00000
      5      -0.3761      1.00000
      6       1.8243      1.00000
      7       2.4663      1.00000
      8       3.2381      0.66436
      9       4.4408     -0.00000
     10       5.4923     -0.00000
     11       6.1428     -0.00000
     12       7.4822     -0.00000
     13       8.0961     -0.00000
     14       8.3941     -0.00000
     15       8.7024     -0.00000
     16       8.9270      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5356      1.00000
      2      -3.6184      1.00000
      3      -2.2433      1.00000
      4      -1.5167      1.00000
      5      -0.7505      1.00000
      6      -0.3454      1.00000
      7       0.8996      1.00000
      8       2.2970      1.00000
      9       2.8526      1.00525
     10       4.7189     -0.00000
     11       5.0770     -0.00000
     12       6.9266     -0.00000
     13       7.4677     -0.00000
     14       7.7790     -0.00000
     15       8.4278     -0.00000
     16       9.3384      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5356      1.00000
      2      -3.6184      1.00000
      3      -2.2433      1.00000
      4      -1.5167      1.00000
      5      -0.7505      1.00000
      6      -0.3454      1.00000
      7       0.8996      1.00000
      8       2.2970      1.00000
      9       2.8526      1.00525
     10       4.7189     -0.00000
     11       5.0770     -0.00000
     12       6.9266     -0.00000
     13       7.4677     -0.00000
     14       7.7790     -0.00000
     15       8.4278     -0.00000
     16       9.3536      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5356      1.00000
      2      -3.6184      1.00000
      3      -2.2433      1.00000
      4      -1.5167      1.00000
      5      -0.7505      1.00000
      6      -0.3454      1.00000
      7       0.8996      1.00000
      8       2.2970      1.00000
      9       2.8526      1.00525
     10       4.7189     -0.00000
     11       5.0770     -0.00000
     12       6.9266     -0.00000
     13       7.4677     -0.00000
     14       7.7790     -0.00000
     15       8.4279     -0.00000
     16       9.3551      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5356      1.00000
      2      -3.6184      1.00000
      3      -2.2433      1.00000
      4      -1.5167      1.00000
      5      -0.7505      1.00000
      6      -0.3454      1.00000
      7       0.8996      1.00000
      8       2.2970      1.00000
      9       2.8526      1.00525
     10       4.7189     -0.00000
     11       5.0770     -0.00000
     12       6.9266     -0.00000
     13       7.4677     -0.00000
     14       7.7790     -0.00000
     15       8.4279     -0.00000
     16       9.3327      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5356      1.00000
      2      -3.6184      1.00000
      3      -2.2433      1.00000
      4      -1.5167      1.00000
      5      -0.7505      1.00000
      6      -0.3454      1.00000
      7       0.8996      1.00000
      8       2.2970      1.00000
      9       2.8526      1.00525
     10       4.7189     -0.00000
     11       5.0770     -0.00000
     12       6.9266     -0.00000
     13       7.4677     -0.00000
     14       7.7790     -0.00000
     15       8.4278     -0.00000
     16       9.3324      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5356      1.00000
      2      -3.6184      1.00000
      3      -2.2433      1.00000
      4      -1.5167      1.00000
      5      -0.7505      1.00000
      6      -0.3454      1.00000
      7       0.8996      1.00000
      8       2.2970      1.00000
      9       2.8526      1.00525
     10       4.7189     -0.00000
     11       5.0770     -0.00000
     12       6.9266     -0.00000
     13       7.4677     -0.00000
     14       7.7790     -0.00000
     15       8.4279     -0.00000
     16       9.3422      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2601      1.00000
      2      -6.3388      1.00000
      3      -4.9472      1.00000
      4      -3.0646      1.00000
      5      -0.6532      1.00000
      6       1.9748      1.00000
      7       4.2759     -0.00000
      8       4.6948     -0.00000
      9       5.3061     -0.00000
     10       5.5842     -0.00000
     11       6.0967     -0.00000
     12       6.6034     -0.00000
     13       7.1311     -0.00000
     14       7.8396     -0.00000
     15       8.4087     -0.00000
     16       8.7991      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2601      1.00000
      2      -6.3388      1.00000
      3      -4.9472      1.00000
      4      -3.0646      1.00000
      5      -0.6532      1.00000
      6       1.9748      1.00000
      7       4.2759     -0.00000
      8       4.6948     -0.00000
      9       5.3061     -0.00000
     10       5.5842     -0.00000
     11       6.0967     -0.00000
     12       6.6034     -0.00000
     13       7.1311     -0.00000
     14       7.8388     -0.00000
     15       8.4078     -0.00000
     16       8.7095     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2601      1.00000
      2      -6.3388      1.00000
      3      -4.9472      1.00000
      4      -3.0646      1.00000
      5      -0.6532      1.00000
      6       1.9748      1.00000
      7       4.2759     -0.00000
      8       4.6948     -0.00000
      9       5.3061     -0.00000
     10       5.5842     -0.00000
     11       6.0967     -0.00000
     12       6.6034     -0.00000
     13       7.1311     -0.00000
     14       7.8392     -0.00000
     15       8.4077     -0.00000
     16       8.8480      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1388      1.00000
      2      -4.2197      1.00000
      3      -2.8343      1.00000
      4      -0.9828      1.00000
      5       0.7840      1.00000
      6       1.2231      1.00000
      7       2.0670      1.00000
      8       3.2401      0.65583
      9       3.7237     -0.00353
     10       4.2762     -0.00000
     11       4.7139     -0.00000
     12       5.1781     -0.00000
     13       6.2410     -0.00000
     14       7.2556     -0.00000
     15       7.5908     -0.00000
     16       7.9808     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1388      1.00000
      2      -4.2197      1.00000
      3      -2.8343      1.00000
      4      -0.9828      1.00000
      5       0.7840      1.00000
      6       1.2231      1.00000
      7       2.0670      1.00000
      8       3.2401      0.65583
      9       3.7237     -0.00353
     10       4.2762     -0.00000
     11       4.7139     -0.00000
     12       5.1781     -0.00000
     13       6.2410     -0.00000
     14       7.2556     -0.00000
     15       7.5908     -0.00000
     16       7.9808     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1388      1.00000
      2      -4.2197      1.00000
      3      -2.8343      1.00000
      4      -0.9828      1.00000
      5       0.7840      1.00000
      6       1.2231      1.00000
      7       2.0670      1.00000
      8       3.2401      0.65582
      9       3.7237     -0.00353
     10       4.2762     -0.00000
     11       4.7139     -0.00000
     12       5.1781     -0.00000
     13       6.2410     -0.00000
     14       7.2556     -0.00000
     15       7.5908     -0.00000
     16       7.9808     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1388      1.00000
      2      -4.2197      1.00000
      3      -2.8343      1.00000
      4      -0.9828      1.00000
      5       0.7840      1.00000
      6       1.2231      1.00000
      7       2.0670      1.00000
      8       3.2401      0.65582
      9       3.7237     -0.00353
     10       4.2762     -0.00000
     11       4.7139     -0.00000
     12       5.1781     -0.00000
     13       6.2410     -0.00000
     14       7.2556     -0.00000
     15       7.5908     -0.00000
     16       7.9808     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1388      1.00000
      2      -4.2197      1.00000
      3      -2.8343      1.00000
      4      -0.9828      1.00000
      5       0.7840      1.00000
      6       1.2231      1.00000
      7       2.0670      1.00000
      8       3.2401      0.65582
      9       3.7237     -0.00353
     10       4.2762     -0.00000
     11       4.7139     -0.00000
     12       5.1781     -0.00000
     13       6.2410     -0.00000
     14       7.2556     -0.00000
     15       7.5908     -0.00000
     16       7.9808     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1388      1.00000
      2      -4.2197      1.00000
      3      -2.8343      1.00000
      4      -0.9828      1.00000
      5       0.7840      1.00000
      6       1.2231      1.00000
      7       2.0670      1.00000
      8       3.2401      0.65583
      9       3.7237     -0.00353
     10       4.2762     -0.00000
     11       4.7139     -0.00000
     12       5.1781     -0.00000
     13       6.2410     -0.00000
     14       7.2556     -0.00000
     15       7.5908     -0.00000
     16       7.9808     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4270      1.00000
      2      -2.3889      1.00000
      3      -1.5158      1.00000
      4      -1.5047      1.00000
      5      -0.3925      1.00000
      6       0.0113      1.00000
      7       1.5320      1.00000
      8       2.2185      1.00000
      9       3.3713      0.14694
     10       3.6925     -0.00627
     11       4.4180     -0.00000
     12       5.1240     -0.00000
     13       6.0874     -0.00000
     14       6.6794     -0.00000
     15       6.9359     -0.00000
     16       7.6726     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4270      1.00000
      2      -2.3889      1.00000
      3      -1.5158      1.00000
      4      -1.5047      1.00000
      5      -0.3925      1.00000
      6       0.0113      1.00000
      7       1.5320      1.00000
      8       2.2185      1.00000
      9       3.3713      0.14694
     10       3.6925     -0.00627
     11       4.4180     -0.00000
     12       5.1240     -0.00000
     13       6.0874     -0.00000
     14       6.6794     -0.00000
     15       6.9359     -0.00000
     16       7.6726     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4270      1.00000
      2      -2.3889      1.00000
      3      -1.5158      1.00000
      4      -1.5047      1.00000
      5      -0.3925      1.00000
      6       0.0113      1.00000
      7       1.5320      1.00000
      8       2.2185      1.00000
      9       3.3713      0.14694
     10       3.6925     -0.00627
     11       4.4180     -0.00000
     12       5.1240     -0.00000
     13       6.0874     -0.00000
     14       6.6794     -0.00000
     15       6.9359     -0.00000
     16       7.6726     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7047      1.00000
      2      -1.8021      1.00000
      3      -0.4711      1.00000
      4       0.2727      1.00000
      5       0.3234      1.00000
      6       0.9301      1.00000
      7       1.1250      1.00000
      8       1.4152      1.00000
      9       2.5489      1.00000
     10       2.5749      1.00000
     11       4.4236     -0.00000
     12       4.4587     -0.00000
     13       5.0754     -0.00000
     14       6.4654     -0.00000
     15       6.9648     -0.00000
     16       6.9922     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7047      1.00000
      2      -1.8021      1.00000
      3      -0.4711      1.00000
      4       0.2727      1.00000
      5       0.3234      1.00000
      6       0.9301      1.00000
      7       1.1250      1.00000
      8       1.4152      1.00000
      9       2.5489      1.00000
     10       2.5749      1.00000
     11       4.4236     -0.00000
     12       4.4587     -0.00000
     13       5.0754     -0.00000
     14       6.4654     -0.00000
     15       6.9648     -0.00000
     16       6.9922     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7047      1.00000
      2      -1.8021      1.00000
      3      -0.4711      1.00000
      4       0.2727      1.00000
      5       0.3234      1.00000
      6       0.9301      1.00000
      7       1.1250      1.00000
      8       1.4152      1.00000
      9       2.5489      1.00000
     10       2.5749      1.00000
     11       4.4236     -0.00000
     12       4.4587     -0.00000
     13       5.0754     -0.00000
     14       6.4654     -0.00000
     15       6.9648     -0.00000
     16       6.9922     -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
117.611 -62.808   0.000  -0.048  -0.000  -0.000  -0.028   0.000
-62.808  33.541  -0.000   0.017   0.000   0.000   0.016  -0.000
  0.000  -0.000   2.103  -0.000  -0.000  -0.326   0.000   0.000
 -0.048   0.017  -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    200.9687: real time    202.3893
    FORNL :  cpu time      0.4542: real time      0.4590
    FORCOR:  cpu time      1.9682: real time      1.9785
    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
 -----------------------------------------------------------------------------------------------
   -.118E-05 0.717E-05 0.182E+03   0.436E-13 0.276E-13 -.181E+03   0.124E-05 -.790E-05 -.128E+01
   -.520E-06 -.526E-05 0.902E+02   -.278E-14 0.239E-14 -.903E+02   0.150E-05 0.565E-05 0.181E+00
   0.531E-06 0.271E-05 -.988E+00   -.134E-12 -.804E-13 0.955E+00   -.598E-06 -.248E-05 0.966E-01
   0.380E-05 -.203E-05 -.911E+02   0.127E-12 0.824E-13 0.911E+02   -.572E-05 0.138E-05 -.630E-01
   0.557E-05 -.105E-04 -.180E+03   -.435E-13 -.288E-13 0.179E+03   -.455E-05 0.114E-04 0.108E+01
 -----------------------------------------------------------------------------------------------
   0.879E-05 -.822E-05 -.175E-01   -.971E-14 0.313E-14 0.000E+00   -.813E-05 0.805E-05 0.991E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000001     -0.123872
      0.00000      0.00000      2.33311         0.000000      0.000000      0.043867
      1.42873      0.82488      4.66621         0.000000      0.000000      0.061650
      2.85746      1.64976      7.01847        -0.000002     -0.000001      0.021756
      0.00000      0.00000      9.39697         0.000001      0.000001     -0.003400
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.007642


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89788260 eV

  energy  without entropy=      -13.88832884  energy(sigma->0) =      -13.89469801
 
 d Force = 0.8217581E-04[ 0.733E-04, 0.910E-04]  d Energy = 0.1017339E-03-0.196E-04
 d Force = 0.1264603E+01[ 0.126E+01, 0.127E+01]  d Ewald  = 0.1264603E+01-0.321E-07


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


    POTLOK:  cpu time      1.9551: real time      1.9654


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.234E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  35.2910
 eigenvalue spectrum of G is 35.2910


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


    WAVPRE:  cpu time      0.0060: real time      0.0755
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0612: real time      0.0615
    POTLOK:  cpu time      1.9542: real time      1.9653
    EDDIAG:  cpu time    274.8465: real time    277.0559
    CHARGE:  cpu time      0.2013: real time      0.2029
 writing wavefunctions
     LOOP+:  cpu time   2977.6785: real time   3002.6839


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


    POTLOK:  cpu time      0.7255: real time      0.7310
    SETDIJ:  cpu time      1.2455: real time      1.2509
    TRIAL :  cpu time    275.0232: real time    277.2907
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2014: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    277.2049: real time    279.4863

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2480430E-01  (-0.1168486E-01)
 number of electron      15.0000000 magnetization      -0.0000034
 augmentation part       -0.0032718 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.64013622
  -Hartree energ DENC   =      -685.63645451
  -exchange      EXHF   =        33.19777830
  -V(xc)+E(xc)   XCENC  =       -83.56880340
  PAW double counting   =    102329.58495050  -102228.62762244
  entropy T*S    EENTRO =        -0.00941014
  eigenvalues    EBANDS =       -33.03499364
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.87307025 eV

  energy without entropy =      -13.86366011  energy(sigma->0) =      -13.86993354
  exchange ACFDT corr.  =        -0.00944431  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7292
    SETDIJ:  cpu time      1.2439: real time      1.2490
    TRIAL :  cpu time    274.6402: real time    276.9178
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2009: real time      0.2025
    --------------------------------------------
      LOOP:  cpu time    276.8120: real time    279.1020

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9137703E-02  (-0.9099397E-02)
 number of electron      15.0000000 magnetization      -0.0000032
 augmentation part       -0.0032403 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.64013622
  -Hartree energ DENC   =      -684.22467320
  -exchange      EXHF   =        33.19030275
  -V(xc)+E(xc)   XCENC  =       -83.57152748
  PAW double counting   =    102298.33694360  -102197.37957186
  entropy T*S    EENTRO =        -0.00952610
  eigenvalues    EBANDS =       -34.44579209
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88220795 eV

  energy without entropy =      -13.87268186  energy(sigma->0) =      -13.87903259
  exchange ACFDT corr.  =        -0.00932089  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7293
    SETDIJ:  cpu time      1.2404: real time      1.2458
    TRIAL :  cpu time    275.4865: real time    277.7731
    CORREC:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.2015: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    277.6558: real time    279.9554

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6935243E-02  (-0.5512022E-02)
 number of electron      15.0000000 magnetization      -0.0000032
 augmentation part       -0.0032091 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.64013622
  -Hartree energ DENC   =      -683.56726889
  -exchange      EXHF   =        33.18412755
  -V(xc)+E(xc)   XCENC  =       -83.57369468
  PAW double counting   =    102269.01082837  -102168.05339834
  entropy T*S    EENTRO =        -0.00968787
  eigenvalues    EBANDS =       -35.10173157
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88914320 eV

  energy without entropy =      -13.87945533  energy(sigma->0) =      -13.88591391
  exchange ACFDT corr.  =        -0.00944090  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7295
    SETDIJ:  cpu time      1.2410: real time      1.2461
    TRIAL :  cpu time    275.6547: real time    277.9423
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2020: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    277.8252: real time    280.1250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4074413E-02  (-0.2701109E-02)
 number of electron      15.0000000 magnetization      -0.0000034
 augmentation part       -0.0031944 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.64013622
  -Hartree energ DENC   =      -683.86354699
  -exchange      EXHF   =        33.18205387
  -V(xc)+E(xc)   XCENC  =       -83.57436536
  PAW double counting   =    102267.77491079  -102166.81762474
  entropy T*S    EENTRO =        -0.00974298
  eigenvalues    EBANDS =       -34.80647778
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89321761 eV

  energy without entropy =      -13.88347463  energy(sigma->0) =      -13.88996995
  exchange ACFDT corr.  =        -0.00976755  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7299
    SETDIJ:  cpu time      1.2417: real time      1.2468
    TRIAL :  cpu time    274.9575: real time    277.2422
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2015: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    277.1279: real time    279.4253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1968893E-02  (-0.1376575E-02)
 number of electron      15.0000000 magnetization      -0.0000036
 augmentation part       -0.0031849 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.64013622
  -Hartree energ DENC   =      -684.17107580
  -exchange      EXHF   =        33.18220047
  -V(xc)+E(xc)   XCENC  =       -83.57432215
  PAW double counting   =    102303.27351982  -102202.31657026
  entropy T*S    EENTRO =        -0.00971172
  eigenvalues    EBANDS =       -34.50071608
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89518650 eV

  energy without entropy =      -13.88547478  energy(sigma->0) =      -13.89194926
  exchange ACFDT corr.  =        -0.00973007  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7294
    SETDIJ:  cpu time      1.2367: real time      1.2423
    TRIAL :  cpu time    275.0305: real time    277.3118
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2019: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    277.1967: real time    279.4907

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1017786E-02  (-0.6471851E-03)
 number of electron      15.0000000 magnetization      -0.0000038
 augmentation part       -0.0031675 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.64013622
  -Hartree energ DENC   =      -684.11626674
  -exchange      EXHF   =        33.18263658
  -V(xc)+E(xc)   XCENC  =       -83.57423003
  PAW double counting   =    102368.92998702  -102267.97328318
  entropy T*S    EENTRO =        -0.00968093
  eigenvalues    EBANDS =       -34.55685668
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89620429 eV

  energy without entropy =      -13.88652336  energy(sigma->0) =      -13.89297731
  exchange ACFDT corr.  =        -0.00967211  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7295
    SETDIJ:  cpu time      1.2437: real time      1.2488
    TRIAL :  cpu time    275.0794: real time    277.3489
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2020: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    277.2521: real time    279.5343

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4623374E-03  (-0.3516079E-03)
 number of electron      15.0000000 magnetization      -0.0000040
 augmentation part       -0.0031399 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.64013622
  -Hartree energ DENC   =      -684.00304266
  -exchange      EXHF   =        33.18306585
  -V(xc)+E(xc)   XCENC  =       -83.57412090
  PAW double counting   =    102448.22809345  -102347.27149836
  entropy T*S    EENTRO =        -0.00969039
  eigenvalues    EBANDS =       -34.67100356
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89666663 eV

  energy without entropy =      -13.88697624  energy(sigma->0) =      -13.89343650
  exchange ACFDT corr.  =        -0.00962216  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7294
    SETDIJ:  cpu time      1.2448: real time      1.2498
    TRIAL :  cpu time    275.0700: real time    277.3325
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2018: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    277.2439: real time    279.5185

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2874819E-03  (-0.2564306E-03)
 number of electron      15.0000000 magnetization      -0.0000040
 augmentation part       -0.0031072 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.64013622
  -Hartree energ DENC   =      -684.05244204
  -exchange      EXHF   =        33.18355736
  -V(xc)+E(xc)   XCENC  =       -83.57395110
  PAW double counting   =    102528.55587958  -102427.59935190
  entropy T*S    EENTRO =        -0.00972466
  eigenvalues    EBANDS =       -34.62247608
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89695411 eV

  energy without entropy =      -13.88722945  energy(sigma->0) =      -13.89371255
  exchange ACFDT corr.  =        -0.00963235  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7292
    SETDIJ:  cpu time      1.2434: real time      1.2484
    TRIAL :  cpu time    275.7907: real time    278.0432
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2017: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    277.9624: real time    280.2274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2056111E-03  (-0.1543804E-03)
 number of electron      15.0000000 magnetization      -0.0000041
 augmentation part       -0.0030749 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.64013622
  -Hartree energ DENC   =      -684.15278690
  -exchange      EXHF   =        33.18378570
  -V(xc)+E(xc)   XCENC  =       -83.57385728
  PAW double counting   =    102604.15819531  -102503.20166313
  entropy T*S    EENTRO =        -0.00975142
  eigenvalues    EBANDS =       -34.52262922
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89715972 eV

  energy without entropy =      -13.88740830  energy(sigma->0) =      -13.89390925
  exchange ACFDT corr.  =        -0.00965877  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7293
    SETDIJ:  cpu time      1.2426: real time      1.2480
    TRIAL :  cpu time    274.8554: real time    277.1116
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2018: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    277.0270: real time    279.2956

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1240422E-03  (-0.8904342E-04)
 number of electron      15.0000000 magnetization      -0.0000041
 augmentation part       -0.0030463 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.64013622
  -Hartree energ DENC   =      -684.15476163
  -exchange      EXHF   =        33.18357901
  -V(xc)+E(xc)   XCENC  =       -83.57392264
  PAW double counting   =    102674.34771191  -102573.39109953
  entropy T*S    EENTRO =        -0.00976126
  eigenvalues    EBANDS =       -34.52055993
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89728376 eV

  energy without entropy =      -13.88752251  energy(sigma->0) =      -13.89403001
  exchange ACFDT corr.  =        -0.00967430  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7241: real time      0.7296
    SETDIJ:  cpu time      1.2447: real time      1.2497
    TRIAL :  cpu time    275.9534: real time    278.2072
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2016: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    278.1273: real time    280.3931

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7040308E-04  (-0.4514958E-04)
 number of electron      15.0000000 magnetization      -0.0000041
 augmentation part       -0.0030218 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.64013622
  -Hartree energ DENC   =      -684.08745564
  -exchange      EXHF   =        33.18320417
  -V(xc)+E(xc)   XCENC  =       -83.57405340
  PAW double counting   =    102737.81380205  -102636.85722149
  entropy T*S    EENTRO =        -0.00976774
  eigenvalues    EBANDS =       -34.58738905
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89735416 eV

  energy without entropy =      -13.88758643  energy(sigma->0) =      -13.89409825
  exchange ACFDT corr.  =        -0.00966997  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7241: real time      0.7295
    SETDIJ:  cpu time      1.2441: real time      1.2491
    TRIAL :  cpu time    275.5744: real time    277.8278
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2011: real time      0.2028
    --------------------------------------------
      LOOP:  cpu time    277.7472: real time    280.0127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3537184E-04  (-0.2334174E-04)
 number of electron      15.0000000 magnetization      -0.0000041
 augmentation part       -0.0030011 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.64013622
  -Hartree energ DENC   =      -684.05354434
  -exchange      EXHF   =        33.18298875
  -V(xc)+E(xc)   XCENC  =       -83.57412749
  PAW double counting   =    102792.72882138  -102691.77222741
  entropy T*S    EENTRO =        -0.00977834
  eigenvalues    EBANDS =       -34.62105315
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89738954 eV

  energy without entropy =      -13.88761120  energy(sigma->0) =      -13.89413009
  exchange ACFDT corr.  =        -0.00966773  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7293
    SETDIJ:  cpu time      1.2423: real time      1.2473
    TRIAL :  cpu time    274.6366: real time    276.8853
    CORREC:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.2019: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    276.8083: real time    279.0689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1808409E-04  (-0.1063356E-04)
 number of electron      15.0000000 magnetization      -0.0000041
 augmentation part       -0.0029841 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.64013622
  -Hartree energ DENC   =      -684.07294522
  -exchange      EXHF   =        33.18298058
  -V(xc)+E(xc)   XCENC  =       -83.57412556
  PAW double counting   =    102839.49077903  -102738.53419721
  entropy T*S    EENTRO =        -0.00978777
  eigenvalues    EBANDS =       -34.60164137
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89740762 eV

  energy without entropy =      -13.88761985  energy(sigma->0) =      -13.89414503
  exchange ACFDT corr.  =        -0.00967722  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  14)  ---------------------------------------


    POTLOK:  cpu time      0.7246: real time      0.7300
    SETDIJ:  cpu time      1.2435: real time      1.2485
    TRIAL :  cpu time    274.8189: real time    277.0576
    CORREC:  cpu time      0.0029: real time      0.0029
    EDDIAG:  cpu time    274.8509: real time    277.0810
    CHARGE:  cpu time      0.2007: real time      0.2022
    --------------------------------------------
      LOOP:  cpu time    551.8421: real time    556.3229

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8001603E-05  (-0.5327051E-05)
 number of electron      15.0000000 magnetization      -0.0000041
 augmentation part       -0.0029706 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       385.64013622
  -Hartree energ DENC   =      -684.09593474
  -exchange      EXHF   =        33.18301766
  -V(xc)+E(xc)   XCENC  =       -83.57410843
  PAW double counting   =    102879.01677997  -102778.06023348
  entropy T*S    EENTRO =        -0.00979304
  eigenvalues    EBANDS =       -34.57867614
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89741562 eV

  energy without entropy =      -13.88762258  energy(sigma->0) =      -13.89415128
  exchange ACFDT corr.  =        -0.00967486  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9217


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7454       2 -69.7982       3 -69.8722       4 -69.7737       5 -69.7386
 
 
 
 E-fermi :   3.2929     XC(G=0):  -5.1262     alpha+bet : -8.9779

 Fermi energy:         3.2928963880

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8369      1.00000
      2      -9.9334      1.00000
      3      -8.5623      1.00000
      4      -6.6960      1.00000
      5      -4.3448      1.00000
      6      -1.5518      1.00000
      7       1.5919      1.00000
      8       4.6032     -0.00000
      9       5.3713     -0.00000
     10       7.9082     -0.00000
     11       7.9651     -0.00000
     12      11.8816      0.00000
     13      12.1671      0.00000
     14      16.1222      0.00000
     15      16.1903      0.00000
     16      16.2833      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5364      1.00000
      2      -9.6326      1.00000
      3      -8.2603      1.00000
      4      -6.3913      1.00000
      5      -4.0334      1.00000
      6      -1.2477      1.00000
      7       1.9010      1.00000
      8       4.8670     -0.00000
      9       5.6226     -0.00000
     10       8.1497     -0.00000
     11       8.2027     -0.00000
     12      12.0286      0.00000
     13      12.2776      0.00000
     14      12.5176      0.00000
     15      13.2775      0.00000
     16      14.0935      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5364      1.00000
      2      -9.6326      1.00000
      3      -8.2603      1.00000
      4      -6.3913      1.00000
      5      -4.0334      1.00000
      6      -1.2477      1.00000
      7       1.9010      1.00000
      8       4.8670     -0.00000
      9       5.6226     -0.00000
     10       8.1497     -0.00000
     11       8.2027     -0.00000
     12      12.0286      0.00000
     13      12.2776      0.00000
     14      12.5176      0.00000
     15      13.2782      0.00000
     16      14.0691      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5364      1.00000
      2      -9.6326      1.00000
      3      -8.2603      1.00000
      4      -6.3913      1.00000
      5      -4.0334      1.00000
      6      -1.2477      1.00000
      7       1.9010      1.00000
      8       4.8670     -0.00000
      9       5.6226     -0.00000
     10       8.1497     -0.00000
     11       8.2027     -0.00000
     12      12.0286      0.00000
     13      12.2776      0.00000
     14      12.5176      0.00000
     15      13.2777      0.00000
     16      14.1075      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6346      1.00000
      2      -8.7298      1.00000
      3      -7.3537      1.00000
      4      -5.4776      1.00000
      5      -3.1024      1.00000
      6      -0.3390      1.00000
      7       2.7945      1.00122
      8       5.6094     -0.00000
      9       6.3612     -0.00000
     10       8.0429     -0.00000
     11       8.7753      0.00000
     12       8.8962      0.00000
     13       9.3376      0.00000
     14      10.0941      0.00000
     15      11.6110      0.00000
     16      12.4713      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6346      1.00000
      2      -8.7298      1.00000
      3      -7.3537      1.00000
      4      -5.4776      1.00000
      5      -3.1024      1.00000
      6      -0.3390      1.00000
      7       2.7945      1.00122
      8       5.6094     -0.00000
      9       6.3612     -0.00000
     10       8.0429     -0.00000
     11       8.7753      0.00000
     12       8.8962      0.00000
     13       9.3376      0.00000
     14      10.0941      0.00000
     15      11.6110      0.00000
     16      12.6490      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6346      1.00000
      2      -8.7298      1.00000
      3      -7.3537      1.00000
      4      -5.4776      1.00000
      5      -3.1024      1.00000
      6      -0.3390      1.00000
      7       2.7945      1.00122
      8       5.6094     -0.00000
      9       6.3612     -0.00000
     10       8.0429     -0.00000
     11       8.7753      0.00000
     12       8.8963      0.00000
     13       9.3376      0.00000
     14      10.0941      0.00000
     15      11.6111      0.00000
     16      12.7183      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1292      1.00000
      2      -7.2229      1.00000
      3      -5.8414      1.00000
      4      -3.9573      1.00000
      5      -1.5705      1.00000
      6       1.1279      1.00000
      7       3.5941     -0.02744
      8       4.4379     -0.00000
      9       5.0352     -0.00000
     10       6.1033     -0.00000
     11       7.0720     -0.00000
     12       7.6501     -0.00000
     13       7.8570     -0.00000
     14       9.7385      0.00000
     15      10.1235      0.00000
     16      10.3510      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1292      1.00000
      2      -7.2229      1.00000
      3      -5.8414      1.00000
      4      -3.9573      1.00000
      5      -1.5705      1.00000
      6       1.1279      1.00000
      7       3.5941     -0.02744
      8       4.4379     -0.00000
      9       5.0352     -0.00000
     10       6.1033     -0.00000
     11       7.0720     -0.00000
     12       7.6501     -0.00000
     13       7.8570     -0.00000
     14       9.7385      0.00000
     15      10.1235      0.00000
     16      10.3511      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1292      1.00000
      2      -7.2229      1.00000
      3      -5.8414      1.00000
      4      -3.9573      1.00000
      5      -1.5705      1.00000
      6       1.1279      1.00000
      7       3.5941     -0.02744
      8       4.4379     -0.00000
      9       5.0352     -0.00000
     10       6.1033     -0.00000
     11       7.0720     -0.00000
     12       7.6501     -0.00000
     13       7.8570     -0.00000
     14       9.7385      0.00000
     15      10.1235      0.00000
     16      10.3510      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0148      1.00000
      2      -5.1079      1.00000
      3      -3.7253      1.00000
      4      -1.8591      1.00000
      5      -0.0796      1.00000
      6       0.3638      1.00000
      7       1.2257      1.00000
      8       2.4839      1.00000
      9       3.4020      0.10443
     10       4.2417     -0.00000
     11       6.2127     -0.00000
     12       6.5499     -0.00000
     13       8.5911     -0.00000
     14       9.0227      0.00000
     15       9.3820      0.00000
     16      10.6509      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0148      1.00000
      2      -5.1079      1.00000
      3      -3.7253      1.00000
      4      -1.8591      1.00000
      5      -0.0796      1.00000
      6       0.3638      1.00000
      7       1.2257      1.00000
      8       2.4839      1.00000
      9       3.4020      0.10443
     10       4.2417     -0.00000
     11       6.2127     -0.00000
     12       6.5499     -0.00000
     13       8.5911     -0.00000
     14       9.0227      0.00000
     15       9.3820      0.00000
     16      10.6484      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0148      1.00000
      2      -5.1079      1.00000
      3      -3.7253      1.00000
      4      -1.8590      1.00000
      5      -0.0796      1.00000
      6       0.3638      1.00000
      7       1.2257      1.00000
      8       2.4839      1.00000
      9       3.4020      0.10442
     10       4.2417     -0.00000
     11       6.2127     -0.00000
     12       6.5499     -0.00000
     13       8.5911     -0.00000
     14       9.0227      0.00000
     15       9.3820      0.00000
     16      10.6072      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3057      1.00000
      2      -3.2716      1.00000
      3      -2.4079      1.00000
      4      -2.3840      1.00000
      5      -1.2618      1.00000
      6      -0.8569      1.00000
      7       0.6901      1.00000
      8       1.3935      1.00000
      9       3.3721      0.18878
     10       3.4802     -0.01782
     11       5.7123     -0.00000
     12       6.0362     -0.00000
     13       8.3564     -0.00000
     14       8.8467      0.00000
     15      10.5261      0.00000
     16      10.6851      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3057      1.00000
      2      -3.2716      1.00000
      3      -2.4079      1.00000
      4      -2.3840      1.00000
      5      -1.2618      1.00000
      6      -0.8569      1.00000
      7       0.6901      1.00000
      8       1.3935      1.00000
      9       3.3721      0.18877
     10       3.4802     -0.01782
     11       5.7123     -0.00000
     12       6.0362     -0.00000
     13       8.3564     -0.00000
     14       8.8467      0.00000
     15      10.3181      0.00000
     16      10.5642      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3057      1.00000
      2      -3.2716      1.00000
      3      -2.4079      1.00000
      4      -2.3840      1.00000
      5      -1.2618      1.00000
      6      -0.8569      1.00000
      7       0.6901      1.00000
      8       1.3935      1.00000
      9       3.3721      0.18878
     10       3.4802     -0.01783
     11       5.7123     -0.00000
     12       6.0362     -0.00000
     13       8.3564     -0.00000
     14       8.8467      0.00000
     15      10.3274      0.00000
     16      10.5664      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9352      1.00000
      2      -9.0308      1.00000
      3      -7.6560      1.00000
      4      -5.7822      1.00000
      5      -3.4121      1.00000
      6      -0.6409      1.00000
      7       2.5040      1.00000
      8       5.3791     -0.00000
      9       6.1208     -0.00000
     10       8.6009     -0.00000
     11       8.6167     -0.00000
     12      10.5288      0.00000
     13      10.5756      0.00000
     14      11.0702      0.00000
     15      11.2176      0.00000
     16      12.0731      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9352      1.00000
      2      -9.0308      1.00000
      3      -7.6560      1.00000
      4      -5.7822      1.00000
      5      -3.4121      1.00000
      6      -0.6409      1.00000
      7       2.5040      1.00000
      8       5.3791     -0.00000
      9       6.1208     -0.00000
     10       8.6009     -0.00000
     11       8.6167     -0.00000
     12      10.5288      0.00000
     13      10.5756      0.00000
     14      11.0704      0.00000
     15      11.2167      0.00000
     16      12.0977      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9352      1.00000
      2      -9.0308      1.00000
      3      -7.6560      1.00000
      4      -5.7822      1.00000
      5      -3.4121      1.00000
      6      -0.6409      1.00000
      7       2.5040      1.00000
      8       5.3791     -0.00000
      9       6.1208     -0.00000
     10       8.6009     -0.00000
     11       8.6167     -0.00000
     12      10.5288      0.00000
     13      10.5756      0.00000
     14      11.0702      0.00000
     15      11.2170      0.00000
     16      12.0772      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7316      1.00000
      2      -7.8259      1.00000
      3      -6.4466      1.00000
      4      -4.5647      1.00000
      5      -2.1784      1.00000
      6       0.5571      1.00000
      7       3.6140     -0.02271
      8       5.8770     -0.00000
      9       6.7058     -0.00000
     10       7.0770     -0.00000
     11       7.2005     -0.00000
     12       8.2490     -0.00000
     13       8.8380      0.00000
     14       9.4198      0.00000
     15       9.7838      0.00000
     16       9.9728      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7316      1.00000
      2      -7.8259      1.00000
      3      -6.4466      1.00000
      4      -4.5647      1.00000
      5      -2.1784      1.00000
      6       0.5571      1.00000
      7       3.6140     -0.02271
      8       5.8770     -0.00000
      9       6.7058     -0.00000
     10       7.0770     -0.00000
     11       7.2005     -0.00000
     12       8.2490     -0.00000
     13       8.8380      0.00000
     14       9.4184      0.00000
     15       9.7785      0.00000
     16       9.9723      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7316      1.00000
      2      -7.8259      1.00000
      3      -6.4466      1.00000
      4      -4.5647      1.00000
      5      -2.1784      1.00000
      6       0.5571      1.00000
      7       3.6140     -0.02271
      8       5.8770     -0.00000
      9       6.7058     -0.00000
     10       7.0770     -0.00000
     11       7.2005     -0.00000
     12       8.2490     -0.00000
     13       8.8384      0.00000
     14       9.4226      0.00000
     15       9.7840      0.00000
     16       9.9686      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7316      1.00000
      2      -7.8259      1.00000
      3      -6.4466      1.00000
      4      -4.5647      1.00000
      5      -2.1784      1.00000
      6       0.5571      1.00000
      7       3.6140     -0.02271
      8       5.8770     -0.00000
      9       6.7058     -0.00000
     10       7.0770     -0.00000
     11       7.2005     -0.00000
     12       8.2490     -0.00000
     13       8.8379      0.00000
     14       9.4170      0.00000
     15       9.7804      0.00000
     16       9.9653      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7316      1.00000
      2      -7.8259      1.00000
      3      -6.4466      1.00000
      4      -4.5647      1.00000
      5      -2.1784      1.00000
      6       0.5571      1.00000
      7       3.6140     -0.02271
      8       5.8770     -0.00000
      9       6.7058     -0.00000
     10       7.0770     -0.00000
     11       7.2005     -0.00000
     12       8.2490     -0.00000
     13       8.8378      0.00000
     14       9.4161      0.00000
     15       9.7869      0.00000
     16       9.9662      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7316      1.00000
      2      -7.8259      1.00000
      3      -6.4466      1.00000
      4      -4.5647      1.00000
      5      -2.1784      1.00000
      6       0.5571      1.00000
      7       3.6140     -0.02271
      8       5.8770     -0.00000
      9       6.7058     -0.00000
     10       7.0770     -0.00000
     11       7.2005     -0.00000
     12       8.2490     -0.00000
     13       8.8378      0.00000
     14       9.4163      0.00000
     15       9.7798      0.00000
     16       9.9346      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9213      1.00000
      2      -6.0144      1.00000
      3      -4.6311      1.00000
      4      -2.7476      1.00000
      5      -0.3901      1.00000
      6       1.8502      1.00000
      7       2.4838      1.00000
      8       3.2549      0.65593
      9       4.4530     -0.00000
     10       5.4705     -0.00000
     11       6.1592     -0.00000
     12       7.4994     -0.00000
     13       8.0914     -0.00000
     14       8.3922     -0.00000
     15       8.6935     -0.00000
     16       8.9317      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9213      1.00000
      2      -6.0144      1.00000
      3      -4.6311      1.00000
      4      -2.7476      1.00000
      5      -0.3901      1.00000
      6       1.8502      1.00000
      7       2.4838      1.00000
      8       3.2549      0.65593
      9       4.4530     -0.00000
     10       5.4705     -0.00000
     11       6.1592     -0.00000
     12       7.4994     -0.00000
     13       8.0914     -0.00000
     14       8.3922     -0.00000
     15       8.6935     -0.00000
     16       8.9317      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9213      1.00000
      2      -6.0144      1.00000
      3      -4.6311      1.00000
      4      -2.7476      1.00000
      5      -0.3901      1.00000
      6       1.8502      1.00000
      7       2.4838      1.00000
      8       3.2549      0.65593
      9       4.4530     -0.00000
     10       5.4705     -0.00000
     11       6.1592     -0.00000
     12       7.4994     -0.00000
     13       8.0914     -0.00000
     14       8.3923     -0.00000
     15       8.6936     -0.00000
     16       8.9322      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9213      1.00000
      2      -6.0144      1.00000
      3      -4.6311      1.00000
      4      -2.7476      1.00000
      5      -0.3901      1.00000
      6       1.8502      1.00000
      7       2.4838      1.00000
      8       3.2549      0.65593
      9       4.4530     -0.00000
     10       5.4705     -0.00000
     11       6.1592     -0.00000
     12       7.4994     -0.00000
     13       8.0914     -0.00000
     14       8.3922     -0.00000
     15       8.6935     -0.00000
     16       8.9317      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9213      1.00000
      2      -6.0144      1.00000
      3      -4.6311      1.00000
      4      -2.7476      1.00000
      5      -0.3901      1.00000
      6       1.8502      1.00000
      7       2.4838      1.00000
      8       3.2549      0.65593
      9       4.4530     -0.00000
     10       5.4705     -0.00000
     11       6.1592     -0.00000
     12       7.4994     -0.00000
     13       8.0914     -0.00000
     14       8.3922     -0.00000
     15       8.6935     -0.00000
     16       8.9317      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9213      1.00000
      2      -6.0144      1.00000
      3      -4.6311      1.00000
      4      -2.7476      1.00000
      5      -0.3901      1.00000
      6       1.8502      1.00000
      7       2.4838      1.00000
      8       3.2549      0.65593
      9       4.4530     -0.00000
     10       5.4705     -0.00000
     11       6.1592     -0.00000
     12       7.4994     -0.00000
     13       8.0914     -0.00000
     14       8.3922     -0.00000
     15       8.6935     -0.00000
     16       8.9319      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4977      1.00000
      2      -3.5952      1.00000
      3      -2.2294      1.00000
      4      -1.4790      1.00000
      5      -0.7249      1.00000
      6      -0.3292      1.00000
      7       0.9109      1.00000
      8       2.2857      1.00000
      9       2.8641      1.00492
     10       4.7186     -0.00000
     11       5.0656     -0.00000
     12       6.9488     -0.00000
     13       7.4664     -0.00000
     14       7.7791     -0.00000
     15       8.4303     -0.00000
     16       9.3446      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4977      1.00000
      2      -3.5952      1.00000
      3      -2.2294      1.00000
      4      -1.4790      1.00000
      5      -0.7249      1.00000
      6      -0.3292      1.00000
      7       0.9109      1.00000
      8       2.2857      1.00000
      9       2.8641      1.00492
     10       4.7186     -0.00000
     11       5.0656     -0.00000
     12       6.9488     -0.00000
     13       7.4664     -0.00000
     14       7.7791     -0.00000
     15       8.4303     -0.00000
     16       9.3490      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4977      1.00000
      2      -3.5952      1.00000
      3      -2.2294      1.00000
      4      -1.4790      1.00000
      5      -0.7249      1.00000
      6      -0.3292      1.00000
      7       0.9109      1.00000
      8       2.2857      1.00000
      9       2.8641      1.00492
     10       4.7186     -0.00000
     11       5.0656     -0.00000
     12       6.9488     -0.00000
     13       7.4664     -0.00000
     14       7.7791     -0.00000
     15       8.4303     -0.00000
     16       9.3427      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4977      1.00000
      2      -3.5952      1.00000
      3      -2.2294      1.00000
      4      -1.4790      1.00000
      5      -0.7249      1.00000
      6      -0.3292      1.00000
      7       0.9109      1.00000
      8       2.2857      1.00000
      9       2.8641      1.00492
     10       4.7186     -0.00000
     11       5.0656     -0.00000
     12       6.9488     -0.00000
     13       7.4664     -0.00000
     14       7.7791     -0.00000
     15       8.4302     -0.00000
     16       9.3440      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4977      1.00000
      2      -3.5952      1.00000
      3      -2.2294      1.00000
      4      -1.4790      1.00000
      5      -0.7249      1.00000
      6      -0.3292      1.00000
      7       0.9109      1.00000
      8       2.2857      1.00000
      9       2.8641      1.00492
     10       4.7186     -0.00000
     11       5.0656     -0.00000
     12       6.9488     -0.00000
     13       7.4664     -0.00000
     14       7.7791     -0.00000
     15       8.4303     -0.00000
     16       9.3780      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4977      1.00000
      2      -3.5952      1.00000
      3      -2.2294      1.00000
      4      -1.4790      1.00000
      5      -0.7249      1.00000
      6      -0.3292      1.00000
      7       0.9109      1.00000
      8       2.2857      1.00000
      9       2.8641      1.00492
     10       4.7186     -0.00000
     11       5.0656     -0.00000
     12       6.9488     -0.00000
     13       7.4664     -0.00000
     14       7.7791     -0.00000
     15       8.4303     -0.00000
     16       9.3419      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2227      1.00000
      2      -6.3162      1.00000
      3      -4.9335      1.00000
      4      -3.0478      1.00000
      5      -0.6680      1.00000
      6       1.9789      1.00000
      7       4.2961     -0.00000
      8       4.7310     -0.00000
      9       5.3160     -0.00000
     10       5.6097     -0.00000
     11       6.0934     -0.00000
     12       6.6172     -0.00000
     13       7.1422     -0.00000
     14       7.8318     -0.00000
     15       8.3967     -0.00000
     16       8.7067     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2227      1.00000
      2      -6.3162      1.00000
      3      -4.9335      1.00000
      4      -3.0478      1.00000
      5      -0.6680      1.00000
      6       1.9789      1.00000
      7       4.2961     -0.00000
      8       4.7310     -0.00000
      9       5.3160     -0.00000
     10       5.6097     -0.00000
     11       6.0934     -0.00000
     12       6.6172     -0.00000
     13       7.1422     -0.00000
     14       7.8326     -0.00000
     15       8.3966     -0.00000
     16       8.7722      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2227      1.00000
      2      -6.3162      1.00000
      3      -4.9335      1.00000
      4      -3.0478      1.00000
      5      -0.6680      1.00000
      6       1.9789      1.00000
      7       4.2961     -0.00000
      8       4.7310     -0.00000
      9       5.3160     -0.00000
     10       5.6097     -0.00000
     11       6.0934     -0.00000
     12       6.6172     -0.00000
     13       7.1422     -0.00000
     14       7.8318     -0.00000
     15       8.3973     -0.00000
     16       8.6949     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1008      1.00000
      2      -4.1967      1.00000
      3      -2.8205      1.00000
      4      -0.9650      1.00000
      5       0.8144      1.00000
      6       1.2313      1.00000
      7       2.0790      1.00000
      8       3.2559      0.65310
      9       3.7490     -0.00292
     10       4.2904     -0.00000
     11       4.7328     -0.00000
     12       5.1918     -0.00000
     13       6.2504     -0.00000
     14       7.2318     -0.00000
     15       7.5739     -0.00000
     16       7.9927     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1008      1.00000
      2      -4.1967      1.00000
      3      -2.8205      1.00000
      4      -0.9650      1.00000
      5       0.8144      1.00000
      6       1.2313      1.00000
      7       2.0790      1.00000
      8       3.2559      0.65311
      9       3.7490     -0.00292
     10       4.2904     -0.00000
     11       4.7328     -0.00000
     12       5.1918     -0.00000
     13       6.2504     -0.00000
     14       7.2318     -0.00000
     15       7.5739     -0.00000
     16       7.9927     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1008      1.00000
      2      -4.1967      1.00000
      3      -2.8205      1.00000
      4      -0.9650      1.00000
      5       0.8144      1.00000
      6       1.2313      1.00000
      7       2.0790      1.00000
      8       3.2559      0.65311
      9       3.7490     -0.00292
     10       4.2904     -0.00000
     11       4.7328     -0.00000
     12       5.1918     -0.00000
     13       6.2504     -0.00000
     14       7.2318     -0.00000
     15       7.5739     -0.00000
     16       7.9927     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1008      1.00000
      2      -4.1967      1.00000
      3      -2.8205      1.00000
      4      -0.9650      1.00000
      5       0.8144      1.00000
      6       1.2313      1.00000
      7       2.0790      1.00000
      8       3.2559      0.65311
      9       3.7490     -0.00292
     10       4.2904     -0.00000
     11       4.7328     -0.00000
     12       5.1918     -0.00000
     13       6.2504     -0.00000
     14       7.2318     -0.00000
     15       7.5739     -0.00000
     16       7.9927     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1008      1.00000
      2      -4.1967      1.00000
      3      -2.8205      1.00000
      4      -0.9650      1.00000
      5       0.8144      1.00000
      6       1.2313      1.00000
      7       2.0790      1.00000
      8       3.2559      0.65310
      9       3.7490     -0.00292
     10       4.2904     -0.00000
     11       4.7328     -0.00000
     12       5.1918     -0.00000
     13       6.2504     -0.00000
     14       7.2318     -0.00000
     15       7.5739     -0.00000
     16       7.9927     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1008      1.00000
      2      -4.1967      1.00000
      3      -2.8205      1.00000
      4      -0.9650      1.00000
      5       0.8144      1.00000
      6       1.2313      1.00000
      7       2.0790      1.00000
      8       3.2559      0.65311
      9       3.7490     -0.00292
     10       4.2904     -0.00000
     11       4.7328     -0.00000
     12       5.1918     -0.00000
     13       6.2504     -0.00000
     14       7.2318     -0.00000
     15       7.5739     -0.00000
     16       7.9927     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.3882      1.00000
      2      -2.3504      1.00000
      3      -1.4913      1.00000
      4      -1.4814      1.00000
      5      -0.3778      1.00000
      6       0.0264      1.00000
      7       1.5504      1.00000
      8       2.2317      1.00000
      9       3.4051      0.10011
     10       3.6995     -0.00715
     11       4.4083     -0.00000
     12       5.1258     -0.00000
     13       6.0947     -0.00000
     14       6.6826     -0.00000
     15       6.9345     -0.00000
     16       7.6870     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3882      1.00000
      2      -2.3504      1.00000
      3      -1.4913      1.00000
      4      -1.4814      1.00000
      5      -0.3778      1.00000
      6       0.0264      1.00000
      7       1.5504      1.00000
      8       2.2317      1.00000
      9       3.4051      0.10012
     10       3.6995     -0.00715
     11       4.4083     -0.00000
     12       5.1258     -0.00000
     13       6.0947     -0.00000
     14       6.6826     -0.00000
     15       6.9345     -0.00000
     16       7.6870     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3882      1.00000
      2      -2.3504      1.00000
      3      -1.4913      1.00000
      4      -1.4814      1.00000
      5      -0.3778      1.00000
      6       0.0264      1.00000
      7       1.5504      1.00000
      8       2.2317      1.00000
      9       3.4051      0.10011
     10       3.6995     -0.00715
     11       4.4083     -0.00000
     12       5.1258     -0.00000
     13       6.0947     -0.00000
     14       6.6826     -0.00000
     15       6.9345     -0.00000
     16       7.6870     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6658      1.00000
      2      -1.7785      1.00000
      3      -0.4564      1.00000
      4       0.3119      1.00000
      5       0.3616      1.00000
      6       0.9605      1.00000
      7       1.1447      1.00000
      8       1.4347      1.00000
      9       2.5546      1.00000
     10       2.5946      1.00000
     11       4.4103     -0.00000
     12       4.4727     -0.00000
     13       5.0870     -0.00000
     14       6.4646     -0.00000
     15       6.9466     -0.00000
     16       6.9797     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.6658      1.00000
      2      -1.7785      1.00000
      3      -0.4564      1.00000
      4       0.3119      1.00000
      5       0.3616      1.00000
      6       0.9605      1.00000
      7       1.1447      1.00000
      8       1.4347      1.00000
      9       2.5546      1.00000
     10       2.5946      1.00000
     11       4.4103     -0.00000
     12       4.4727     -0.00000
     13       5.0870     -0.00000
     14       6.4646     -0.00000
     15       6.9466     -0.00000
     16       6.9797     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6658      1.00000
      2      -1.7785      1.00000
      3      -0.4564      1.00000
      4       0.3119      1.00000
      5       0.3616      1.00000
      6       0.9605      1.00000
      7       1.1447      1.00000
      8       1.4347      1.00000
      9       2.5546      1.00000
     10       2.5946      1.00000
     11       4.4103     -0.00000
     12       4.4727     -0.00000
     13       5.0870     -0.00000
     14       6.4646     -0.00000
     15       6.9466     -0.00000
     16       6.9797     -0.00000
 Fermi energy:         3.2928963880

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8369      1.00000
      2      -9.9334      1.00000
      3      -8.5623      1.00000
      4      -6.6960      1.00000
      5      -4.3448      1.00000
      6      -1.5518      1.00000
      7       1.5919      1.00000
      8       4.6032     -0.00000
      9       5.3713     -0.00000
     10       7.9082     -0.00000
     11       7.9651     -0.00000
     12      11.8816      0.00000
     13      12.1671      0.00000
     14      16.1261      0.00000
     15      16.1642      0.00000
     16      16.5181      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5364      1.00000
      2      -9.6326      1.00000
      3      -8.2603      1.00000
      4      -6.3913      1.00000
      5      -4.0334      1.00000
      6      -1.2477      1.00000
      7       1.9010      1.00000
      8       4.8670     -0.00000
      9       5.6227     -0.00000
     10       8.1497     -0.00000
     11       8.2027     -0.00000
     12      12.0286      0.00000
     13      12.2776      0.00000
     14      12.5175      0.00000
     15      13.2775      0.00000
     16      14.1784      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5364      1.00000
      2      -9.6326      1.00000
      3      -8.2603      1.00000
      4      -6.3913      1.00000
      5      -4.0334      1.00000
      6      -1.2477      1.00000
      7       1.9010      1.00000
      8       4.8670     -0.00000
      9       5.6227     -0.00000
     10       8.1497     -0.00000
     11       8.2027     -0.00000
     12      12.0286      0.00000
     13      12.2776      0.00000
     14      12.5176      0.00000
     15      13.2775      0.00000
     16      14.0681      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5364      1.00000
      2      -9.6326      1.00000
      3      -8.2603      1.00000
      4      -6.3913      1.00000
      5      -4.0334      1.00000
      6      -1.2477      1.00000
      7       1.9010      1.00000
      8       4.8670     -0.00000
      9       5.6227     -0.00000
     10       8.1497     -0.00000
     11       8.2027     -0.00000
     12      12.0286      0.00000
     13      12.2776      0.00000
     14      12.5176      0.00000
     15      13.2775      0.00000
     16      14.1511      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6346      1.00000
      2      -8.7298      1.00000
      3      -7.3537      1.00000
      4      -5.4776      1.00000
      5      -3.1024      1.00000
      6      -0.3390      1.00000
      7       2.7945      1.00122
      8       5.6094     -0.00000
      9       6.3612     -0.00000
     10       8.0429     -0.00000
     11       8.7753      0.00000
     12       8.8962      0.00000
     13       9.3376      0.00000
     14      10.0941      0.00000
     15      11.6165      0.00000
     16      12.5054      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6346      1.00000
      2      -8.7298      1.00000
      3      -7.3537      1.00000
      4      -5.4776      1.00000
      5      -3.1024      1.00000
      6      -0.3390      1.00000
      7       2.7945      1.00122
      8       5.6094     -0.00000
      9       6.3612     -0.00000
     10       8.0429     -0.00000
     11       8.7753      0.00000
     12       8.8962      0.00000
     13       9.3376      0.00000
     14      10.0941      0.00000
     15      11.6110      0.00000
     16      12.7073      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6346      1.00000
      2      -8.7298      1.00000
      3      -7.3537      1.00000
      4      -5.4776      1.00000
      5      -3.1024      1.00000
      6      -0.3390      1.00000
      7       2.7945      1.00122
      8       5.6094     -0.00000
      9       6.3612     -0.00000
     10       8.0429     -0.00000
     11       8.7753      0.00000
     12       8.8962      0.00000
     13       9.3376      0.00000
     14      10.0941      0.00000
     15      11.6110      0.00000
     16      12.4486      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1292      1.00000
      2      -7.2229      1.00000
      3      -5.8415      1.00000
      4      -3.9573      1.00000
      5      -1.5705      1.00000
      6       1.1279      1.00000
      7       3.5941     -0.02744
      8       4.4379     -0.00000
      9       5.0352     -0.00000
     10       6.1033     -0.00000
     11       7.0720     -0.00000
     12       7.6501     -0.00000
     13       7.8570     -0.00000
     14       9.7385      0.00000
     15      10.1235      0.00000
     16      10.3510      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1292      1.00000
      2      -7.2229      1.00000
      3      -5.8415      1.00000
      4      -3.9573      1.00000
      5      -1.5705      1.00000
      6       1.1279      1.00000
      7       3.5941     -0.02744
      8       4.4379     -0.00000
      9       5.0352     -0.00000
     10       6.1033     -0.00000
     11       7.0720     -0.00000
     12       7.6501     -0.00000
     13       7.8570     -0.00000
     14       9.7385      0.00000
     15      10.1235      0.00000
     16      10.3509      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1292      1.00000
      2      -7.2229      1.00000
      3      -5.8415      1.00000
      4      -3.9573      1.00000
      5      -1.5705      1.00000
      6       1.1279      1.00000
      7       3.5941     -0.02744
      8       4.4379     -0.00000
      9       5.0352     -0.00000
     10       6.1033     -0.00000
     11       7.0720     -0.00000
     12       7.6501     -0.00000
     13       7.8570     -0.00000
     14       9.7385      0.00000
     15      10.1235      0.00000
     16      10.3510      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0148      1.00000
      2      -5.1079      1.00000
      3      -3.7253      1.00000
      4      -1.8591      1.00000
      5      -0.0796      1.00000
      6       0.3638      1.00000
      7       1.2257      1.00000
      8       2.4839      1.00000
      9       3.4020      0.10443
     10       4.2417     -0.00000
     11       6.2127     -0.00000
     12       6.5499     -0.00000
     13       8.5911     -0.00000
     14       9.0227      0.00000
     15       9.3820      0.00000
     16      10.5769      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0148      1.00000
      2      -5.1079      1.00000
      3      -3.7253      1.00000
      4      -1.8591      1.00000
      5      -0.0796      1.00000
      6       0.3638      1.00000
      7       1.2257      1.00000
      8       2.4839      1.00000
      9       3.4020      0.10443
     10       4.2417     -0.00000
     11       6.2127     -0.00000
     12       6.5499     -0.00000
     13       8.5911     -0.00000
     14       9.0227      0.00000
     15       9.3820      0.00000
     16      10.6166      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0148      1.00000
      2      -5.1079      1.00000
      3      -3.7253      1.00000
      4      -1.8591      1.00000
      5      -0.0796      1.00000
      6       0.3638      1.00000
      7       1.2257      1.00000
      8       2.4839      1.00000
      9       3.4020      0.10444
     10       4.2417     -0.00000
     11       6.2127     -0.00000
     12       6.5499     -0.00000
     13       8.5911     -0.00000
     14       9.0227      0.00000
     15       9.3820      0.00000
     16      10.5624      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3057      1.00000
      2      -3.2716      1.00000
      3      -2.4079      1.00000
      4      -2.3841      1.00000
      5      -1.2618      1.00000
      6      -0.8569      1.00000
      7       0.6901      1.00000
      8       1.3935      1.00000
      9       3.3721      0.18879
     10       3.4802     -0.01782
     11       5.7123     -0.00000
     12       6.0362     -0.00000
     13       8.3564     -0.00000
     14       8.8467      0.00000
     15      10.3567      0.00000
     16      10.6268      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3057      1.00000
      2      -3.2716      1.00000
      3      -2.4079      1.00000
      4      -2.3840      1.00000
      5      -1.2618      1.00000
      6      -0.8569      1.00000
      7       0.6901      1.00000
      8       1.3935      1.00000
      9       3.3721      0.18880
     10       3.4802     -0.01782
     11       5.7123     -0.00000
     12       6.0362     -0.00000
     13       8.3564     -0.00000
     14       8.8467      0.00000
     15      10.3248      0.00000
     16      10.5637      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3057      1.00000
      2      -3.2716      1.00000
      3      -2.4079      1.00000
      4      -2.3841      1.00000
      5      -1.2618      1.00000
      6      -0.8569      1.00000
      7       0.6901      1.00000
      8       1.3935      1.00000
      9       3.3721      0.18880
     10       3.4802     -0.01782
     11       5.7123     -0.00000
     12       6.0362     -0.00000
     13       8.3564     -0.00000
     14       8.8467      0.00000
     15      10.3264      0.00000
     16      10.5637      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9352      1.00000
      2      -9.0308      1.00000
      3      -7.6560      1.00000
      4      -5.7822      1.00000
      5      -3.4121      1.00000
      6      -0.6409      1.00000
      7       2.5040      1.00000
      8       5.3791     -0.00000
      9       6.1208     -0.00000
     10       8.6009     -0.00000
     11       8.6167     -0.00000
     12      10.5288      0.00000
     13      10.5756      0.00000
     14      11.0702      0.00000
     15      11.2168      0.00000
     16      12.0773      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9352      1.00000
      2      -9.0308      1.00000
      3      -7.6560      1.00000
      4      -5.7822      1.00000
      5      -3.4121      1.00000
      6      -0.6409      1.00000
      7       2.5040      1.00000
      8       5.3791     -0.00000
      9       6.1208     -0.00000
     10       8.6009     -0.00000
     11       8.6167     -0.00000
     12      10.5289      0.00000
     13      10.5756      0.00000
     14      11.0702      0.00000
     15      11.2169      0.00000
     16      12.0729      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9352      1.00000
      2      -9.0308      1.00000
      3      -7.6560      1.00000
      4      -5.7822      1.00000
      5      -3.4121      1.00000
      6      -0.6409      1.00000
      7       2.5040      1.00000
      8       5.3791     -0.00000
      9       6.1208     -0.00000
     10       8.6009     -0.00000
     11       8.6167     -0.00000
     12      10.5288      0.00000
     13      10.5756      0.00000
     14      11.0702      0.00000
     15      11.2167      0.00000
     16      12.0997      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7316      1.00000
      2      -7.8259      1.00000
      3      -6.4466      1.00000
      4      -4.5647      1.00000
      5      -2.1784      1.00000
      6       0.5571      1.00000
      7       3.6140     -0.02271
      8       5.8770     -0.00000
      9       6.7058     -0.00000
     10       7.0770     -0.00000
     11       7.2005     -0.00000
     12       8.2490     -0.00000
     13       8.8378      0.00000
     14       9.4162      0.00000
     15       9.7814      0.00000
     16       9.9589      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7316      1.00000
      2      -7.8259      1.00000
      3      -6.4466      1.00000
      4      -4.5647      1.00000
      5      -2.1784      1.00000
      6       0.5571      1.00000
      7       3.6140     -0.02271
      8       5.8770     -0.00000
      9       6.7058     -0.00000
     10       7.0770     -0.00000
     11       7.2005     -0.00000
     12       8.2490     -0.00000
     13       8.8378      0.00000
     14       9.4168      0.00000
     15       9.7842      0.00000
     16       9.9583      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7316      1.00000
      2      -7.8259      1.00000
      3      -6.4466      1.00000
      4      -4.5647      1.00000
      5      -2.1784      1.00000
      6       0.5571      1.00000
      7       3.6140     -0.02271
      8       5.8770     -0.00000
      9       6.7058     -0.00000
     10       7.0770     -0.00000
     11       7.2005     -0.00000
     12       8.2490     -0.00000
     13       8.8378      0.00000
     14       9.4233      0.00000
     15       9.7843      0.00000
     16       9.9720      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7316      1.00000
      2      -7.8259      1.00000
      3      -6.4466      1.00000
      4      -4.5647      1.00000
      5      -2.1784      1.00000
      6       0.5571      1.00000
      7       3.6140     -0.02271
      8       5.8770     -0.00000
      9       6.7058     -0.00000
     10       7.0770     -0.00000
     11       7.2005     -0.00000
     12       8.2490     -0.00000
     13       8.8387      0.00000
     14       9.4180      0.00000
     15       9.7842      0.00000
     16       9.9724      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7316      1.00000
      2      -7.8259      1.00000
      3      -6.4466      1.00000
      4      -4.5647      1.00000
      5      -2.1784      1.00000
      6       0.5571      1.00000
      7       3.6140     -0.02271
      8       5.8770     -0.00000
      9       6.7058     -0.00000
     10       7.0770     -0.00000
     11       7.2005     -0.00000
     12       8.2490     -0.00000
     13       8.8379      0.00000
     14       9.4160      0.00000
     15       9.7784      0.00000
     16       9.9692      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7316      1.00000
      2      -7.8259      1.00000
      3      -6.4466      1.00000
      4      -4.5647      1.00000
      5      -2.1784      1.00000
      6       0.5571      1.00000
      7       3.6140     -0.02271
      8       5.8770     -0.00000
      9       6.7058     -0.00000
     10       7.0770     -0.00000
     11       7.2005     -0.00000
     12       8.2490     -0.00000
     13       8.8378      0.00000
     14       9.4173      0.00000
     15       9.7886      0.00000
     16       9.9590      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9213      1.00000
      2      -6.0144      1.00000
      3      -4.6311      1.00000
      4      -2.7476      1.00000
      5      -0.3901      1.00000
      6       1.8502      1.00000
      7       2.4838      1.00000
      8       3.2549      0.65595
      9       4.4530     -0.00000
     10       5.4705     -0.00000
     11       6.1592     -0.00000
     12       7.4994     -0.00000
     13       8.0914     -0.00000
     14       8.3922     -0.00000
     15       8.6935     -0.00000
     16       8.9317      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9213      1.00000
      2      -6.0144      1.00000
      3      -4.6311      1.00000
      4      -2.7476      1.00000
      5      -0.3901      1.00000
      6       1.8502      1.00000
      7       2.4838      1.00000
      8       3.2549      0.65594
      9       4.4530     -0.00000
     10       5.4705     -0.00000
     11       6.1592     -0.00000
     12       7.4994     -0.00000
     13       8.0913     -0.00000
     14       8.3922     -0.00000
     15       8.6935     -0.00000
     16       8.9317      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9213      1.00000
      2      -6.0144      1.00000
      3      -4.6311      1.00000
      4      -2.7476      1.00000
      5      -0.3901      1.00000
      6       1.8502      1.00000
      7       2.4838      1.00000
      8       3.2549      0.65595
      9       4.4530     -0.00000
     10       5.4705     -0.00000
     11       6.1592     -0.00000
     12       7.4994     -0.00000
     13       8.0913     -0.00000
     14       8.3922     -0.00000
     15       8.6935     -0.00000
     16       8.9317      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9213      1.00000
      2      -6.0144      1.00000
      3      -4.6311      1.00000
      4      -2.7476      1.00000
      5      -0.3901      1.00000
      6       1.8502      1.00000
      7       2.4838      1.00000
      8       3.2549      0.65595
      9       4.4530     -0.00000
     10       5.4705     -0.00000
     11       6.1592     -0.00000
     12       7.4994     -0.00000
     13       8.0914     -0.00000
     14       8.3922     -0.00000
     15       8.6935     -0.00000
     16       8.9318      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9213      1.00000
      2      -6.0144      1.00000
      3      -4.6311      1.00000
      4      -2.7476      1.00000
      5      -0.3901      1.00000
      6       1.8502      1.00000
      7       2.4838      1.00000
      8       3.2549      0.65595
      9       4.4530     -0.00000
     10       5.4705     -0.00000
     11       6.1592     -0.00000
     12       7.4994     -0.00000
     13       8.0914     -0.00000
     14       8.3922     -0.00000
     15       8.6935     -0.00000
     16       8.9317      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9213      1.00000
      2      -6.0144      1.00000
      3      -4.6311      1.00000
      4      -2.7476      1.00000
      5      -0.3901      1.00000
      6       1.8502      1.00000
      7       2.4838      1.00000
      8       3.2549      0.65594
      9       4.4530     -0.00000
     10       5.4705     -0.00000
     11       6.1592     -0.00000
     12       7.4994     -0.00000
     13       8.0914     -0.00000
     14       8.3922     -0.00000
     15       8.6935     -0.00000
     16       8.9318      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4977      1.00000
      2      -3.5952      1.00000
      3      -2.2294      1.00000
      4      -1.4790      1.00000
      5      -0.7249      1.00000
      6      -0.3292      1.00000
      7       0.9109      1.00000
      8       2.2857      1.00000
      9       2.8641      1.00492
     10       4.7186     -0.00000
     11       5.0656     -0.00000
     12       6.9488     -0.00000
     13       7.4664     -0.00000
     14       7.7791     -0.00000
     15       8.4302     -0.00000
     16       9.3439      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4977      1.00000
      2      -3.5952      1.00000
      3      -2.2294      1.00000
      4      -1.4790      1.00000
      5      -0.7249      1.00000
      6      -0.3292      1.00000
      7       0.9109      1.00000
      8       2.2857      1.00000
      9       2.8641      1.00492
     10       4.7186     -0.00000
     11       5.0656     -0.00000
     12       6.9488     -0.00000
     13       7.4664     -0.00000
     14       7.7791     -0.00000
     15       8.4303     -0.00000
     16       9.3534      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4977      1.00000
      2      -3.5952      1.00000
      3      -2.2294      1.00000
      4      -1.4790      1.00000
      5      -0.7249      1.00000
      6      -0.3292      1.00000
      7       0.9109      1.00000
      8       2.2857      1.00000
      9       2.8641      1.00492
     10       4.7186     -0.00000
     11       5.0656     -0.00000
     12       6.9488     -0.00000
     13       7.4664     -0.00000
     14       7.7791     -0.00000
     15       8.4303     -0.00000
     16       9.3546      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.4977      1.00000
      2      -3.5952      1.00000
      3      -2.2294      1.00000
      4      -1.4790      1.00000
      5      -0.7249      1.00000
      6      -0.3292      1.00000
      7       0.9109      1.00000
      8       2.2857      1.00000
      9       2.8641      1.00492
     10       4.7186     -0.00000
     11       5.0656     -0.00000
     12       6.9488     -0.00000
     13       7.4664     -0.00000
     14       7.7791     -0.00000
     15       8.4303     -0.00000
     16       9.3415      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.4977      1.00000
      2      -3.5952      1.00000
      3      -2.2294      1.00000
      4      -1.4790      1.00000
      5      -0.7249      1.00000
      6      -0.3292      1.00000
      7       0.9109      1.00000
      8       2.2857      1.00000
      9       2.8641      1.00492
     10       4.7186     -0.00000
     11       5.0656     -0.00000
     12       6.9488     -0.00000
     13       7.4664     -0.00000
     14       7.7791     -0.00000
     15       8.4303     -0.00000
     16       9.3416      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.4977      1.00000
      2      -3.5952      1.00000
      3      -2.2294      1.00000
      4      -1.4790      1.00000
      5      -0.7249      1.00000
      6      -0.3292      1.00000
      7       0.9109      1.00000
      8       2.2857      1.00000
      9       2.8641      1.00492
     10       4.7186     -0.00000
     11       5.0656     -0.00000
     12       6.9488     -0.00000
     13       7.4664     -0.00000
     14       7.7791     -0.00000
     15       8.4303     -0.00000
     16       9.3458      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2227      1.00000
      2      -6.3162      1.00000
      3      -4.9335      1.00000
      4      -3.0478      1.00000
      5      -0.6680      1.00000
      6       1.9789      1.00000
      7       4.2961     -0.00000
      8       4.7310     -0.00000
      9       5.3160     -0.00000
     10       5.6097     -0.00000
     11       6.0934     -0.00000
     12       6.6172     -0.00000
     13       7.1422     -0.00000
     14       7.8320     -0.00000
     15       8.3972     -0.00000
     16       8.7682      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2227      1.00000
      2      -6.3162      1.00000
      3      -4.9335      1.00000
      4      -3.0478      1.00000
      5      -0.6680      1.00000
      6       1.9789      1.00000
      7       4.2961     -0.00000
      8       4.7310     -0.00000
      9       5.3160     -0.00000
     10       5.6097     -0.00000
     11       6.0934     -0.00000
     12       6.6172     -0.00000
     13       7.1422     -0.00000
     14       7.8319     -0.00000
     15       8.3966     -0.00000
     16       8.7072     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2227      1.00000
      2      -6.3162      1.00000
      3      -4.9335      1.00000
      4      -3.0478      1.00000
      5      -0.6680      1.00000
      6       1.9789      1.00000
      7       4.2961     -0.00000
      8       4.7310     -0.00000
      9       5.3160     -0.00000
     10       5.6097     -0.00000
     11       6.0934     -0.00000
     12       6.6172     -0.00000
     13       7.1422     -0.00000
     14       7.8319     -0.00000
     15       8.3966     -0.00000
     16       8.8206      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1008      1.00000
      2      -4.1967      1.00000
      3      -2.8205      1.00000
      4      -0.9650      1.00000
      5       0.8144      1.00000
      6       1.2313      1.00000
      7       2.0790      1.00000
      8       3.2559      0.65312
      9       3.7490     -0.00293
     10       4.2904     -0.00000
     11       4.7328     -0.00000
     12       5.1918     -0.00000
     13       6.2504     -0.00000
     14       7.2318     -0.00000
     15       7.5739     -0.00000
     16       7.9927     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1008      1.00000
      2      -4.1967      1.00000
      3      -2.8205      1.00000
      4      -0.9650      1.00000
      5       0.8144      1.00000
      6       1.2313      1.00000
      7       2.0790      1.00000
      8       3.2559      0.65312
      9       3.7490     -0.00293
     10       4.2904     -0.00000
     11       4.7328     -0.00000
     12       5.1918     -0.00000
     13       6.2504     -0.00000
     14       7.2318     -0.00000
     15       7.5739     -0.00000
     16       7.9927     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1008      1.00000
      2      -4.1967      1.00000
      3      -2.8205      1.00000
      4      -0.9650      1.00000
      5       0.8144      1.00000
      6       1.2313      1.00000
      7       2.0790      1.00000
      8       3.2559      0.65311
      9       3.7490     -0.00293
     10       4.2904     -0.00000
     11       4.7328     -0.00000
     12       5.1918     -0.00000
     13       6.2504     -0.00000
     14       7.2318     -0.00000
     15       7.5739     -0.00000
     16       7.9927     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1008      1.00000
      2      -4.1967      1.00000
      3      -2.8205      1.00000
      4      -0.9650      1.00000
      5       0.8144      1.00000
      6       1.2313      1.00000
      7       2.0790      1.00000
      8       3.2559      0.65312
      9       3.7490     -0.00292
     10       4.2904     -0.00000
     11       4.7328     -0.00000
     12       5.1918     -0.00000
     13       6.2504     -0.00000
     14       7.2318     -0.00000
     15       7.5739     -0.00000
     16       7.9927     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1008      1.00000
      2      -4.1967      1.00000
      3      -2.8205      1.00000
      4      -0.9650      1.00000
      5       0.8144      1.00000
      6       1.2313      1.00000
      7       2.0790      1.00000
      8       3.2559      0.65312
      9       3.7490     -0.00293
     10       4.2904     -0.00000
     11       4.7328     -0.00000
     12       5.1918     -0.00000
     13       6.2504     -0.00000
     14       7.2318     -0.00000
     15       7.5739     -0.00000
     16       7.9927     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1008      1.00000
      2      -4.1967      1.00000
      3      -2.8205      1.00000
      4      -0.9650      1.00000
      5       0.8144      1.00000
      6       1.2313      1.00000
      7       2.0790      1.00000
      8       3.2559      0.65312
      9       3.7490     -0.00293
     10       4.2904     -0.00000
     11       4.7328     -0.00000
     12       5.1918     -0.00000
     13       6.2504     -0.00000
     14       7.2318     -0.00000
     15       7.5739     -0.00000
     16       7.9927     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.3882      1.00000
      2      -2.3504      1.00000
      3      -1.4913      1.00000
      4      -1.4814      1.00000
      5      -0.3778      1.00000
      6       0.0264      1.00000
      7       1.5504      1.00000
      8       2.2317      1.00000
      9       3.4051      0.10012
     10       3.6995     -0.00715
     11       4.4083     -0.00000
     12       5.1257     -0.00000
     13       6.0947     -0.00000
     14       6.6826     -0.00000
     15       6.9345     -0.00000
     16       7.6870     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3882      1.00000
      2      -2.3504      1.00000
      3      -1.4913      1.00000
      4      -1.4814      1.00000
      5      -0.3778      1.00000
      6       0.0264      1.00000
      7       1.5504      1.00000
      8       2.2317      1.00000
      9       3.4051      0.10011
     10       3.6995     -0.00715
     11       4.4083     -0.00000
     12       5.1257     -0.00000
     13       6.0947     -0.00000
     14       6.6826     -0.00000
     15       6.9345     -0.00000
     16       7.6870     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.3882      1.00000
      2      -2.3504      1.00000
      3      -1.4913      1.00000
      4      -1.4814      1.00000
      5      -0.3778      1.00000
      6       0.0264      1.00000
      7       1.5504      1.00000
      8       2.2317      1.00000
      9       3.4051      0.10011
     10       3.6995     -0.00715
     11       4.4083     -0.00000
     12       5.1257     -0.00000
     13       6.0947     -0.00000
     14       6.6826     -0.00000
     15       6.9345     -0.00000
     16       7.6870     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6658      1.00000
      2      -1.7785      1.00000
      3      -0.4564      1.00000
      4       0.3119      1.00000
      5       0.3616      1.00000
      6       0.9605      1.00000
      7       1.1447      1.00000
      8       1.4347      1.00000
      9       2.5546      1.00000
     10       2.5946      1.00000
     11       4.4103     -0.00000
     12       4.4727     -0.00000
     13       5.0870     -0.00000
     14       6.4646     -0.00000
     15       6.9466     -0.00000
     16       6.9797     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.6658      1.00000
      2      -1.7785      1.00000
      3      -0.4564      1.00000
      4       0.3119      1.00000
      5       0.3616      1.00000
      6       0.9605      1.00000
      7       1.1447      1.00000
      8       1.4347      1.00000
      9       2.5546      1.00000
     10       2.5946      1.00000
     11       4.4103     -0.00000
     12       4.4727     -0.00000
     13       5.0870     -0.00000
     14       6.4646     -0.00000
     15       6.9466     -0.00000
     16       6.9797     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6658      1.00000
      2      -1.7785      1.00000
      3      -0.4564      1.00000
      4       0.3119      1.00000
      5       0.3616      1.00000
      6       0.9605      1.00000
      7       1.1447      1.00000
      8       1.4347      1.00000
      9       2.5546      1.00000
     10       2.5946      1.00000
     11       4.4103     -0.00000
     12       4.4727     -0.00000
     13       5.0870     -0.00000
     14       6.4646     -0.00000
     15       6.9466     -0.00000
     16       6.9797     -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
117.672 -62.840   0.000  -0.064  -0.000  -0.000  -0.025   0.000
-62.840  33.558  -0.000   0.025   0.000   0.000   0.015  -0.000
  0.000  -0.000   2.104  -0.000  -0.000  -0.326   0.000   0.000
 -0.064   0.025  -0.000   1.636   0.000   0.000  -0.252  -0.000
 -0.000   0.000  -0.000   0.000   2.104   0.000  -0.000  -0.326
 -0.000   0.000  -0.326   0.000   0.000   0.051  -0.000  -0.000
 -0.025   0.015   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    200.8600: real time    202.2761
    FORNL :  cpu time      0.4526: real time      0.4578
    FORCOR:  cpu time      1.9668: real time      1.9770
    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
 -----------------------------------------------------------------------------------------------
   -.322E-05 -.159E-06 0.181E+03   0.436E-13 0.276E-13 -.180E+03   0.321E-05 -.343E-07 -.126E+01
   0.300E-05 0.430E-05 0.895E+02   -.297E-14 0.233E-14 -.897E+02   -.174E-05 -.524E-05 0.202E+00
   0.586E-05 -.611E-09 -.163E+01   -.130E-12 -.794E-13 0.156E+01   -.740E-05 0.106E-05 0.211E+00
   0.151E-06 -.124E-04 -.902E+02   0.124E-12 0.754E-13 0.903E+02   -.690E-06 0.122E-04 -.197E+00
   -.104E-04 -.519E-05 -.179E+03   -.439E-13 -.228E-13 0.178E+03   0.124E-04 0.473E-05 0.102E+01
 -----------------------------------------------------------------------------------------------
   -.398E-05 -.135E-04 0.112E-01   -.971E-14 0.313E-14 0.000E+00   0.579E-05 0.127E-04 -.252E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000      0.000000     -0.118937
      0.00000      0.00000      2.33311         0.000001     -0.000001      0.049936
      1.42873      0.82488      4.66621        -0.000002      0.000001      0.134743
      2.85746      1.64976      7.04381        -0.000000      0.000000     -0.039546
      0.00000      0.00000      9.42660         0.000001     -0.000001     -0.026196
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000000     -0.015220


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89741562 eV

  energy  without entropy=      -13.88762258  energy(sigma->0) =      -13.89415128
 
 d Force =-0.6637520E-03[-0.178E-02, 0.451E-03]  d Energy =-0.4669759E-03-0.197E-03
 d Force = 0.7585759E+01[ 0.756E+01, 0.761E+01]  d Ewald  = 0.7585766E+01-0.706E-05


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


    POTLOK:  cpu time      1.9554: real time      1.9656


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.109E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  10.7992
 eigenvalue spectrum of G is 10.7992


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


    WAVPRE:  cpu time      0.0061: real time      0.0658
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0611: real time      0.0614
    POTLOK:  cpu time      1.9555: real time      1.9666
    EDDIAG:  cpu time    275.4696: real time    277.7051
    CHARGE:  cpu time      0.2007: real time      0.2023
 writing wavefunctions
     LOOP+:  cpu time   4641.4134: real time   4680.3911


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


    POTLOK:  cpu time      0.7247: real time      0.7304
    SETDIJ:  cpu time      1.2297: real time      1.2345
    TRIAL :  cpu time    274.4130: real time    276.6657
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2028: real time      0.2048
    --------------------------------------------
      LOOP:  cpu time    276.5804: real time    278.8463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1161839E-01  (-0.5674445E-02)
 number of electron      15.0000000 magnetization      -0.0000039
 augmentation part       -0.0030196 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.06329685
  -Hartree energ DENC   =      -688.21942568
  -exchange      EXHF   =        33.19760192
  -V(xc)+E(xc)   XCENC  =       -83.56901394
  PAW double counting   =    102642.55037069  -102541.59493332
  entropy T*S    EENTRO =        -0.00985699
  eigenvalues    EBANDS =       -35.88521678
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88578923 eV

  energy without entropy =      -13.87593225  energy(sigma->0) =      -13.88250357
  exchange ACFDT corr.  =        -0.00976186  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7293
    SETDIJ:  cpu time      1.2277: real time      1.2331
    TRIAL :  cpu time    274.8818: real time    277.1451
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2028: real time      0.2044
    --------------------------------------------
      LOOP:  cpu time    277.0397: real time    279.3154

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4423428E-02  (-0.4148187E-02)
 number of electron      15.0000000 magnetization      -0.0000040
 augmentation part       -0.0029782 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.06329685
  -Hartree energ DENC   =      -689.24728644
  -exchange      EXHF   =        33.20280025
  -V(xc)+E(xc)   XCENC  =       -83.56716579
  PAW double counting   =    102645.21608154  -102544.26074008
  entropy T*S    EENTRO =        -0.00978043
  eigenvalues    EBANDS =       -34.86872624
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89021266 eV

  energy without entropy =      -13.88043223  energy(sigma->0) =      -13.88695252
  exchange ACFDT corr.  =        -0.00977286  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7294
    SETDIJ:  cpu time      1.2267: real time      1.2320
    TRIAL :  cpu time    275.3437: real time    277.6036
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2024: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    277.5002: real time    279.7729

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3245363E-02  (-0.2586816E-02)
 number of electron      15.0000000 magnetization      -0.0000040
 augmentation part       -0.0029369 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.06329685
  -Hartree energ DENC   =      -689.70620366
  -exchange      EXHF   =        33.20689643
  -V(xc)+E(xc)   XCENC  =       -83.56575899
  PAW double counting   =    102665.07299818  -102564.11768140
  entropy T*S    EENTRO =        -0.00966196
  eigenvalues    EBANDS =       -34.41860925
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89345802 eV

  energy without entropy =      -13.88379606  energy(sigma->0) =      -13.89023737
  exchange ACFDT corr.  =        -0.00971267  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7292
    SETDIJ:  cpu time      1.2273: real time      1.2327
    TRIAL :  cpu time    275.6949: real time    277.9602
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2027: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time    277.8525: real time    280.1301

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1986427E-02  (-0.1351571E-02)
 number of electron      15.0000000 magnetization      -0.0000040
 augmentation part       -0.0028947 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.06329685
  -Hartree energ DENC   =      -689.47906166
  -exchange      EXHF   =        33.20833171
  -V(xc)+E(xc)   XCENC  =       -83.56532876
  PAW double counting   =    102698.60087475  -102597.64551977
  entropy T*S    EENTRO =        -0.00960470
  eigenvalues    EBANDS =       -34.64975987
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89544445 eV

  energy without entropy =      -13.88583975  energy(sigma->0) =      -13.89224288
  exchange ACFDT corr.  =        -0.00967572  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7297
    SETDIJ:  cpu time      1.2279: real time      1.2328
    TRIAL :  cpu time    275.3746: real time    277.6355
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2027: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    277.5325: real time    279.8059

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1048417E-02  (-0.8229151E-03)
 number of electron      15.0000000 magnetization      -0.0000040
 augmentation part       -0.0028522 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.06329685
  -Hartree energ DENC   =      -689.27958671
  -exchange      EXHF   =        33.20865604
  -V(xc)+E(xc)   XCENC  =       -83.56526258
  PAW double counting   =    102732.12485691  -102631.16938622
  entropy T*S    EENTRO =        -0.00962642
  eigenvalues    EBANDS =       -34.85084670
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89649287 eV

  energy without entropy =      -13.88686645  energy(sigma->0) =      -13.89328406
  exchange ACFDT corr.  =        -0.00978839  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7291
    SETDIJ:  cpu time      1.2289: real time      1.2343
    TRIAL :  cpu time    275.0883: real time    277.3429
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2023: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time    277.2465: real time    279.5137

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6479803E-03  (-0.4425964E-03)
 number of electron      15.0000000 magnetization      -0.0000040
 augmentation part       -0.0028155 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.06329685
  -Hartree energ DENC   =      -689.36372059
  -exchange      EXHF   =        33.20879265
  -V(xc)+E(xc)   XCENC  =       -83.56521593
  PAW double counting   =    102761.13441505  -102660.17884832
  entropy T*S    EENTRO =        -0.00965786
  eigenvalues    EBANDS =       -34.76761838
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89714085 eV

  energy without entropy =      -13.88748299  energy(sigma->0) =      -13.89392156
  exchange ACFDT corr.  =        -0.00978946  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7232: real time      0.7290
    SETDIJ:  cpu time      1.2320: real time      1.2370
    TRIAL :  cpu time    276.0370: real time    278.3003
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2027: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    278.1986: real time    280.4742

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3309056E-03  (-0.2392578E-03)
 number of electron      15.0000000 magnetization      -0.0000040
 augmentation part       -0.0027872 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.06329685
  -Hartree energ DENC   =      -689.46331745
  -exchange      EXHF   =        33.20861749
  -V(xc)+E(xc)   XCENC  =       -83.56526605
  PAW double counting   =    102789.12215357  -102688.16647987
  entropy T*S    EENTRO =        -0.00965426
  eigenvalues    EBANDS =       -34.66820270
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89747175 eV

  energy without entropy =      -13.88781750  energy(sigma->0) =      -13.89425367
  exchange ACFDT corr.  =        -0.00964119  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7292
    SETDIJ:  cpu time      1.2355: real time      1.2406
    TRIAL :  cpu time    275.0796: real time    277.3297
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2025: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time    277.2445: real time    279.5070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1947363E-03  (-0.1565435E-03)
 number of electron      15.0000000 magnetization      -0.0000041
 augmentation part       -0.0027657 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.06329685
  -Hartree energ DENC   =      -689.40743404
  -exchange      EXHF   =        33.20815909
  -V(xc)+E(xc)   XCENC  =       -83.56543794
  PAW double counting   =    102819.66312469  -102718.70745909
  entropy T*S    EENTRO =        -0.00963321
  eigenvalues    EBANDS =       -34.72364605
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89766649 eV

  energy without entropy =      -13.88803328  energy(sigma->0) =      -13.89445542
  exchange ACFDT corr.  =        -0.00964930  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7293
    SETDIJ:  cpu time      1.2387: real time      1.2438
    TRIAL :  cpu time    275.6789: real time    277.9520
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2027: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    277.8477: real time    280.1329

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1255716E-03  (-0.9046032E-04)
 number of electron      15.0000000 magnetization      -0.0000041
 augmentation part       -0.0027469 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.06329685
  -Hartree energ DENC   =      -689.31596030
  -exchange      EXHF   =        33.20783522
  -V(xc)+E(xc)   XCENC  =       -83.56557492
  PAW double counting   =    102850.50707014  -102749.55139457
  entropy T*S    EENTRO =        -0.00962026
  eigenvalues    EBANDS =       -34.81481552
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89779206 eV

  energy without entropy =      -13.88817180  energy(sigma->0) =      -13.89458531
  exchange ACFDT corr.  =        -0.00963163  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7289
    SETDIJ:  cpu time      1.2344: real time      1.2397
    TRIAL :  cpu time    275.9445: real time    278.2073
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2020: real time      0.2040
    --------------------------------------------
      LOOP:  cpu time    278.1081: real time    280.3836

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7425943E-04  (-0.5336031E-04)
 number of electron      15.0000000 magnetization      -0.0000042
 augmentation part       -0.0027296 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.06329685
  -Hartree energ DENC   =      -689.31417082
  -exchange      EXHF   =        33.20788854
  -V(xc)+E(xc)   XCENC  =       -83.56557106
  PAW double counting   =    102880.05047012  -102779.09482462
  entropy T*S    EENTRO =        -0.00961558
  eigenvalues    EBANDS =       -34.81671933
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89786632 eV

  energy without entropy =      -13.88825074  energy(sigma->0) =      -13.89466113
  exchange ACFDT corr.  =        -0.00961780  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7292
    SETDIJ:  cpu time      1.2359: real time      1.2412
    TRIAL :  cpu time    275.4368: real time    277.6929
    CORREC:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.2021: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    277.6024: real time    279.8709

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4285955E-04  (-0.2739144E-04)
 number of electron      15.0000000 magnetization      -0.0000042
 augmentation part       -0.0027142 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.06329685
  -Hartree energ DENC   =      -689.36729205
  -exchange      EXHF   =        33.20813086
  -V(xc)+E(xc)   XCENC  =       -83.56548831
  PAW double counting   =    102908.22721193  -102807.27161356
  entropy T*S    EENTRO =        -0.00961034
  eigenvalues    EBANDS =       -34.76392357
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89790918 eV

  energy without entropy =      -13.88829884  energy(sigma->0) =      -13.89470574
  exchange ACFDT corr.  =        -0.00961596  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7241: real time      0.7299
    SETDIJ:  cpu time      1.2400: real time      1.2451
    TRIAL :  cpu time    275.0646: real time    277.2996
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2027: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    277.2348: real time    279.4823

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2214256E-04  (-0.1519938E-04)
 number of electron      15.0000000 magnetization      -0.0000042
 augmentation part       -0.0027021 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.06329685
  -Hartree energ DENC   =      -689.39264276
  -exchange      EXHF   =        33.20828614
  -V(xc)+E(xc)   XCENC  =       -83.56543398
  PAW double counting   =    102934.60816986  -102833.65264934
  entropy T*S    EENTRO =        -0.00960340
  eigenvalues    EBANDS =       -34.73873200
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89793132 eV

  energy without entropy =      -13.88832793  energy(sigma->0) =      -13.89473019
  exchange ACFDT corr.  =        -0.00961400  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7291
    SETDIJ:  cpu time      1.2408: real time      1.2462
    TRIAL :  cpu time    275.9831: real time    278.2473
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2017: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    278.1527: real time    280.4294

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1238393E-04  (-0.8195598E-05)
 number of electron      15.0000000 magnetization      -0.0000043
 augmentation part       -0.0026926 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.06329685
  -Hartree energ DENC   =      -689.37864611
  -exchange      EXHF   =        33.20830030
  -V(xc)+E(xc)   XCENC  =       -83.56543155
  PAW double counting   =    102956.97719533  -102856.02169135
  entropy T*S    EENTRO =        -0.00959836
  eigenvalues    EBANDS =       -34.75274804
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89794371 eV

  energy without entropy =      -13.88834535  energy(sigma->0) =      -13.89474426
  exchange ACFDT corr.  =        -0.00961050  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  14)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7295
    SETDIJ:  cpu time      1.2342: real time      1.2395
    TRIAL :  cpu time    275.2945: real time    277.5474
    CORREC:  cpu time      0.0028: real time      0.0029
    EDDIAG:  cpu time    275.1702: real time    277.3990
    CHARGE:  cpu time      0.2025: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    552.6297: real time    557.1237

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6629823E-05  (-0.4790464E-05)
 number of electron      15.0000000 magnetization      -0.0000043
 augmentation part       -0.0026852 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.06329685
  -Hartree energ DENC   =      -689.36308071
  -exchange      EXHF   =        33.20826972
  -V(xc)+E(xc)   XCENC  =       -83.56544374
  PAW double counting   =    102975.41150193  -102874.45598472
  entropy T*S    EENTRO =        -0.00959623
  eigenvalues    EBANDS =       -34.76829932
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89795034 eV

  energy without entropy =      -13.88835411  energy(sigma->0) =      -13.89475160
  exchange ACFDT corr.  =        -0.00960843  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9927


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7484       2 -69.7995       3 -69.8788       4 -69.7822       5 -69.7449
 
 
 
 E-fermi :   3.2810     XC(G=0):  -5.1228     alpha+bet : -8.9779

 Fermi energy:         3.2810409235

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8645      1.00000
      2      -9.9508      1.00000
      3      -8.5730      1.00000
      4      -6.7077      1.00000
      5      -4.3347      1.00000
      6      -1.5543      1.00000
      7       1.6094      1.00000
      8       4.6172     -0.00000
      9       5.3829     -0.00000
     10       7.9139     -0.00000
     11       7.9772     -0.00000
     12      11.8863      0.00000
     13      12.1762      0.00000
     14      16.0936      0.00000
     15      16.1414      0.00000
     16      16.2349      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5640      1.00000
      2      -9.6500      1.00000
      3      -8.2709      1.00000
      4      -6.4031      1.00000
      5      -4.0232      1.00000
      6      -1.2501      1.00000
      7       1.9183      1.00000
      8       4.8808     -0.00000
      9       5.6342     -0.00000
     10       8.1552     -0.00000
     11       8.2145     -0.00000
     12      12.0271      0.00000
     13      12.2823      0.00000
     14      12.4992      0.00000
     15      13.2649      0.00000
     16      14.0657      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5640      1.00000
      2      -9.6500      1.00000
      3      -8.2709      1.00000
      4      -6.4031      1.00000
      5      -4.0232      1.00000
      6      -1.2501      1.00000
      7       1.9183      1.00000
      8       4.8808     -0.00000
      9       5.6342     -0.00000
     10       8.1552     -0.00000
     11       8.2145     -0.00000
     12      12.0271      0.00000
     13      12.2823      0.00000
     14      12.4992      0.00000
     15      13.2651      0.00000
     16      14.0421      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5640      1.00000
      2      -9.6500      1.00000
      3      -8.2709      1.00000
      4      -6.4031      1.00000
      5      -4.0232      1.00000
      6      -1.2501      1.00000
      7       1.9183      1.00000
      8       4.8808     -0.00000
      9       5.6342     -0.00000
     10       8.1552     -0.00000
     11       8.2145     -0.00000
     12      12.0271      0.00000
     13      12.2823      0.00000
     14      12.4992      0.00000
     15      13.2649      0.00000
     16      14.0813      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6622      1.00000
      2      -8.7472      1.00000
      3      -7.3643      1.00000
      4      -5.4895      1.00000
      5      -3.0920      1.00000
      6      -0.3414      1.00000
      7       2.8111      1.00219
      8       5.6218     -0.00000
      9       6.3721     -0.00000
     10       8.0237     -0.00000
     11       8.7659      0.00000
     12       8.9033      0.00000
     13       9.3347      0.00000
     14      10.0856      0.00000
     15      11.6010      0.00000
     16      12.4330      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6622      1.00000
      2      -8.7472      1.00000
      3      -7.3643      1.00000
      4      -5.4895      1.00000
      5      -3.0920      1.00000
      6      -0.3414      1.00000
      7       2.8111      1.00219
      8       5.6218     -0.00000
      9       6.3721     -0.00000
     10       8.0237     -0.00000
     11       8.7659      0.00000
     12       8.9033      0.00000
     13       9.3347      0.00000
     14      10.0856      0.00000
     15      11.6010      0.00000
     16      12.6220      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6622      1.00000
      2      -8.7472      1.00000
      3      -7.3643      1.00000
      4      -5.4895      1.00000
      5      -3.0920      1.00000
      6      -0.3414      1.00000
      7       2.8111      1.00219
      8       5.6218     -0.00000
      9       6.3721     -0.00000
     10       8.0237     -0.00000
     11       8.7659      0.00000
     12       8.9033      0.00000
     13       9.3347      0.00000
     14      10.0856      0.00000
     15      11.6011      0.00000
     16      12.7043      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1570      1.00000
      2      -7.2405      1.00000
      3      -5.8520      1.00000
      4      -3.9693      1.00000
      5      -1.5599      1.00000
      6       1.1252      1.00000
      7       3.5783     -0.02819
      8       4.4340     -0.00000
      9       5.0298     -0.00000
     10       6.0938     -0.00000
     11       7.0822     -0.00000
     12       7.6606     -0.00000
     13       7.8480     -0.00000
     14       9.7505      0.00000
     15      10.1259      0.00000
     16      10.3612      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1570      1.00000
      2      -7.2405      1.00000
      3      -5.8520      1.00000
      4      -3.9693      1.00000
      5      -1.5599      1.00000
      6       1.1252      1.00000
      7       3.5783     -0.02819
      8       4.4340     -0.00000
      9       5.0298     -0.00000
     10       6.0938     -0.00000
     11       7.0822     -0.00000
     12       7.6606     -0.00000
     13       7.8480     -0.00000
     14       9.7505      0.00000
     15      10.1259      0.00000
     16      10.3612      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1570      1.00000
      2      -7.2405      1.00000
      3      -5.8520      1.00000
      4      -3.9693      1.00000
      5      -1.5599      1.00000
      6       1.1252      1.00000
      7       3.5783     -0.02819
      8       4.4340     -0.00000
      9       5.0298     -0.00000
     10       6.0938     -0.00000
     11       7.0822     -0.00000
     12       7.6606     -0.00000
     13       7.8480     -0.00000
     14       9.7505      0.00000
     15      10.1259      0.00000
     16      10.3612      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0428      1.00000
      2      -5.1257      1.00000
      3      -3.7360      1.00000
      4      -1.8715      1.00000
      5      -0.1026      1.00000
      6       0.3581      1.00000
      7       1.2182      1.00000
      8       2.4759      1.00000
      9       3.4006      0.08170
     10       4.2302     -0.00000
     11       6.2271     -0.00000
     12       6.5638     -0.00000
     13       8.5994     -0.00000
     14       9.0262      0.00000
     15       9.3929      0.00000
     16      10.5887      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0428      1.00000
      2      -5.1257      1.00000
      3      -3.7360      1.00000
      4      -1.8715      1.00000
      5      -0.1026      1.00000
      6       0.3581      1.00000
      7       1.2182      1.00000
      8       2.4759      1.00000
      9       3.4006      0.08170
     10       4.2302     -0.00000
     11       6.2271     -0.00000
     12       6.5638     -0.00000
     13       8.5994     -0.00000
     14       9.0262      0.00000
     15       9.3929      0.00000
     16      10.5938      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0428      1.00000
      2      -5.1257      1.00000
      3      -3.7360      1.00000
      4      -1.8716      1.00000
      5      -0.1026      1.00000
      6       0.3581      1.00000
      7       1.2182      1.00000
      8       2.4759      1.00000
      9       3.4006      0.08169
     10       4.2302     -0.00000
     11       6.2271     -0.00000
     12       6.5638     -0.00000
     13       8.5994     -0.00000
     14       9.0262      0.00000
     15       9.3929      0.00000
     16      10.5625      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3338      1.00000
      2      -3.2999      1.00000
      3      -2.4236      1.00000
      4      -2.4053      1.00000
      5      -1.2732      1.00000
      6      -0.8680      1.00000
      7       0.6777      1.00000
      8       1.3842      1.00000
      9       3.3841      0.12297
     10       3.4919     -0.02969
     11       5.7098     -0.00000
     12       6.0369     -0.00000
     13       8.3764     -0.00000
     14       8.8580      0.00000
     15      10.4534      0.00000
     16      10.6009      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3338      1.00000
      2      -3.2999      1.00000
      3      -2.4236      1.00000
      4      -2.4053      1.00000
      5      -1.2732      1.00000
      6      -0.8680      1.00000
      7       0.6777      1.00000
      8       1.3842      1.00000
      9       3.3841      0.12297
     10       3.4919     -0.02969
     11       5.7098     -0.00000
     12       6.0369     -0.00000
     13       8.3764     -0.00000
     14       8.8580      0.00000
     15      10.2899      0.00000
     16      10.5627      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3338      1.00000
      2      -3.2999      1.00000
      3      -2.4236      1.00000
      4      -2.4053      1.00000
      5      -1.2732      1.00000
      6      -0.8680      1.00000
      7       0.6777      1.00000
      8       1.3842      1.00000
      9       3.3841      0.12296
     10       3.4919     -0.02969
     11       5.7098     -0.00000
     12       6.0369     -0.00000
     13       8.3764     -0.00000
     14       8.8580      0.00000
     15      10.2912      0.00000
     16      10.5645      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9629      1.00000
      2      -9.0482      1.00000
      3      -7.6666      1.00000
      4      -5.7940      1.00000
      5      -3.4018      1.00000
      6      -0.6433      1.00000
      7       2.5210      1.00000
      8       5.3924     -0.00000
      9       6.1321     -0.00000
     10       8.6047     -0.00000
     11       8.6260     -0.00000
     12      10.5055      0.00000
     13      10.5544      0.00000
     14      11.0493      0.00000
     15      11.2027      0.00000
     16      12.0638      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9629      1.00000
      2      -9.0482      1.00000
      3      -7.6666      1.00000
      4      -5.7940      1.00000
      5      -3.4018      1.00000
      6      -0.6433      1.00000
      7       2.5210      1.00000
      8       5.3924     -0.00000
      9       6.1321     -0.00000
     10       8.6047     -0.00000
     11       8.6260     -0.00000
     12      10.5055      0.00000
     13      10.5544      0.00000
     14      11.0494      0.00000
     15      11.2023      0.00000
     16      12.0839      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9629      1.00000
      2      -9.0482      1.00000
      3      -7.6666      1.00000
      4      -5.7940      1.00000
      5      -3.4018      1.00000
      6      -0.6433      1.00000
      7       2.5210      1.00000
      8       5.3924     -0.00000
      9       6.1321     -0.00000
     10       8.6047     -0.00000
     11       8.6260     -0.00000
     12      10.5055      0.00000
     13      10.5544      0.00000
     14      11.0493      0.00000
     15      11.2024      0.00000
     16      12.0660      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7593      1.00000
      2      -7.8434      1.00000
      3      -6.4572      1.00000
      4      -4.5766      1.00000
      5      -2.1679      1.00000
      6       0.5548      1.00000
      7       3.6281     -0.01708
      8       5.8663     -0.00000
      9       6.7055     -0.00000
     10       7.0641     -0.00000
     11       7.2066     -0.00000
     12       8.2380     -0.00000
     13       8.8195      0.00000
     14       9.4068      0.00000
     15       9.7894      0.00000
     16       9.9721      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7593      1.00000
      2      -7.8434      1.00000
      3      -6.4572      1.00000
      4      -4.5766      1.00000
      5      -2.1679      1.00000
      6       0.5548      1.00000
      7       3.6281     -0.01709
      8       5.8663     -0.00000
      9       6.7055     -0.00000
     10       7.0641     -0.00000
     11       7.2066     -0.00000
     12       8.2380     -0.00000
     13       8.8195      0.00000
     14       9.4055      0.00000
     15       9.7845      0.00000
     16       9.9712      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7593      1.00000
      2      -7.8434      1.00000
      3      -6.4572      1.00000
      4      -4.5766      1.00000
      5      -2.1679      1.00000
      6       0.5548      1.00000
      7       3.6281     -0.01708
      8       5.8663     -0.00000
      9       6.7055     -0.00000
     10       7.0641     -0.00000
     11       7.2066     -0.00000
     12       8.2380     -0.00000
     13       8.8197      0.00000
     14       9.4091      0.00000
     15       9.7892      0.00000
     16       9.9611      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7593      1.00000
      2      -7.8434      1.00000
      3      -6.4572      1.00000
      4      -4.5766      1.00000
      5      -2.1679      1.00000
      6       0.5548      1.00000
      7       3.6281     -0.01708
      8       5.8663     -0.00000
      9       6.7055     -0.00000
     10       7.0641     -0.00000
     11       7.2066     -0.00000
     12       8.2380     -0.00000
     13       8.8195      0.00000
     14       9.4042      0.00000
     15       9.7866      0.00000
     16       9.9677      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7593      1.00000
      2      -7.8434      1.00000
      3      -6.4572      1.00000
      4      -4.5766      1.00000
      5      -2.1679      1.00000
      6       0.5548      1.00000
      7       3.6281     -0.01708
      8       5.8663     -0.00000
      9       6.7055     -0.00000
     10       7.0641     -0.00000
     11       7.2066     -0.00000
     12       8.2380     -0.00000
     13       8.8195      0.00000
     14       9.4035      0.00000
     15       9.7912      0.00000
     16       9.9602      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7593      1.00000
      2      -7.8434      1.00000
      3      -6.4572      1.00000
      4      -4.5766      1.00000
      5      -2.1679      1.00000
      6       0.5548      1.00000
      7       3.6281     -0.01708
      8       5.8663     -0.00000
      9       6.7055     -0.00000
     10       7.0641     -0.00000
     11       7.2066     -0.00000
     12       8.2380     -0.00000
     13       8.8195      0.00000
     14       9.4035      0.00000
     15       9.7862      0.00000
     16       9.9281      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9492      1.00000
      2      -6.0321      1.00000
      3      -4.6417      1.00000
      4      -2.7599      1.00000
      5      -0.3806      1.00000
      6       1.8308      1.00000
      7       2.4705      1.00000
      8       3.2415      0.66482
      9       4.4432     -0.00000
     10       5.4855     -0.00000
     11       6.1472     -0.00000
     12       7.4867     -0.00000
     13       8.0943     -0.00000
     14       8.3936     -0.00000
     15       8.7017     -0.00000
     16       8.9273      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9492      1.00000
      2      -6.0321      1.00000
      3      -4.6417      1.00000
      4      -2.7599      1.00000
      5      -0.3806      1.00000
      6       1.8308      1.00000
      7       2.4705      1.00000
      8       3.2415      0.66481
      9       4.4432     -0.00000
     10       5.4855     -0.00000
     11       6.1472     -0.00000
     12       7.4867     -0.00000
     13       8.0943     -0.00000
     14       8.3936     -0.00000
     15       8.7017     -0.00000
     16       8.9273      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9492      1.00000
      2      -6.0321      1.00000
      3      -4.6417      1.00000
      4      -2.7599      1.00000
      5      -0.3806      1.00000
      6       1.8308      1.00000
      7       2.4705      1.00000
      8       3.2415      0.66482
      9       4.4432     -0.00000
     10       5.4855     -0.00000
     11       6.1472     -0.00000
     12       7.4867     -0.00000
     13       8.0943     -0.00000
     14       8.3936     -0.00000
     15       8.7017     -0.00000
     16       8.9275      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9492      1.00000
      2      -6.0321      1.00000
      3      -4.6417      1.00000
      4      -2.7599      1.00000
      5      -0.3806      1.00000
      6       1.8308      1.00000
      7       2.4705      1.00000
      8       3.2415      0.66482
      9       4.4432     -0.00000
     10       5.4855     -0.00000
     11       6.1472     -0.00000
     12       7.4867     -0.00000
     13       8.0943     -0.00000
     14       8.3936     -0.00000
     15       8.7017     -0.00000
     16       8.9273      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9492      1.00000
      2      -6.0321      1.00000
      3      -4.6417      1.00000
      4      -2.7599      1.00000
      5      -0.3806      1.00000
      6       1.8308      1.00000
      7       2.4705      1.00000
      8       3.2415      0.66482
      9       4.4432     -0.00000
     10       5.4855     -0.00000
     11       6.1472     -0.00000
     12       7.4867     -0.00000
     13       8.0943     -0.00000
     14       8.3936     -0.00000
     15       8.7017     -0.00000
     16       8.9273      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9492      1.00000
      2      -6.0321      1.00000
      3      -4.6417      1.00000
      4      -2.7599      1.00000
      5      -0.3806      1.00000
      6       1.8308      1.00000
      7       2.4705      1.00000
      8       3.2415      0.66481
      9       4.4432     -0.00000
     10       5.4855     -0.00000
     11       6.1472     -0.00000
     12       7.4867     -0.00000
     13       8.0943     -0.00000
     14       8.3936     -0.00000
     15       8.7017     -0.00000
     16       8.9273      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5260      1.00000
      2      -3.6133      1.00000
      3      -2.2403      1.00000
      4      -1.5071      1.00000
      5      -0.7446      1.00000
      6      -0.3413      1.00000
      7       0.9022      1.00000
      8       2.2936      1.00000
      9       2.8553      1.00515
     10       4.7182     -0.00000
     11       5.0733     -0.00000
     12       6.9323     -0.00000
     13       7.4670     -0.00000
     14       7.7786     -0.00000
     15       8.4269     -0.00000
     16       9.3364      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5260      1.00000
      2      -3.6133      1.00000
      3      -2.2403      1.00000
      4      -1.5071      1.00000
      5      -0.7446      1.00000
      6      -0.3413      1.00000
      7       0.9022      1.00000
      8       2.2936      1.00000
      9       2.8553      1.00515
     10       4.7182     -0.00000
     11       5.0733     -0.00000
     12       6.9323     -0.00000
     13       7.4670     -0.00000
     14       7.7786     -0.00000
     15       8.4269     -0.00000
     16       9.3404      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5260      1.00000
      2      -3.6133      1.00000
      3      -2.2403      1.00000
      4      -1.5071      1.00000
      5      -0.7446      1.00000
      6      -0.3413      1.00000
      7       0.9022      1.00000
      8       2.2936      1.00000
      9       2.8553      1.00515
     10       4.7182     -0.00000
     11       5.0733     -0.00000
     12       6.9323     -0.00000
     13       7.4670     -0.00000
     14       7.7786     -0.00000
     15       8.4269     -0.00000
     16       9.3340      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5260      1.00000
      2      -3.6133      1.00000
      3      -2.2403      1.00000
      4      -1.5071      1.00000
      5      -0.7446      1.00000
      6      -0.3413      1.00000
      7       0.9022      1.00000
      8       2.2936      1.00000
      9       2.8553      1.00515
     10       4.7182     -0.00000
     11       5.0733     -0.00000
     12       6.9323     -0.00000
     13       7.4670     -0.00000
     14       7.7786     -0.00000
     15       8.4269     -0.00000
     16       9.3347      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5260      1.00000
      2      -3.6133      1.00000
      3      -2.2403      1.00000
      4      -1.5071      1.00000
      5      -0.7446      1.00000
      6      -0.3413      1.00000
      7       0.9022      1.00000
      8       2.2936      1.00000
      9       2.8553      1.00515
     10       4.7182     -0.00000
     11       5.0733     -0.00000
     12       6.9323     -0.00000
     13       7.4670     -0.00000
     14       7.7786     -0.00000
     15       8.4269     -0.00000
     16       9.3626      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5260      1.00000
      2      -3.6133      1.00000
      3      -2.2403      1.00000
      4      -1.5071      1.00000
      5      -0.7446      1.00000
      6      -0.3413      1.00000
      7       0.9022      1.00000
      8       2.2936      1.00000
      9       2.8553      1.00515
     10       4.7182     -0.00000
     11       5.0733     -0.00000
     12       6.9323     -0.00000
     13       7.4670     -0.00000
     14       7.7786     -0.00000
     15       8.4269     -0.00000
     16       9.3340      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2507      1.00000
      2      -6.3339      1.00000
      3      -4.9442      1.00000
      4      -3.0600      1.00000
      5      -0.6579      1.00000
      6       1.9755      1.00000
      7       4.2810     -0.00000
      8       4.7041     -0.00000
      9       5.3082     -0.00000
     10       5.5898     -0.00000
     11       6.0945     -0.00000
     12       6.6062     -0.00000
     13       7.1333     -0.00000
     14       7.8369     -0.00000
     15       8.4072     -0.00000
     16       8.6962     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2507      1.00000
      2      -6.3339      1.00000
      3      -4.9442      1.00000
      4      -3.0600      1.00000
      5      -0.6579      1.00000
      6       1.9755      1.00000
      7       4.2810     -0.00000
      8       4.7041     -0.00000
      9       5.3082     -0.00000
     10       5.5898     -0.00000
     11       6.0945     -0.00000
     12       6.6062     -0.00000
     13       7.1333     -0.00000
     14       7.8373     -0.00000
     15       8.4071     -0.00000
     16       8.7445      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2507      1.00000
      2      -6.3339      1.00000
      3      -4.9442      1.00000
      4      -3.0600      1.00000
      5      -0.6579      1.00000
      6       1.9755      1.00000
      7       4.2810     -0.00000
      8       4.7041     -0.00000
      9       5.3082     -0.00000
     10       5.5898     -0.00000
     11       6.0945     -0.00000
     12       6.6062     -0.00000
     13       7.1333     -0.00000
     14       7.8369     -0.00000
     15       8.4077     -0.00000
     16       8.6894     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1291      1.00000
      2      -4.2147      1.00000
      3      -2.8313      1.00000
      4      -0.9779      1.00000
      5       0.7918      1.00000
      6       1.2243      1.00000
      7       2.0694      1.00000
      8       3.2439      0.65418
      9       3.7300     -0.00334
     10       4.2794     -0.00000
     11       4.7182     -0.00000
     12       5.1813     -0.00000
     13       6.2431     -0.00000
     14       7.2483     -0.00000
     15       7.5856     -0.00000
     16       7.9837     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1291      1.00000
      2      -4.2147      1.00000
      3      -2.8313      1.00000
      4      -0.9779      1.00000
      5       0.7918      1.00000
      6       1.2243      1.00000
      7       2.0694      1.00000
      8       3.2439      0.65418
      9       3.7300     -0.00334
     10       4.2794     -0.00000
     11       4.7182     -0.00000
     12       5.1813     -0.00000
     13       6.2431     -0.00000
     14       7.2483     -0.00000
     15       7.5856     -0.00000
     16       7.9837     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1291      1.00000
      2      -4.2147      1.00000
      3      -2.8313      1.00000
      4      -0.9779      1.00000
      5       0.7918      1.00000
      6       1.2243      1.00000
      7       2.0694      1.00000
      8       3.2439      0.65418
      9       3.7300     -0.00334
     10       4.2794     -0.00000
     11       4.7182     -0.00000
     12       5.1813     -0.00000
     13       6.2431     -0.00000
     14       7.2483     -0.00000
     15       7.5856     -0.00000
     16       7.9837     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1291      1.00000
      2      -4.2147      1.00000
      3      -2.8313      1.00000
      4      -0.9779      1.00000
      5       0.7918      1.00000
      6       1.2243      1.00000
      7       2.0694      1.00000
      8       3.2439      0.65418
      9       3.7300     -0.00334
     10       4.2794     -0.00000
     11       4.7182     -0.00000
     12       5.1813     -0.00000
     13       6.2431     -0.00000
     14       7.2483     -0.00000
     15       7.5856     -0.00000
     16       7.9837     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1291      1.00000
      2      -4.2147      1.00000
      3      -2.8313      1.00000
      4      -0.9779      1.00000
      5       0.7918      1.00000
      6       1.2243      1.00000
      7       2.0694      1.00000
      8       3.2439      0.65418
      9       3.7300     -0.00334
     10       4.2794     -0.00000
     11       4.7182     -0.00000
     12       5.1813     -0.00000
     13       6.2431     -0.00000
     14       7.2483     -0.00000
     15       7.5856     -0.00000
     16       7.9837     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1291      1.00000
      2      -4.2147      1.00000
      3      -2.8313      1.00000
      4      -0.9779      1.00000
      5       0.7918      1.00000
      6       1.2243      1.00000
      7       2.0694      1.00000
      8       3.2439      0.65417
      9       3.7300     -0.00334
     10       4.2794     -0.00000
     11       4.7182     -0.00000
     12       5.1813     -0.00000
     13       6.2431     -0.00000
     14       7.2483     -0.00000
     15       7.5856     -0.00000
     16       7.9837     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4171      1.00000
      2      -2.3790      1.00000
      3      -1.5100      1.00000
      4      -1.4999      1.00000
      5      -0.3894      1.00000
      6       0.0149      1.00000
      7       1.5373      1.00000
      8       2.2220      1.00000
      9       3.3803      0.13006
     10       3.6934     -0.00655
     11       4.4143     -0.00000
     12       5.1239     -0.00000
     13       6.0888     -0.00000
     14       6.6799     -0.00000
     15       6.9348     -0.00000
     16       7.6764     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4171      1.00000
      2      -2.3790      1.00000
      3      -1.5100      1.00000
      4      -1.4999      1.00000
      5      -0.3894      1.00000
      6       0.0149      1.00000
      7       1.5373      1.00000
      8       2.2220      1.00000
      9       3.3803      0.13006
     10       3.6934     -0.00655
     11       4.4143     -0.00000
     12       5.1239     -0.00000
     13       6.0888     -0.00000
     14       6.6799     -0.00000
     15       6.9348     -0.00000
     16       7.6764     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4171      1.00000
      2      -2.3790      1.00000
      3      -1.5100      1.00000
      4      -1.4999      1.00000
      5      -0.3894      1.00000
      6       0.0149      1.00000
      7       1.5373      1.00000
      8       2.2220      1.00000
      9       3.3803      0.13006
     10       3.6934     -0.00655
     11       4.4143     -0.00000
     12       5.1239     -0.00000
     13       6.0888     -0.00000
     14       6.6799     -0.00000
     15       6.9348     -0.00000
     16       7.6764     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6947      1.00000
      2      -1.7969      1.00000
      3      -0.4679      1.00000
      4       0.2829      1.00000
      5       0.3334      1.00000
      6       0.9375      1.00000
      7       1.1291      1.00000
      8       1.4198      1.00000
      9       2.5502      1.00000
     10       2.5800      1.00000
     11       4.4193     -0.00000
     12       4.4625     -0.00000
     13       5.0781     -0.00000
     14       6.4646     -0.00000
     15       6.9588     -0.00000
     16       6.9885     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.6947      1.00000
      2      -1.7969      1.00000
      3      -0.4679      1.00000
      4       0.2829      1.00000
      5       0.3334      1.00000
      6       0.9375      1.00000
      7       1.1291      1.00000
      8       1.4198      1.00000
      9       2.5502      1.00000
     10       2.5800      1.00000
     11       4.4193     -0.00000
     12       4.4625     -0.00000
     13       5.0781     -0.00000
     14       6.4646     -0.00000
     15       6.9588     -0.00000
     16       6.9885     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6947      1.00000
      2      -1.7969      1.00000
      3      -0.4679      1.00000
      4       0.2829      1.00000
      5       0.3334      1.00000
      6       0.9375      1.00000
      7       1.1291      1.00000
      8       1.4198      1.00000
      9       2.5502      1.00000
     10       2.5800      1.00000
     11       4.4193     -0.00000
     12       4.4625     -0.00000
     13       5.0781     -0.00000
     14       6.4646     -0.00000
     15       6.9588     -0.00000
     16       6.9885     -0.00000
 Fermi energy:         3.2810409235

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8645      1.00000
      2      -9.9508      1.00000
      3      -8.5730      1.00000
      4      -6.7078      1.00000
      5      -4.3347      1.00000
      6      -1.5543      1.00000
      7       1.6094      1.00000
      8       4.6171     -0.00000
      9       5.3829     -0.00000
     10       7.9139     -0.00000
     11       7.9772     -0.00000
     12      11.8863      0.00000
     13      12.1762      0.00000
     14      16.0965      0.00000
     15      16.1229      0.00000
     16      16.4081      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5640      1.00000
      2      -9.6500      1.00000
      3      -8.2709      1.00000
      4      -6.4031      1.00000
      5      -4.0232      1.00000
      6      -1.2501      1.00000
      7       1.9183      1.00000
      8       4.8808     -0.00000
      9       5.6342     -0.00000
     10       8.1552     -0.00000
     11       8.2145     -0.00000
     12      12.0271      0.00000
     13      12.2823      0.00000
     14      12.4992      0.00000
     15      13.2649      0.00000
     16      14.1668      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5640      1.00000
      2      -9.6500      1.00000
      3      -8.2709      1.00000
      4      -6.4031      1.00000
      5      -4.0232      1.00000
      6      -1.2501      1.00000
      7       1.9183      1.00000
      8       4.8808     -0.00000
      9       5.6342     -0.00000
     10       8.1552     -0.00000
     11       8.2145     -0.00000
     12      12.0271      0.00000
     13      12.2823      0.00000
     14      12.4991      0.00000
     15      13.2648      0.00000
     16      14.0418      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5640      1.00000
      2      -9.6500      1.00000
      3      -8.2709      1.00000
      4      -6.4031      1.00000
      5      -4.0232      1.00000
      6      -1.2501      1.00000
      7       1.9183      1.00000
      8       4.8808     -0.00000
      9       5.6342     -0.00000
     10       8.1552     -0.00000
     11       8.2145     -0.00000
     12      12.0271      0.00000
     13      12.2823      0.00000
     14      12.4992      0.00000
     15      13.2649      0.00000
     16      14.1299      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6622      1.00000
      2      -8.7472      1.00000
      3      -7.3643      1.00000
      4      -5.4895      1.00000
      5      -3.0920      1.00000
      6      -0.3414      1.00000
      7       2.8111      1.00219
      8       5.6218     -0.00000
      9       6.3721     -0.00000
     10       8.0237     -0.00000
     11       8.7659      0.00000
     12       8.9033      0.00000
     13       9.3347      0.00000
     14      10.0856      0.00000
     15      11.6021      0.00000
     16      12.4627      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6622      1.00000
      2      -8.7472      1.00000
      3      -7.3643      1.00000
      4      -5.4895      1.00000
      5      -3.0920      1.00000
      6      -0.3414      1.00000
      7       2.8111      1.00219
      8       5.6218     -0.00000
      9       6.3721     -0.00000
     10       8.0237     -0.00000
     11       8.7659      0.00000
     12       8.9033      0.00000
     13       9.3347      0.00000
     14      10.0856      0.00000
     15      11.6010      0.00000
     16      12.6986      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6622      1.00000
      2      -8.7472      1.00000
      3      -7.3643      1.00000
      4      -5.4895      1.00000
      5      -3.0920      1.00000
      6      -0.3414      1.00000
      7       2.8111      1.00219
      8       5.6218     -0.00000
      9       6.3721     -0.00000
     10       8.0237     -0.00000
     11       8.7659      0.00000
     12       8.9033      0.00000
     13       9.3347      0.00000
     14      10.0856      0.00000
     15      11.6010      0.00000
     16      12.4197      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1570      1.00000
      2      -7.2405      1.00000
      3      -5.8520      1.00000
      4      -3.9693      1.00000
      5      -1.5599      1.00000
      6       1.1252      1.00000
      7       3.5783     -0.02819
      8       4.4340     -0.00000
      9       5.0298     -0.00000
     10       6.0938     -0.00000
     11       7.0822     -0.00000
     12       7.6606     -0.00000
     13       7.8480     -0.00000
     14       9.7505      0.00000
     15      10.1259      0.00000
     16      10.3612      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1570      1.00000
      2      -7.2405      1.00000
      3      -5.8520      1.00000
      4      -3.9693      1.00000
      5      -1.5599      1.00000
      6       1.1252      1.00000
      7       3.5783     -0.02819
      8       4.4340     -0.00000
      9       5.0298     -0.00000
     10       6.0938     -0.00000
     11       7.0822     -0.00000
     12       7.6606     -0.00000
     13       7.8480     -0.00000
     14       9.7505      0.00000
     15      10.1259      0.00000
     16      10.3611      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1570      1.00000
      2      -7.2405      1.00000
      3      -5.8520      1.00000
      4      -3.9693      1.00000
      5      -1.5599      1.00000
      6       1.1252      1.00000
      7       3.5783     -0.02819
      8       4.4340     -0.00000
      9       5.0298     -0.00000
     10       6.0938     -0.00000
     11       7.0822     -0.00000
     12       7.6606     -0.00000
     13       7.8480     -0.00000
     14       9.7505      0.00000
     15      10.1259      0.00000
     16      10.3612      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0428      1.00000
      2      -5.1257      1.00000
      3      -3.7360      1.00000
      4      -1.8716      1.00000
      5      -0.1027      1.00000
      6       0.3581      1.00000
      7       1.2182      1.00000
      8       2.4759      1.00000
      9       3.4006      0.08170
     10       4.2302     -0.00000
     11       6.2271     -0.00000
     12       6.5638     -0.00000
     13       8.5994     -0.00000
     14       9.0262      0.00000
     15       9.3929      0.00000
     16      10.5399      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0428      1.00000
      2      -5.1257      1.00000
      3      -3.7360      1.00000
      4      -1.8716      1.00000
      5      -0.1026      1.00000
      6       0.3581      1.00000
      7       1.2182      1.00000
      8       2.4759      1.00000
      9       3.4006      0.08170
     10       4.2302     -0.00000
     11       6.2271     -0.00000
     12       6.5638     -0.00000
     13       8.5994     -0.00000
     14       9.0262      0.00000
     15       9.3929      0.00000
     16      10.5660      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0428      1.00000
      2      -5.1257      1.00000
      3      -3.7360      1.00000
      4      -1.8716      1.00000
      5      -0.1027      1.00000
      6       0.3581      1.00000
      7       1.2182      1.00000
      8       2.4759      1.00000
      9       3.4006      0.08169
     10       4.2302     -0.00000
     11       6.2271     -0.00000
     12       6.5638     -0.00000
     13       8.5994     -0.00000
     14       9.0262      0.00000
     15       9.3929      0.00000
     16      10.5293      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3338      1.00000
      2      -3.2999      1.00000
      3      -2.4236      1.00000
      4      -2.4053      1.00000
      5      -1.2732      1.00000
      6      -0.8680      1.00000
      7       0.6777      1.00000
      8       1.3842      1.00000
      9       3.3841      0.12298
     10       3.4919     -0.02969
     11       5.7098     -0.00000
     12       6.0369     -0.00000
     13       8.3764     -0.00000
     14       8.8580      0.00000
     15      10.2974      0.00000
     16      10.5847      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3338      1.00000
      2      -3.2999      1.00000
      3      -2.4236      1.00000
      4      -2.4053      1.00000
      5      -1.2732      1.00000
      6      -0.8680      1.00000
      7       0.6777      1.00000
      8       1.3842      1.00000
      9       3.3841      0.12296
     10       3.4919     -0.02969
     11       5.7098     -0.00000
     12       6.0369     -0.00000
     13       8.3764     -0.00000
     14       8.8580      0.00000
     15      10.2906      0.00000
     16      10.5626      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3338      1.00000
      2      -3.2999      1.00000
      3      -2.4236      1.00000
      4      -2.4053      1.00000
      5      -1.2732      1.00000
      6      -0.8680      1.00000
      7       0.6777      1.00000
      8       1.3842      1.00000
      9       3.3841      0.12296
     10       3.4919     -0.02969
     11       5.7098     -0.00000
     12       6.0369     -0.00000
     13       8.3764     -0.00000
     14       8.8580      0.00000
     15      10.2912      0.00000
     16      10.5626      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9629      1.00000
      2      -9.0482      1.00000
      3      -7.6666      1.00000
      4      -5.7940      1.00000
      5      -3.4018      1.00000
      6      -0.6433      1.00000
      7       2.5210      1.00000
      8       5.3924     -0.00000
      9       6.1321     -0.00000
     10       8.6047     -0.00000
     11       8.6260     -0.00000
     12      10.5055      0.00000
     13      10.5544      0.00000
     14      11.0493      0.00000
     15      11.2023      0.00000
     16      12.0669      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9629      1.00000
      2      -9.0482      1.00000
      3      -7.6666      1.00000
      4      -5.7940      1.00000
      5      -3.4018      1.00000
      6      -0.6433      1.00000
      7       2.5210      1.00000
      8       5.3924     -0.00000
      9       6.1321     -0.00000
     10       8.6047     -0.00000
     11       8.6260     -0.00000
     12      10.5055      0.00000
     13      10.5544      0.00000
     14      11.0493      0.00000
     15      11.2023      0.00000
     16      12.0634      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9629      1.00000
      2      -9.0482      1.00000
      3      -7.6666      1.00000
      4      -5.7940      1.00000
      5      -3.4018      1.00000
      6      -0.6433      1.00000
      7       2.5210      1.00000
      8       5.3924     -0.00000
      9       6.1321     -0.00000
     10       8.6047     -0.00000
     11       8.6260     -0.00000
     12      10.5055      0.00000
     13      10.5544      0.00000
     14      11.0493      0.00000
     15      11.2023      0.00000
     16      12.0834      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7593      1.00000
      2      -7.8434      1.00000
      3      -6.4572      1.00000
      4      -4.5766      1.00000
      5      -2.1679      1.00000
      6       0.5548      1.00000
      7       3.6281     -0.01709
      8       5.8663     -0.00000
      9       6.7055     -0.00000
     10       7.0641     -0.00000
     11       7.2066     -0.00000
     12       8.2380     -0.00000
     13       8.8194      0.00000
     14       9.4036      0.00000
     15       9.7876      0.00000
     16       9.9614      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7593      1.00000
      2      -7.8434      1.00000
      3      -6.4572      1.00000
      4      -4.5766      1.00000
      5      -2.1679      1.00000
      6       0.5548      1.00000
      7       3.6281     -0.01708
      8       5.8663     -0.00000
      9       6.7055     -0.00000
     10       7.0641     -0.00000
     11       7.2066     -0.00000
     12       8.2380     -0.00000
     13       8.8195      0.00000
     14       9.4039      0.00000
     15       9.7901      0.00000
     16       9.9613      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7593      1.00000
      2      -7.8434      1.00000
      3      -6.4572      1.00000
      4      -4.5766      1.00000
      5      -2.1679      1.00000
      6       0.5548      1.00000
      7       3.6281     -0.01709
      8       5.8663     -0.00000
      9       6.7055     -0.00000
     10       7.0641     -0.00000
     11       7.2066     -0.00000
     12       8.2380     -0.00000
     13       8.8194      0.00000
     14       9.4094      0.00000
     15       9.7900      0.00000
     16       9.9690      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7593      1.00000
      2      -7.8434      1.00000
      3      -6.4572      1.00000
      4      -4.5766      1.00000
      5      -2.1679      1.00000
      6       0.5548      1.00000
      7       3.6281     -0.01709
      8       5.8663     -0.00000
      9       6.7055     -0.00000
     10       7.0641     -0.00000
     11       7.2066     -0.00000
     12       8.2380     -0.00000
     13       8.8198      0.00000
     14       9.4052      0.00000
     15       9.7895      0.00000
     16       9.9716      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7593      1.00000
      2      -7.8434      1.00000
      3      -6.4572      1.00000
      4      -4.5766      1.00000
      5      -2.1679      1.00000
      6       0.5548      1.00000
      7       3.6281     -0.01709
      8       5.8663     -0.00000
      9       6.7055     -0.00000
     10       7.0641     -0.00000
     11       7.2066     -0.00000
     12       8.2380     -0.00000
     13       8.8195      0.00000
     14       9.4036      0.00000
     15       9.7841      0.00000
     16       9.9686      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7593      1.00000
      2      -7.8434      1.00000
      3      -6.4572      1.00000
      4      -4.5766      1.00000
      5      -2.1679      1.00000
      6       0.5548      1.00000
      7       3.6281     -0.01708
      8       5.8663     -0.00000
      9       6.7055     -0.00000
     10       7.0641     -0.00000
     11       7.2066     -0.00000
     12       8.2380     -0.00000
     13       8.8194      0.00000
     14       9.4039      0.00000
     15       9.7937      0.00000
     16       9.9594      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9492      1.00000
      2      -6.0321      1.00000
      3      -4.6417      1.00000
      4      -2.7599      1.00000
      5      -0.3806      1.00000
      6       1.8308      1.00000
      7       2.4705      1.00000
      8       3.2415      0.66482
      9       4.4432     -0.00000
     10       5.4855     -0.00000
     11       6.1472     -0.00000
     12       7.4867     -0.00000
     13       8.0943     -0.00000
     14       8.3936     -0.00000
     15       8.7017     -0.00000
     16       8.9273      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9492      1.00000
      2      -6.0321      1.00000
      3      -4.6417      1.00000
      4      -2.7599      1.00000
      5      -0.3806      1.00000
      6       1.8308      1.00000
      7       2.4705      1.00000
      8       3.2415      0.66484
      9       4.4432     -0.00000
     10       5.4855     -0.00000
     11       6.1472     -0.00000
     12       7.4867     -0.00000
     13       8.0943     -0.00000
     14       8.3936     -0.00000
     15       8.7017     -0.00000
     16       8.9273      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9492      1.00000
      2      -6.0321      1.00000
      3      -4.6417      1.00000
      4      -2.7599      1.00000
      5      -0.3806      1.00000
      6       1.8308      1.00000
      7       2.4705      1.00000
      8       3.2415      0.66483
      9       4.4432     -0.00000
     10       5.4855     -0.00000
     11       6.1472     -0.00000
     12       7.4867     -0.00000
     13       8.0943     -0.00000
     14       8.3936     -0.00000
     15       8.7017     -0.00000
     16       8.9273      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9492      1.00000
      2      -6.0321      1.00000
      3      -4.6417      1.00000
      4      -2.7599      1.00000
      5      -0.3806      1.00000
      6       1.8308      1.00000
      7       2.4705      1.00000
      8       3.2415      0.66482
      9       4.4432     -0.00000
     10       5.4855     -0.00000
     11       6.1472     -0.00000
     12       7.4867     -0.00000
     13       8.0943     -0.00000
     14       8.3936     -0.00000
     15       8.7017     -0.00000
     16       8.9273      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9492      1.00000
      2      -6.0321      1.00000
      3      -4.6417      1.00000
      4      -2.7599      1.00000
      5      -0.3806      1.00000
      6       1.8308      1.00000
      7       2.4705      1.00000
      8       3.2415      0.66483
      9       4.4432     -0.00000
     10       5.4855     -0.00000
     11       6.1472     -0.00000
     12       7.4867     -0.00000
     13       8.0943     -0.00000
     14       8.3936     -0.00000
     15       8.7017     -0.00000
     16       8.9273      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9492      1.00000
      2      -6.0321      1.00000
      3      -4.6417      1.00000
      4      -2.7599      1.00000
      5      -0.3806      1.00000
      6       1.8308      1.00000
      7       2.4705      1.00000
      8       3.2415      0.66484
      9       4.4432     -0.00000
     10       5.4855     -0.00000
     11       6.1472     -0.00000
     12       7.4867     -0.00000
     13       8.0943     -0.00000
     14       8.3936     -0.00000
     15       8.7017     -0.00000
     16       8.9273      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5260      1.00000
      2      -3.6134      1.00000
      3      -2.2403      1.00000
      4      -1.5071      1.00000
      5      -0.7446      1.00000
      6      -0.3413      1.00000
      7       0.9022      1.00000
      8       2.2936      1.00000
      9       2.8553      1.00515
     10       4.7182     -0.00000
     11       5.0733     -0.00000
     12       6.9323     -0.00000
     13       7.4670     -0.00000
     14       7.7786     -0.00000
     15       8.4269     -0.00000
     16       9.3362      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5260      1.00000
      2      -3.6134      1.00000
      3      -2.2403      1.00000
      4      -1.5071      1.00000
      5      -0.7446      1.00000
      6      -0.3413      1.00000
      7       0.9022      1.00000
      8       2.2936      1.00000
      9       2.8553      1.00515
     10       4.7182     -0.00000
     11       5.0733     -0.00000
     12       6.9323     -0.00000
     13       7.4670     -0.00000
     14       7.7786     -0.00000
     15       8.4269     -0.00000
     16       9.3427      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5260      1.00000
      2      -3.6134      1.00000
      3      -2.2403      1.00000
      4      -1.5071      1.00000
      5      -0.7446      1.00000
      6      -0.3413      1.00000
      7       0.9022      1.00000
      8       2.2936      1.00000
      9       2.8553      1.00515
     10       4.7182     -0.00000
     11       5.0733     -0.00000
     12       6.9323     -0.00000
     13       7.4670     -0.00000
     14       7.7786     -0.00000
     15       8.4269     -0.00000
     16       9.3434      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5260      1.00000
      2      -3.6134      1.00000
      3      -2.2403      1.00000
      4      -1.5071      1.00000
      5      -0.7446      1.00000
      6      -0.3413      1.00000
      7       0.9022      1.00000
      8       2.2936      1.00000
      9       2.8553      1.00515
     10       4.7182     -0.00000
     11       5.0733     -0.00000
     12       6.9323     -0.00000
     13       7.4670     -0.00000
     14       7.7786     -0.00000
     15       8.4269     -0.00000
     16       9.3340      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5260      1.00000
      2      -3.6134      1.00000
      3      -2.2403      1.00000
      4      -1.5071      1.00000
      5      -0.7446      1.00000
      6      -0.3413      1.00000
      7       0.9022      1.00000
      8       2.2936      1.00000
      9       2.8553      1.00515
     10       4.7182     -0.00000
     11       5.0733     -0.00000
     12       6.9323     -0.00000
     13       7.4670     -0.00000
     14       7.7786     -0.00000
     15       8.4269     -0.00000
     16       9.3338      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5260      1.00000
      2      -3.6134      1.00000
      3      -2.2403      1.00000
      4      -1.5071      1.00000
      5      -0.7446      1.00000
      6      -0.3413      1.00000
      7       0.9022      1.00000
      8       2.2936      1.00000
      9       2.8553      1.00515
     10       4.7182     -0.00000
     11       5.0733     -0.00000
     12       6.9323     -0.00000
     13       7.4670     -0.00000
     14       7.7786     -0.00000
     15       8.4269     -0.00000
     16       9.3375      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2507      1.00000
      2      -6.3339      1.00000
      3      -4.9442      1.00000
      4      -3.0600      1.00000
      5      -0.6579      1.00000
      6       1.9755      1.00000
      7       4.2810     -0.00000
      8       4.7041     -0.00000
      9       5.3082     -0.00000
     10       5.5898     -0.00000
     11       6.0945     -0.00000
     12       6.6062     -0.00000
     13       7.1333     -0.00000
     14       7.8371     -0.00000
     15       8.4077     -0.00000
     16       8.7367      0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2507      1.00000
      2      -6.3339      1.00000
      3      -4.9442      1.00000
      4      -3.0600      1.00000
      5      -0.6579      1.00000
      6       1.9755      1.00000
      7       4.2810     -0.00000
      8       4.7041     -0.00000
      9       5.3082     -0.00000
     10       5.5898     -0.00000
     11       6.0945     -0.00000
     12       6.6062     -0.00000
     13       7.1333     -0.00000
     14       7.8370     -0.00000
     15       8.4071     -0.00000
     16       8.6960     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2507      1.00000
      2      -6.3339      1.00000
      3      -4.9442      1.00000
      4      -3.0600      1.00000
      5      -0.6579      1.00000
      6       1.9755      1.00000
      7       4.2810     -0.00000
      8       4.7041     -0.00000
      9       5.3082     -0.00000
     10       5.5898     -0.00000
     11       6.0945     -0.00000
     12       6.6062     -0.00000
     13       7.1333     -0.00000
     14       7.8371     -0.00000
     15       8.4071     -0.00000
     16       8.7877      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1291      1.00000
      2      -4.2147      1.00000
      3      -2.8313      1.00000
      4      -0.9779      1.00000
      5       0.7918      1.00000
      6       1.2243      1.00000
      7       2.0694      1.00000
      8       3.2439      0.65419
      9       3.7300     -0.00334
     10       4.2794     -0.00000
     11       4.7182     -0.00000
     12       5.1813     -0.00000
     13       6.2431     -0.00000
     14       7.2483     -0.00000
     15       7.5856     -0.00000
     16       7.9837     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1291      1.00000
      2      -4.2147      1.00000
      3      -2.8313      1.00000
      4      -0.9779      1.00000
      5       0.7918      1.00000
      6       1.2243      1.00000
      7       2.0694      1.00000
      8       3.2439      0.65420
      9       3.7300     -0.00334
     10       4.2794     -0.00000
     11       4.7182     -0.00000
     12       5.1813     -0.00000
     13       6.2431     -0.00000
     14       7.2483     -0.00000
     15       7.5856     -0.00000
     16       7.9837     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1291      1.00000
      2      -4.2147      1.00000
      3      -2.8313      1.00000
      4      -0.9779      1.00000
      5       0.7918      1.00000
      6       1.2243      1.00000
      7       2.0694      1.00000
      8       3.2439      0.65420
      9       3.7300     -0.00334
     10       4.2794     -0.00000
     11       4.7182     -0.00000
     12       5.1813     -0.00000
     13       6.2431     -0.00000
     14       7.2483     -0.00000
     15       7.5856     -0.00000
     16       7.9837     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1291      1.00000
      2      -4.2147      1.00000
      3      -2.8313      1.00000
      4      -0.9779      1.00000
      5       0.7918      1.00000
      6       1.2243      1.00000
      7       2.0694      1.00000
      8       3.2439      0.65419
      9       3.7300     -0.00334
     10       4.2794     -0.00000
     11       4.7182     -0.00000
     12       5.1813     -0.00000
     13       6.2431     -0.00000
     14       7.2483     -0.00000
     15       7.5856     -0.00000
     16       7.9837     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1291      1.00000
      2      -4.2147      1.00000
      3      -2.8313      1.00000
      4      -0.9779      1.00000
      5       0.7918      1.00000
      6       1.2243      1.00000
      7       2.0694      1.00000
      8       3.2439      0.65420
      9       3.7300     -0.00334
     10       4.2794     -0.00000
     11       4.7182     -0.00000
     12       5.1813     -0.00000
     13       6.2431     -0.00000
     14       7.2483     -0.00000
     15       7.5856     -0.00000
     16       7.9837     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1291      1.00000
      2      -4.2147      1.00000
      3      -2.8313      1.00000
      4      -0.9779      1.00000
      5       0.7918      1.00000
      6       1.2243      1.00000
      7       2.0694      1.00000
      8       3.2439      0.65420
      9       3.7300     -0.00334
     10       4.2794     -0.00000
     11       4.7182     -0.00000
     12       5.1813     -0.00000
     13       6.2431     -0.00000
     14       7.2483     -0.00000
     15       7.5856     -0.00000
     16       7.9837     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4171      1.00000
      2      -2.3790      1.00000
      3      -1.5100      1.00000
      4      -1.4999      1.00000
      5      -0.3894      1.00000
      6       0.0149      1.00000
      7       1.5373      1.00000
      8       2.2220      1.00000
      9       3.3803      0.13006
     10       3.6934     -0.00655
     11       4.4143     -0.00000
     12       5.1239     -0.00000
     13       6.0888     -0.00000
     14       6.6799     -0.00000
     15       6.9348     -0.00000
     16       7.6764     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4171      1.00000
      2      -2.3790      1.00000
      3      -1.5100      1.00000
      4      -1.4999      1.00000
      5      -0.3894      1.00000
      6       0.0149      1.00000
      7       1.5373      1.00000
      8       2.2220      1.00000
      9       3.3803      0.13007
     10       3.6934     -0.00655
     11       4.4143     -0.00000
     12       5.1239     -0.00000
     13       6.0888     -0.00000
     14       6.6799     -0.00000
     15       6.9348     -0.00000
     16       7.6764     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4171      1.00000
      2      -2.3790      1.00000
      3      -1.5100      1.00000
      4      -1.4999      1.00000
      5      -0.3894      1.00000
      6       0.0149      1.00000
      7       1.5373      1.00000
      8       2.2220      1.00000
      9       3.3803      0.13007
     10       3.6934     -0.00655
     11       4.4143     -0.00000
     12       5.1239     -0.00000
     13       6.0888     -0.00000
     14       6.6799     -0.00000
     15       6.9348     -0.00000
     16       7.6764     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6947      1.00000
      2      -1.7969      1.00000
      3      -0.4679      1.00000
      4       0.2829      1.00000
      5       0.3334      1.00000
      6       0.9375      1.00000
      7       1.1291      1.00000
      8       1.4198      1.00000
      9       2.5502      1.00000
     10       2.5800      1.00000
     11       4.4193     -0.00000
     12       4.4625     -0.00000
     13       5.0781     -0.00000
     14       6.4646     -0.00000
     15       6.9588     -0.00000
     16       6.9885     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.6947      1.00000
      2      -1.7969      1.00000
      3      -0.4679      1.00000
      4       0.2829      1.00000
      5       0.3334      1.00000
      6       0.9375      1.00000
      7       1.1291      1.00000
      8       1.4198      1.00000
      9       2.5502      1.00000
     10       2.5800      1.00000
     11       4.4193     -0.00000
     12       4.4625     -0.00000
     13       5.0781     -0.00000
     14       6.4646     -0.00000
     15       6.9588     -0.00000
     16       6.9885     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6947      1.00000
      2      -1.7969      1.00000
      3      -0.4679      1.00000
      4       0.2829      1.00000
      5       0.3334      1.00000
      6       0.9375      1.00000
      7       1.1291      1.00000
      8       1.4198      1.00000
      9       2.5502      1.00000
     10       2.5800      1.00000
     11       4.4193     -0.00000
     12       4.4625     -0.00000
     13       5.0781     -0.00000
     14       6.4646     -0.00000
     15       6.9588     -0.00000
     16       6.9885     -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  23.486  -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
117.628 -62.817  -0.000  -0.054   0.000   0.000  -0.027  -0.000
-62.817  33.546   0.000   0.020  -0.000  -0.000   0.016   0.000
 -0.000   0.000   2.103  -0.000  -0.000  -0.326   0.000   0.000
 -0.054   0.020  -0.000   1.638  -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    200.9875: real time    202.4123
    FORNL :  cpu time      0.4524: real time      0.4577
    FORCOR:  cpu time      1.9659: real time      1.9766
    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
 -----------------------------------------------------------------------------------------------
   0.107E-05 0.279E-05 0.182E+03   0.436E-13 0.276E-13 -.181E+03   -.101E-05 -.333E-05 -.128E+01
   -.113E-05 0.135E-05 0.900E+02   -.286E-14 0.243E-14 -.901E+02   0.128E-07 -.104E-07 0.188E+00
   -.216E-05 -.990E-06 -.118E+01   -.132E-12 -.772E-13 0.113E+01   0.387E-05 0.394E-06 0.133E+00
   -.233E-05 0.361E-05 -.908E+02   0.124E-12 0.747E-13 0.909E+02   0.206E-05 -.466E-05 -.102E+00
   0.506E-05 0.531E-05 -.180E+03   -.425E-13 -.244E-13 0.179E+03   -.545E-05 -.580E-05 0.107E+01
 -----------------------------------------------------------------------------------------------
   0.106E-05 0.130E-04 -.546E-02   -.971E-14 0.313E-14 0.000E+00   -.507E-06 -.134E-04 0.137E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000000     -0.126264
      0.00000      0.00000      2.33311        -0.000001      0.000001      0.041738
      1.42873      0.82488      4.66621         0.000001     -0.000001      0.078717
      2.85746      1.64976      7.02609         0.000001     -0.000000      0.006119
      0.00000      0.00000      9.40518        -0.000000     -0.000000     -0.000310
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001      0.009244


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89795034 eV

  energy  without entropy=      -13.88835411  energy(sigma->0) =      -13.89475160
 
 d Force = 0.5798605E-03[-0.102E-03, 0.126E-02]  d Energy = 0.5347150E-03 0.451E-04
 d Force =-0.5423158E+01[-0.544E+01,-0.541E+01]  d Ewald  =-0.5423161E+01 0.240E-05


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


    POTLOK:  cpu time      1.9554: real time      1.9659


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.181E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  10.2556
 eigenvalue spectrum of G is 10.2556


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


    WAVPRE:  cpu time      0.0059: real time      0.1321
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0614: real time      0.0617
    POTLOK:  cpu time      1.9557: real time      1.9668
    EDDIAG:  cpu time    275.0352: real time    277.2833
    CHARGE:  cpu time      0.2020: real time      0.2036
 writing wavefunctions
     LOOP+:  cpu time   4644.0464: real time   4682.8315


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


    POTLOK:  cpu time      0.7253: real time      0.7307
    SETDIJ:  cpu time      1.2429: real time      1.2481
    TRIAL :  cpu time    275.3350: real time    277.5993
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2033: real time      0.2053
    --------------------------------------------
      LOOP:  cpu time    277.5166: real time    279.7943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1105042E-03  (-0.8042019E-04)
 number of electron      15.0000000 magnetization      -0.0000044
 augmentation part       -0.0027016 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.54547905
  -Hartree energ DENC   =      -689.03231895
  -exchange      EXHF   =        33.20710670
  -V(xc)+E(xc)   XCENC  =       -83.56584736
  PAW double counting   =    102986.80479747  -102885.84914603
  entropy T*S    EENTRO =        -0.00955887
  eigenvalues    EBANDS =       -34.57971602
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89783320 eV

  energy without entropy =      -13.88827433  energy(sigma->0) =      -13.89464691
  exchange ACFDT corr.  =        -0.00959233  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7293
    SETDIJ:  cpu time      1.2428: real time      1.2481
    TRIAL :  cpu time    275.7723: real time    278.0474
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2019: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    277.9445: real time    280.2319

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5359930E-04  (-0.4265668E-04)
 number of electron      15.0000000 magnetization      -0.0000044
 augmentation part       -0.0027013 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.54547905
  -Hartree energ DENC   =      -688.85927573
  -exchange      EXHF   =        33.20640792
  -V(xc)+E(xc)   XCENC  =       -83.56610642
  PAW double counting   =    102991.21069673  -102890.25501978
  entropy T*S    EENTRO =        -0.00956256
  eigenvalues    EBANDS =       -34.75189395
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89788680 eV

  energy without entropy =      -13.88832424  energy(sigma->0) =      -13.89469928
  exchange ACFDT corr.  =        -0.00957887  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7293
    SETDIJ:  cpu time      1.2411: real time      1.2461
    TRIAL :  cpu time    275.5227: real time    277.7759
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2019: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    277.6926: real time    279.9582

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3003533E-04  (-0.3072255E-04)
 number of electron      15.0000000 magnetization      -0.0000044
 augmentation part       -0.0027003 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.54547905
  -Hartree energ DENC   =      -688.79305666
  -exchange      EXHF   =        33.20591420
  -V(xc)+E(xc)   XCENC  =       -83.56628018
  PAW double counting   =    102996.73073584  -102895.77504885
  entropy T*S    EENTRO =        -0.00957735
  eigenvalues    EBANDS =       -34.81748193
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89791684 eV

  energy without entropy =      -13.88833948  energy(sigma->0) =      -13.89472439
  exchange ACFDT corr.  =        -0.00958371  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7290
    SETDIJ:  cpu time      1.2428: real time      1.2479
    TRIAL :  cpu time    275.6994: real time    277.9546
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2029: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time    277.8724: real time    280.1397

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2059693E-04  (-0.1120445E-04)
 number of electron      15.0000000 magnetization      -0.0000044
 augmentation part       -0.0027004 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.54547905
  -Hartree energ DENC   =      -688.84653398
  -exchange      EXHF   =        33.20582512
  -V(xc)+E(xc)   XCENC  =       -83.56630420
  PAW double counting   =    103002.62961538  -102901.67394601
  entropy T*S    EENTRO =        -0.00958340
  eigenvalues    EBANDS =       -34.76387968
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89793744 eV

  energy without entropy =      -13.88835404  energy(sigma->0) =      -13.89474297
  exchange ACFDT corr.  =        -0.00959675  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7293
    SETDIJ:  cpu time      1.2412: real time      1.2463
    TRIAL :  cpu time    275.2770: real time    277.5288
    CORREC:  cpu time      0.0027: real time      0.0027
    EDDIAG:  cpu time    274.0506: real time    276.2821
    CHARGE:  cpu time      0.2025: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time    551.4987: real time    555.9940

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6748684E-05  (-0.6219622E-05)
 number of electron      15.0000000 magnetization      -0.0000044
 augmentation part       -0.0027011 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.54547905
  -Hartree energ DENC   =      -688.88676211
  -exchange      EXHF   =        33.20589830
  -V(xc)+E(xc)   XCENC  =       -83.56628254
  PAW double counting   =    103009.28839559  -102908.33277611
  entropy T*S    EENTRO =        -0.00957880
  eigenvalues    EBANDS =       -34.72367981
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89794418 eV

  energy without entropy =      -13.88836539  energy(sigma->0) =      -13.89475125
  exchange ACFDT corr.  =        -0.00960096  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0584


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7539       2 -69.7949       3 -69.8696       4 -69.7786       5 -69.7455
 
 
 
 E-fermi :   3.2827     XC(G=0):  -5.1233     alpha+bet : -8.9779

 Fermi energy:         3.2827476184

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8570      1.00000
      2      -9.9486      1.00000
      3      -8.5711      1.00000
      4      -6.7054      1.00000
      5      -4.3346      1.00000
      6      -1.5530      1.00000
      7       1.6086      1.00000
      8       4.6157     -0.00000
      9       5.3792     -0.00000
     10       7.9120     -0.00000
     11       7.9752     -0.00000
     12      11.8854      0.00000
     13      12.1745      0.00000
     14      16.1011      0.00000
     15      16.1401      0.00000
     16      16.2274      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5565      1.00000
      2      -9.6478      1.00000
      3      -8.2690      1.00000
      4      -6.4008      1.00000
      5      -4.0231      1.00000
      6      -1.2489      1.00000
      7       1.9175      1.00000
      8       4.8793     -0.00000
      9       5.6305     -0.00000
     10       8.1534     -0.00000
     11       8.2125     -0.00000
     12      12.0275      0.00000
     13      12.2816      0.00000
     14      12.5046      0.00000
     15      13.2668      0.00000
     16      14.0713      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5565      1.00000
      2      -9.6478      1.00000
      3      -8.2690      1.00000
      4      -6.4008      1.00000
      5      -4.0231      1.00000
      6      -1.2489      1.00000
      7       1.9175      1.00000
      8       4.8793     -0.00000
      9       5.6305     -0.00000
     10       8.1534     -0.00000
     11       8.2125     -0.00000
     12      12.0275      0.00000
     13      12.2816      0.00000
     14      12.5046      0.00000
     15      13.2670      0.00000
     16      14.0494      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5565      1.00000
      2      -9.6478      1.00000
      3      -8.2690      1.00000
      4      -6.4008      1.00000
      5      -4.0231      1.00000
      6      -1.2489      1.00000
      7       1.9175      1.00000
      8       4.8793     -0.00000
      9       5.6305     -0.00000
     10       8.1534     -0.00000
     11       8.2125     -0.00000
     12      12.0275      0.00000
     13      12.2816      0.00000
     14      12.5046      0.00000
     15      13.2668      0.00000
     16      14.0861      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6547      1.00000
      2      -8.7450      1.00000
      3      -7.3625      1.00000
      4      -5.4871      1.00000
      5      -3.0919      1.00000
      6      -0.3401      1.00000
      7       2.8103      1.00208
      8       5.6205     -0.00000
      9       6.3686     -0.00000
     10       8.0286     -0.00000
     11       8.7681      0.00000
     12       8.9015      0.00000
     13       9.3351      0.00000
     14      10.0871      0.00000
     15      11.6031      0.00000
     16      12.4371      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6547      1.00000
      2      -8.7450      1.00000
      3      -7.3625      1.00000
      4      -5.4871      1.00000
      5      -3.0919      1.00000
      6      -0.3401      1.00000
      7       2.8103      1.00208
      8       5.6205     -0.00000
      9       6.3686     -0.00000
     10       8.0286     -0.00000
     11       8.7681      0.00000
     12       8.9015      0.00000
     13       9.3351      0.00000
     14      10.0871      0.00000
     15      11.6031      0.00000
     16      12.6150      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6547      1.00000
      2      -8.7450      1.00000
      3      -7.3625      1.00000
      4      -5.4871      1.00000
      5      -3.0919      1.00000
      6      -0.3401      1.00000
      7       2.8103      1.00208
      8       5.6205     -0.00000
      9       6.3686     -0.00000
     10       8.0286     -0.00000
     11       8.7681      0.00000
     12       8.9015      0.00000
     13       9.3351      0.00000
     14      10.0871      0.00000
     15      11.6032      0.00000
     16      12.7009      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1495      1.00000
      2      -7.2382      1.00000
      3      -5.8502      1.00000
      4      -3.9669      1.00000
      5      -1.5598      1.00000
      6       1.1266      1.00000
      7       3.5832     -0.02808
      8       4.4355     -0.00000
      9       5.0313     -0.00000
     10       6.0961     -0.00000
     11       7.0810     -0.00000
     12       7.6573     -0.00000
     13       7.8498     -0.00000
     14       9.7503      0.00000
     15      10.1247      0.00000
     16      10.3596      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1495      1.00000
      2      -7.2382      1.00000
      3      -5.8502      1.00000
      4      -3.9669      1.00000
      5      -1.5598      1.00000
      6       1.1266      1.00000
      7       3.5832     -0.02808
      8       4.4355     -0.00000
      9       5.0313     -0.00000
     10       6.0961     -0.00000
     11       7.0810     -0.00000
     12       7.6573     -0.00000
     13       7.8498     -0.00000
     14       9.7503      0.00000
     15      10.1247      0.00000
     16      10.3596      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1495      1.00000
      2      -7.2382      1.00000
      3      -5.8502      1.00000
      4      -3.9669      1.00000
      5      -1.5598      1.00000
      6       1.1266      1.00000
      7       3.5832     -0.02808
      8       4.4355     -0.00000
      9       5.0313     -0.00000
     10       6.0961     -0.00000
     11       7.0810     -0.00000
     12       7.6573     -0.00000
     13       7.8498     -0.00000
     14       9.7503      0.00000
     15      10.1247      0.00000
     16      10.3596      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0353      1.00000
      2      -5.1234      1.00000
      3      -3.7341      1.00000
      4      -1.8691      1.00000
      5      -0.0957      1.00000
      6       0.3597      1.00000
      7       1.2193      1.00000
      8       2.4773      1.00000
      9       3.4019      0.08313
     10       4.2327     -0.00000
     11       6.2265     -0.00000
     12       6.5635     -0.00000
     13       8.5992     -0.00000
     14       9.0261      0.00000
     15       9.3894      0.00000
     16      10.5900      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0353      1.00000
      2      -5.1234      1.00000
      3      -3.7341      1.00000
      4      -1.8691      1.00000
      5      -0.0957      1.00000
      6       0.3597      1.00000
      7       1.2193      1.00000
      8       2.4773      1.00000
      9       3.4019      0.08313
     10       4.2327     -0.00000
     11       6.2265     -0.00000
     12       6.5635     -0.00000
     13       8.5992     -0.00000
     14       9.0261      0.00000
     15       9.3894      0.00000
     16      10.5937      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0353      1.00000
      2      -5.1234      1.00000
      3      -3.7341      1.00000
      4      -1.8691      1.00000
      5      -0.0957      1.00000
      6       0.3597      1.00000
      7       1.2193      1.00000
      8       2.4773      1.00000
      9       3.4019      0.08313
     10       4.2327     -0.00000
     11       6.2265     -0.00000
     12       6.5635     -0.00000
     13       8.5992     -0.00000
     14       9.0261      0.00000
     15       9.3894      0.00000
     16      10.5663      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3262      1.00000
      2      -3.2923      1.00000
      3      -2.4220      1.00000
      4      -2.4021      1.00000
      5      -1.2708      1.00000
      6      -0.8664      1.00000
      7       0.6797      1.00000
      8       1.3864      1.00000
      9       3.3834      0.12755
     10       3.4927     -0.02920
     11       5.7108     -0.00000
     12       6.0380     -0.00000
     13       8.3752     -0.00000
     14       8.8578      0.00000
     15      10.4329      0.00000
     16      10.5989      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3262      1.00000
      2      -3.2923      1.00000
      3      -2.4220      1.00000
      4      -2.4021      1.00000
      5      -1.2708      1.00000
      6      -0.8664      1.00000
      7       0.6797      1.00000
      8       1.3864      1.00000
      9       3.3834      0.12755
     10       3.4927     -0.02920
     11       5.7108     -0.00000
     12       6.0380     -0.00000
     13       8.3752     -0.00000
     14       8.8578      0.00000
     15      10.2974      0.00000
     16      10.5634      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3262      1.00000
      2      -3.2923      1.00000
      3      -2.4220      1.00000
      4      -2.4021      1.00000
      5      -1.2708      1.00000
      6      -0.8664      1.00000
      7       0.6797      1.00000
      8       1.3864      1.00000
      9       3.3834      0.12754
     10       3.4927     -0.02920
     11       5.7108     -0.00000
     12       6.0380     -0.00000
     13       8.3752     -0.00000
     14       8.8578      0.00000
     15      10.2985      0.00000
     16      10.5651      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9554      1.00000
      2      -9.0460      1.00000
      3      -7.6647      1.00000
      4      -5.7916      1.00000
      5      -3.4017      1.00000
      6      -0.6420      1.00000
      7       2.5202      1.00000
      8       5.3910     -0.00000
      9       6.1285     -0.00000
     10       8.6032     -0.00000
     11       8.6245     -0.00000
     12      10.5129      0.00000
     13      10.5608      0.00000
     14      11.0521      0.00000
     15      11.2041      0.00000
     16      12.0648      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9554      1.00000
      2      -9.0460      1.00000
      3      -7.6647      1.00000
      4      -5.7916      1.00000
      5      -3.4017      1.00000
      6      -0.6420      1.00000
      7       2.5202      1.00000
      8       5.3910     -0.00000
      9       6.1285     -0.00000
     10       8.6032     -0.00000
     11       8.6245     -0.00000
     12      10.5129      0.00000
     13      10.5608      0.00000
     14      11.0522      0.00000
     15      11.2037      0.00000
     16      12.0830      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9554      1.00000
      2      -9.0460      1.00000
      3      -7.6647      1.00000
      4      -5.7916      1.00000
      5      -3.4017      1.00000
      6      -0.6420      1.00000
      7       2.5202      1.00000
      8       5.3910     -0.00000
      9       6.1285     -0.00000
     10       8.6032     -0.00000
     11       8.6245     -0.00000
     12      10.5129      0.00000
     13      10.5608      0.00000
     14      11.0521      0.00000
     15      11.2038      0.00000
     16      12.0668      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7518      1.00000
      2      -7.8411      1.00000
      3      -6.4553      1.00000
      4      -4.5743      1.00000
      5      -2.1678      1.00000
      6       0.5561      1.00000
      7       3.6276     -0.01758
      8       5.8697     -0.00000
      9       6.7065     -0.00000
     10       7.0665     -0.00000
     11       7.2044     -0.00000
     12       8.2401     -0.00000
     13       8.8240      0.00000
     14       9.4084      0.00000
     15       9.7880      0.00000
     16       9.9729      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7518      1.00000
      2      -7.8411      1.00000
      3      -6.4553      1.00000
      4      -4.5743      1.00000
      5      -2.1678      1.00000
      6       0.5561      1.00000
      7       3.6276     -0.01758
      8       5.8697     -0.00000
      9       6.7065     -0.00000
     10       7.0665     -0.00000
     11       7.2044     -0.00000
     12       8.2401     -0.00000
     13       8.8240      0.00000
     14       9.4073      0.00000
     15       9.7835      0.00000
     16       9.9718      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7518      1.00000
      2      -7.8411      1.00000
      3      -6.4553      1.00000
      4      -4.5743      1.00000
      5      -2.1678      1.00000
      6       0.5561      1.00000
      7       3.6276     -0.01758
      8       5.8697     -0.00000
      9       6.7065     -0.00000
     10       7.0665     -0.00000
     11       7.2044     -0.00000
     12       8.2401     -0.00000
     13       8.8241      0.00000
     14       9.4103      0.00000
     15       9.7878      0.00000
     16       9.9623      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7518      1.00000
      2      -7.8411      1.00000
      3      -6.4553      1.00000
      4      -4.5743      1.00000
      5      -2.1678      1.00000
      6       0.5561      1.00000
      7       3.6276     -0.01758
      8       5.8697     -0.00000
      9       6.7065     -0.00000
     10       7.0665     -0.00000
     11       7.2044     -0.00000
     12       8.2401     -0.00000
     13       8.8240      0.00000
     14       9.4062      0.00000
     15       9.7853      0.00000
     16       9.9680      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7518      1.00000
      2      -7.8411      1.00000
      3      -6.4553      1.00000
      4      -4.5743      1.00000
      5      -2.1678      1.00000
      6       0.5561      1.00000
      7       3.6276     -0.01758
      8       5.8697     -0.00000
      9       6.7065     -0.00000
     10       7.0665     -0.00000
     11       7.2044     -0.00000
     12       8.2401     -0.00000
     13       8.8240      0.00000
     14       9.4056      0.00000
     15       9.7898      0.00000
     16       9.9617      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7518      1.00000
      2      -7.8411      1.00000
      3      -6.4553      1.00000
      4      -4.5743      1.00000
      5      -2.1678      1.00000
      6       0.5561      1.00000
      7       3.6276     -0.01758
      8       5.8697     -0.00000
      9       6.7065     -0.00000
     10       7.0665     -0.00000
     11       7.2044     -0.00000
     12       8.2401     -0.00000
     13       8.8240      0.00000
     14       9.4056      0.00000
     15       9.7850      0.00000
     16       9.9291      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9417      1.00000
      2      -6.0298      1.00000
      3      -4.6398      1.00000
      4      -2.7574      1.00000
      5      -0.3803      1.00000
      6       1.8362      1.00000
      7       2.4736      1.00000
      8       3.2433      0.66440
      9       4.4451     -0.00000
     10       5.4853     -0.00000
     11       6.1496     -0.00000
     12       7.4907     -0.00000
     13       8.0945     -0.00000
     14       8.3945     -0.00000
     15       8.6997     -0.00000
     16       8.9280      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9417      1.00000
      2      -6.0298      1.00000
      3      -4.6398      1.00000
      4      -2.7574      1.00000
      5      -0.3803      1.00000
      6       1.8362      1.00000
      7       2.4736      1.00000
      8       3.2433      0.66439
      9       4.4451     -0.00000
     10       5.4853     -0.00000
     11       6.1496     -0.00000
     12       7.4907     -0.00000
     13       8.0945     -0.00000
     14       8.3945     -0.00000
     15       8.6997     -0.00000
     16       8.9280      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9417      1.00000
      2      -6.0298      1.00000
      3      -4.6398      1.00000
      4      -2.7574      1.00000
      5      -0.3803      1.00000
      6       1.8362      1.00000
      7       2.4736      1.00000
      8       3.2433      0.66439
      9       4.4451     -0.00000
     10       5.4853     -0.00000
     11       6.1496     -0.00000
     12       7.4907     -0.00000
     13       8.0945     -0.00000
     14       8.3945     -0.00000
     15       8.6997     -0.00000
     16       8.9282      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9417      1.00000
      2      -6.0298      1.00000
      3      -4.6398      1.00000
      4      -2.7574      1.00000
      5      -0.3803      1.00000
      6       1.8362      1.00000
      7       2.4736      1.00000
      8       3.2433      0.66440
      9       4.4451     -0.00000
     10       5.4853     -0.00000
     11       6.1496     -0.00000
     12       7.4907     -0.00000
     13       8.0945     -0.00000
     14       8.3945     -0.00000
     15       8.6997     -0.00000
     16       8.9280      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9417      1.00000
      2      -6.0298      1.00000
      3      -4.6398      1.00000
      4      -2.7574      1.00000
      5      -0.3803      1.00000
      6       1.8362      1.00000
      7       2.4736      1.00000
      8       3.2433      0.66439
      9       4.4451     -0.00000
     10       5.4853     -0.00000
     11       6.1496     -0.00000
     12       7.4907     -0.00000
     13       8.0945     -0.00000
     14       8.3945     -0.00000
     15       8.6997     -0.00000
     16       8.9280      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9417      1.00000
      2      -6.0298      1.00000
      3      -4.6398      1.00000
      4      -2.7574      1.00000
      5      -0.3803      1.00000
      6       1.8362      1.00000
      7       2.4736      1.00000
      8       3.2433      0.66439
      9       4.4451     -0.00000
     10       5.4853     -0.00000
     11       6.1496     -0.00000
     12       7.4907     -0.00000
     13       8.0945     -0.00000
     14       8.3945     -0.00000
     15       8.6997     -0.00000
     16       8.9280      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5184      1.00000
      2      -3.6110      1.00000
      3      -2.2383      1.00000
      4      -1.4996      1.00000
      5      -0.7415      1.00000
      6      -0.3394      1.00000
      7       0.9036      1.00000
      8       2.2935      1.00000
      9       2.8579      1.00515
     10       4.7194     -0.00000
     11       5.0738     -0.00000
     12       6.9371     -0.00000
     13       7.4675     -0.00000
     14       7.7796     -0.00000
     15       8.4285     -0.00000
     16       9.3377      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5184      1.00000
      2      -3.6110      1.00000
      3      -2.2383      1.00000
      4      -1.4996      1.00000
      5      -0.7415      1.00000
      6      -0.3394      1.00000
      7       0.9036      1.00000
      8       2.2935      1.00000
      9       2.8579      1.00515
     10       4.7194     -0.00000
     11       5.0738     -0.00000
     12       6.9371     -0.00000
     13       7.4675     -0.00000
     14       7.7796     -0.00000
     15       8.4285     -0.00000
     16       9.3409      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5184      1.00000
      2      -3.6110      1.00000
      3      -2.2383      1.00000
      4      -1.4996      1.00000
      5      -0.7415      1.00000
      6      -0.3394      1.00000
      7       0.9036      1.00000
      8       2.2935      1.00000
      9       2.8579      1.00515
     10       4.7194     -0.00000
     11       5.0738     -0.00000
     12       6.9371     -0.00000
     13       7.4675     -0.00000
     14       7.7796     -0.00000
     15       8.4285     -0.00000
     16       9.3358      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5184      1.00000
      2      -3.6110      1.00000
      3      -2.2383      1.00000
      4      -1.4996      1.00000
      5      -0.7415      1.00000
      6      -0.3394      1.00000
      7       0.9036      1.00000
      8       2.2935      1.00000
      9       2.8579      1.00515
     10       4.7194     -0.00000
     11       5.0738     -0.00000
     12       6.9371     -0.00000
     13       7.4675     -0.00000
     14       7.7796     -0.00000
     15       8.4285     -0.00000
     16       9.3362      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5184      1.00000
      2      -3.6110      1.00000
      3      -2.2383      1.00000
      4      -1.4996      1.00000
      5      -0.7415      1.00000
      6      -0.3394      1.00000
      7       0.9036      1.00000
      8       2.2935      1.00000
      9       2.8579      1.00515
     10       4.7194     -0.00000
     11       5.0738     -0.00000
     12       6.9371     -0.00000
     13       7.4675     -0.00000
     14       7.7796     -0.00000
     15       8.4285     -0.00000
     16       9.3596      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5184      1.00000
      2      -3.6110      1.00000
      3      -2.2383      1.00000
      4      -1.4996      1.00000
      5      -0.7415      1.00000
      6      -0.3394      1.00000
      7       0.9036      1.00000
      8       2.2935      1.00000
      9       2.8579      1.00515
     10       4.7194     -0.00000
     11       5.0738     -0.00000
     12       6.9371     -0.00000
     13       7.4675     -0.00000
     14       7.7796     -0.00000
     15       8.4285     -0.00000
     16       9.3358      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2431      1.00000
      2      -6.3316      1.00000
      3      -4.9423      1.00000
      4      -3.0575      1.00000
      5      -0.6577      1.00000
      6       1.9770      1.00000
      7       4.2857     -0.00000
      8       4.7111     -0.00000
      9       5.3098     -0.00000
     10       5.5928     -0.00000
     11       6.0948     -0.00000
     12       6.6087     -0.00000
     13       7.1357     -0.00000
     14       7.8363     -0.00000
     15       8.4038     -0.00000
     16       8.6962     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2431      1.00000
      2      -6.3316      1.00000
      3      -4.9423      1.00000
      4      -3.0575      1.00000
      5      -0.6577      1.00000
      6       1.9770      1.00000
      7       4.2857     -0.00000
      8       4.7111     -0.00000
      9       5.3098     -0.00000
     10       5.5928     -0.00000
     11       6.0948     -0.00000
     12       6.6087     -0.00000
     13       7.1357     -0.00000
     14       7.8365     -0.00000
     15       8.4037     -0.00000
     16       8.7423      0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2431      1.00000
      2      -6.3316      1.00000
      3      -4.9423      1.00000
      4      -3.0575      1.00000
      5      -0.6577      1.00000
      6       1.9770      1.00000
      7       4.2857     -0.00000
      8       4.7111     -0.00000
      9       5.3098     -0.00000
     10       5.5928     -0.00000
     11       6.0948     -0.00000
     12       6.6087     -0.00000
     13       7.1357     -0.00000
     14       7.8362     -0.00000
     15       8.4042     -0.00000
     16       8.6902     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1215      1.00000
      2      -4.2124      1.00000
      3      -2.8294      1.00000
      4      -0.9754      1.00000
      5       0.7987      1.00000
      6       1.2262      1.00000
      7       2.0709      1.00000
      8       3.2462      0.65484
      9       3.7349     -0.00329
     10       4.2821     -0.00000
     11       4.7211     -0.00000
     12       5.1830     -0.00000
     13       6.2441     -0.00000
     14       7.2479     -0.00000
     15       7.5851     -0.00000
     16       7.9863     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1215      1.00000
      2      -4.2124      1.00000
      3      -2.8294      1.00000
      4      -0.9754      1.00000
      5       0.7987      1.00000
      6       1.2262      1.00000
      7       2.0709      1.00000
      8       3.2462      0.65484
      9       3.7349     -0.00329
     10       4.2821     -0.00000
     11       4.7211     -0.00000
     12       5.1830     -0.00000
     13       6.2441     -0.00000
     14       7.2479     -0.00000
     15       7.5851     -0.00000
     16       7.9863     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1215      1.00000
      2      -4.2124      1.00000
      3      -2.8294      1.00000
      4      -0.9754      1.00000
      5       0.7987      1.00000
      6       1.2262      1.00000
      7       2.0709      1.00000
      8       3.2462      0.65483
      9       3.7349     -0.00329
     10       4.2821     -0.00000
     11       4.7211     -0.00000
     12       5.1830     -0.00000
     13       6.2441     -0.00000
     14       7.2479     -0.00000
     15       7.5851     -0.00000
     16       7.9863     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1215      1.00000
      2      -4.2124      1.00000
      3      -2.8294      1.00000
      4      -0.9754      1.00000
      5       0.7987      1.00000
      6       1.2262      1.00000
      7       2.0709      1.00000
      8       3.2462      0.65484
      9       3.7349     -0.00329
     10       4.2821     -0.00000
     11       4.7211     -0.00000
     12       5.1830     -0.00000
     13       6.2441     -0.00000
     14       7.2479     -0.00000
     15       7.5851     -0.00000
     16       7.9863     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1215      1.00000
      2      -4.2124      1.00000
      3      -2.8294      1.00000
      4      -0.9754      1.00000
      5       0.7987      1.00000
      6       1.2262      1.00000
      7       2.0709      1.00000
      8       3.2462      0.65484
      9       3.7349     -0.00329
     10       4.2821     -0.00000
     11       4.7211     -0.00000
     12       5.1830     -0.00000
     13       6.2441     -0.00000
     14       7.2479     -0.00000
     15       7.5851     -0.00000
     16       7.9863     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1215      1.00000
      2      -4.2124      1.00000
      3      -2.8294      1.00000
      4      -0.9754      1.00000
      5       0.7987      1.00000
      6       1.2262      1.00000
      7       2.0709      1.00000
      8       3.2462      0.65484
      9       3.7349     -0.00329
     10       4.2821     -0.00000
     11       4.7211     -0.00000
     12       5.1830     -0.00000
     13       6.2441     -0.00000
     14       7.2479     -0.00000
     15       7.5851     -0.00000
     16       7.9863     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4094      1.00000
      2      -2.3714      1.00000
      3      -1.5073      1.00000
      4      -1.4977      1.00000
      5      -0.3870      1.00000
      6       0.0165      1.00000
      7       1.5394      1.00000
      8       2.2240      1.00000
      9       3.3879      0.12656
     10       3.6946     -0.00659
     11       4.4150     -0.00000
     12       5.1240     -0.00000
     13       6.0898     -0.00000
     14       6.6812     -0.00000
     15       6.9360     -0.00000
     16       7.6788     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4094      1.00000
      2      -2.3714      1.00000
      3      -1.5073      1.00000
      4      -1.4977      1.00000
      5      -0.3870      1.00000
      6       0.0165      1.00000
      7       1.5394      1.00000
      8       2.2240      1.00000
      9       3.3879      0.12656
     10       3.6946     -0.00659
     11       4.4150     -0.00000
     12       5.1240     -0.00000
     13       6.0898     -0.00000
     14       6.6812     -0.00000
     15       6.9360     -0.00000
     16       7.6788     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4094      1.00000
      2      -2.3714      1.00000
      3      -1.5073      1.00000
      4      -1.4977      1.00000
      5      -0.3870      1.00000
      6       0.0165      1.00000
      7       1.5394      1.00000
      8       2.2240      1.00000
      9       3.3879      0.12656
     10       3.6946     -0.00659
     11       4.4150     -0.00000
     12       5.1240     -0.00000
     13       6.0898     -0.00000
     14       6.6812     -0.00000
     15       6.9360     -0.00000
     16       7.6788     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6871      1.00000
      2      -1.7945      1.00000
      3      -0.4658      1.00000
      4       0.2905      1.00000
      5       0.3409      1.00000
      6       0.9414      1.00000
      7       1.1311      1.00000
      8       1.4224      1.00000
      9       2.5502      1.00000
     10       2.5822      1.00000
     11       4.4193     -0.00000
     12       4.4644     -0.00000
     13       5.0808     -0.00000
     14       6.4655     -0.00000
     15       6.9593     -0.00000
     16       6.9881     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.6871      1.00000
      2      -1.7945      1.00000
      3      -0.4658      1.00000
      4       0.2905      1.00000
      5       0.3409      1.00000
      6       0.9414      1.00000
      7       1.1311      1.00000
      8       1.4224      1.00000
      9       2.5502      1.00000
     10       2.5822      1.00000
     11       4.4193     -0.00000
     12       4.4644     -0.00000
     13       5.0808     -0.00000
     14       6.4655     -0.00000
     15       6.9593     -0.00000
     16       6.9881     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6871      1.00000
      2      -1.7945      1.00000
      3      -0.4658      1.00000
      4       0.2905      1.00000
      5       0.3409      1.00000
      6       0.9414      1.00000
      7       1.1311      1.00000
      8       1.4224      1.00000
      9       2.5502      1.00000
     10       2.5822      1.00000
     11       4.4193     -0.00000
     12       4.4644     -0.00000
     13       5.0808     -0.00000
     14       6.4655     -0.00000
     15       6.9593     -0.00000
     16       6.9881     -0.00000
 Fermi energy:         3.2827476184

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8570      1.00000
      2      -9.9486      1.00000
      3      -8.5711      1.00000
      4      -6.7054      1.00000
      5      -4.3346      1.00000
      6      -1.5531      1.00000
      7       1.6086      1.00000
      8       4.6157     -0.00000
      9       5.3792     -0.00000
     10       7.9120     -0.00000
     11       7.9752     -0.00000
     12      11.8854      0.00000
     13      12.1745      0.00000
     14      16.1036      0.00000
     15      16.1253      0.00000
     16      16.3846      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5565      1.00000
      2      -9.6478      1.00000
      3      -8.2690      1.00000
      4      -6.4008      1.00000
      5      -4.0231      1.00000
      6      -1.2489      1.00000
      7       1.9175      1.00000
      8       4.8793     -0.00000
      9       5.6305     -0.00000
     10       8.1534     -0.00000
     11       8.2125     -0.00000
     12      12.0275      0.00000
     13      12.2816      0.00000
     14      12.5046      0.00000
     15      13.2668      0.00000
     16      14.1687      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5565      1.00000
      2      -9.6478      1.00000
      3      -8.2690      1.00000
      4      -6.4008      1.00000
      5      -4.0231      1.00000
      6      -1.2489      1.00000
      7       1.9175      1.00000
      8       4.8793     -0.00000
      9       5.6305     -0.00000
     10       8.1534     -0.00000
     11       8.2125     -0.00000
     12      12.0275      0.00000
     13      12.2816      0.00000
     14      12.5046      0.00000
     15      13.2667      0.00000
     16      14.0490      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5565      1.00000
      2      -9.6478      1.00000
      3      -8.2690      1.00000
      4      -6.4008      1.00000
      5      -4.0231      1.00000
      6      -1.2489      1.00000
      7       1.9175      1.00000
      8       4.8793     -0.00000
      9       5.6305     -0.00000
     10       8.1534     -0.00000
     11       8.2125     -0.00000
     12      12.0275      0.00000
     13      12.2816      0.00000
     14      12.5046      0.00000
     15      13.2668      0.00000
     16      14.1326      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6547      1.00000
      2      -8.7450      1.00000
      3      -7.3625      1.00000
      4      -5.4871      1.00000
      5      -3.0919      1.00000
      6      -0.3401      1.00000
      7       2.8103      1.00208
      8       5.6205     -0.00000
      9       6.3686     -0.00000
     10       8.0286     -0.00000
     11       8.7681      0.00000
     12       8.9015      0.00000
     13       9.3351      0.00000
     14      10.0871      0.00000
     15      11.6039      0.00000
     16      12.4633      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6547      1.00000
      2      -8.7450      1.00000
      3      -7.3625      1.00000
      4      -5.4871      1.00000
      5      -3.0919      1.00000
      6      -0.3401      1.00000
      7       2.8103      1.00208
      8       5.6205     -0.00000
      9       6.3686     -0.00000
     10       8.0286     -0.00000
     11       8.7681      0.00000
     12       8.9015      0.00000
     13       9.3351      0.00000
     14      10.0871      0.00000
     15      11.6031      0.00000
     16      12.6964      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6547      1.00000
      2      -8.7450      1.00000
      3      -7.3625      1.00000
      4      -5.4871      1.00000
      5      -3.0919      1.00000
      6      -0.3401      1.00000
      7       2.8103      1.00208
      8       5.6205     -0.00000
      9       6.3686     -0.00000
     10       8.0286     -0.00000
     11       8.7681      0.00000
     12       8.9015      0.00000
     13       9.3351      0.00000
     14      10.0871      0.00000
     15      11.6031      0.00000
     16      12.4260      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1495      1.00000
      2      -7.2382      1.00000
      3      -5.8502      1.00000
      4      -3.9669      1.00000
      5      -1.5598      1.00000
      6       1.1266      1.00000
      7       3.5832     -0.02809
      8       4.4355     -0.00000
      9       5.0313     -0.00000
     10       6.0961     -0.00000
     11       7.0810     -0.00000
     12       7.6573     -0.00000
     13       7.8498     -0.00000
     14       9.7503      0.00000
     15      10.1247      0.00000
     16      10.3596      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1495      1.00000
      2      -7.2382      1.00000
      3      -5.8502      1.00000
      4      -3.9669      1.00000
      5      -1.5598      1.00000
      6       1.1266      1.00000
      7       3.5832     -0.02809
      8       4.4355     -0.00000
      9       5.0313     -0.00000
     10       6.0961     -0.00000
     11       7.0810     -0.00000
     12       7.6573     -0.00000
     13       7.8498     -0.00000
     14       9.7503      0.00000
     15      10.1247      0.00000
     16      10.3596      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1495      1.00000
      2      -7.2382      1.00000
      3      -5.8502      1.00000
      4      -3.9669      1.00000
      5      -1.5598      1.00000
      6       1.1266      1.00000
      7       3.5832     -0.02809
      8       4.4355     -0.00000
      9       5.0313     -0.00000
     10       6.0961     -0.00000
     11       7.0810     -0.00000
     12       7.6573     -0.00000
     13       7.8498     -0.00000
     14       9.7503      0.00000
     15      10.1247      0.00000
     16      10.3596      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0353      1.00000
      2      -5.1234      1.00000
      3      -3.7341      1.00000
      4      -1.8691      1.00000
      5      -0.0957      1.00000
      6       0.3597      1.00000
      7       1.2193      1.00000
      8       2.4773      1.00000
      9       3.4019      0.08314
     10       4.2327     -0.00000
     11       6.2265     -0.00000
     12       6.5635     -0.00000
     13       8.5992     -0.00000
     14       9.0261      0.00000
     15       9.3894      0.00000
     16      10.5456      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0353      1.00000
      2      -5.1234      1.00000
      3      -3.7341      1.00000
      4      -1.8691      1.00000
      5      -0.0957      1.00000
      6       0.3597      1.00000
      7       1.2193      1.00000
      8       2.4773      1.00000
      9       3.4019      0.08314
     10       4.2327     -0.00000
     11       6.2265     -0.00000
     12       6.5635     -0.00000
     13       8.5992     -0.00000
     14       9.0261      0.00000
     15       9.3894      0.00000
     16      10.5687      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0353      1.00000
      2      -5.1234      1.00000
      3      -3.7341      1.00000
      4      -1.8691      1.00000
      5      -0.0957      1.00000
      6       0.3597      1.00000
      7       1.2193      1.00000
      8       2.4773      1.00000
      9       3.4019      0.08314
     10       4.2327     -0.00000
     11       6.2265     -0.00000
     12       6.5635     -0.00000
     13       8.5992     -0.00000
     14       9.0261      0.00000
     15       9.3894      0.00000
     16      10.5365      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3263      1.00000
      2      -3.2923      1.00000
      3      -2.4220      1.00000
      4      -2.4021      1.00000
      5      -1.2708      1.00000
      6      -0.8664      1.00000
      7       0.6797      1.00000
      8       1.3864      1.00000
      9       3.3834      0.12755
     10       3.4927     -0.02920
     11       5.7108     -0.00000
     12       6.0380     -0.00000
     13       8.3752     -0.00000
     14       8.8578      0.00000
     15      10.3023      0.00000
     16      10.5817      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3263      1.00000
      2      -3.2923      1.00000
      3      -2.4220      1.00000
      4      -2.4021      1.00000
      5      -1.2708      1.00000
      6      -0.8664      1.00000
      7       0.6797      1.00000
      8       1.3864      1.00000
      9       3.3834      0.12755
     10       3.4927     -0.02920
     11       5.7108     -0.00000
     12       6.0380     -0.00000
     13       8.3752     -0.00000
     14       8.8578      0.00000
     15      10.2978      0.00000
     16      10.5634      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3263      1.00000
      2      -3.2923      1.00000
      3      -2.4220      1.00000
      4      -2.4021      1.00000
      5      -1.2708      1.00000
      6      -0.8664      1.00000
      7       0.6797      1.00000
      8       1.3864      1.00000
      9       3.3834      0.12755
     10       3.4927     -0.02920
     11       5.7108     -0.00000
     12       6.0380     -0.00000
     13       8.3752     -0.00000
     14       8.8578      0.00000
     15      10.2983      0.00000
     16      10.5634      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9554      1.00000
      2      -9.0460      1.00000
      3      -7.6647      1.00000
      4      -5.7916      1.00000
      5      -3.4017      1.00000
      6      -0.6421      1.00000
      7       2.5202      1.00000
      8       5.3910     -0.00000
      9       6.1285     -0.00000
     10       8.6032     -0.00000
     11       8.6245     -0.00000
     12      10.5129      0.00000
     13      10.5608      0.00000
     14      11.0521      0.00000
     15      11.2037      0.00000
     16      12.0676      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9554      1.00000
      2      -9.0460      1.00000
      3      -7.6647      1.00000
      4      -5.7916      1.00000
      5      -3.4017      1.00000
      6      -0.6421      1.00000
      7       2.5202      1.00000
      8       5.3910     -0.00000
      9       6.1285     -0.00000
     10       8.6032     -0.00000
     11       8.6245     -0.00000
     12      10.5129      0.00000
     13      10.5608      0.00000
     14      11.0521      0.00000
     15      11.2038      0.00000
     16      12.0643      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9554      1.00000
      2      -9.0460      1.00000
      3      -7.6647      1.00000
      4      -5.7916      1.00000
      5      -3.4017      1.00000
      6      -0.6421      1.00000
      7       2.5202      1.00000
      8       5.3910     -0.00000
      9       6.1285     -0.00000
     10       8.6032     -0.00000
     11       8.6245     -0.00000
     12      10.5129      0.00000
     13      10.5608      0.00000
     14      11.0521      0.00000
     15      11.2037      0.00000
     16      12.0822      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7518      1.00000
      2      -7.8411      1.00000
      3      -6.4553      1.00000
      4      -4.5743      1.00000
      5      -2.1678      1.00000
      6       0.5561      1.00000
      7       3.6276     -0.01758
      8       5.8697     -0.00000
      9       6.7065     -0.00000
     10       7.0665     -0.00000
     11       7.2044     -0.00000
     12       8.2401     -0.00000
     13       8.8240      0.00000
     14       9.4057      0.00000
     15       9.7862      0.00000
     16       9.9616      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7518      1.00000
      2      -7.8411      1.00000
      3      -6.4553      1.00000
      4      -4.5743      1.00000
      5      -2.1678      1.00000
      6       0.5561      1.00000
      7       3.6276     -0.01758
      8       5.8697     -0.00000
      9       6.7065     -0.00000
     10       7.0665     -0.00000
     11       7.2044     -0.00000
     12       8.2401     -0.00000
     13       8.8240      0.00000
     14       9.4059      0.00000
     15       9.7885      0.00000
     16       9.9616      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7518      1.00000
      2      -7.8411      1.00000
      3      -6.4553      1.00000
      4      -4.5743      1.00000
      5      -2.1678      1.00000
      6       0.5561      1.00000
      7       3.6276     -0.01758
      8       5.8697     -0.00000
      9       6.7065     -0.00000
     10       7.0665     -0.00000
     11       7.2044     -0.00000
     12       8.2401     -0.00000
     13       8.8240      0.00000
     14       9.4108      0.00000
     15       9.7885      0.00000
     16       9.9696      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7518      1.00000
      2      -7.8411      1.00000
      3      -6.4553      1.00000
      4      -4.5743      1.00000
      5      -2.1678      1.00000
      6       0.5561      1.00000
      7       3.6276     -0.01758
      8       5.8697     -0.00000
      9       6.7065     -0.00000
     10       7.0665     -0.00000
     11       7.2044     -0.00000
     12       8.2401     -0.00000
     13       8.8243      0.00000
     14       9.4071      0.00000
     15       9.7881      0.00000
     16       9.9725      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7518      1.00000
      2      -7.8411      1.00000
      3      -6.4553      1.00000
      4      -4.5743      1.00000
      5      -2.1678      1.00000
      6       0.5561      1.00000
      7       3.6276     -0.01758
      8       5.8697     -0.00000
      9       6.7065     -0.00000
     10       7.0665     -0.00000
     11       7.2044     -0.00000
     12       8.2401     -0.00000
     13       8.8240      0.00000
     14       9.4057      0.00000
     15       9.7832      0.00000
     16       9.9689      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7518      1.00000
      2      -7.8411      1.00000
      3      -6.4553      1.00000
      4      -4.5743      1.00000
      5      -2.1678      1.00000
      6       0.5561      1.00000
      7       3.6276     -0.01758
      8       5.8697     -0.00000
      9       6.7065     -0.00000
     10       7.0665     -0.00000
     11       7.2044     -0.00000
     12       8.2401     -0.00000
     13       8.8240      0.00000
     14       9.4060      0.00000
     15       9.7921      0.00000
     16       9.9605      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9417      1.00000
      2      -6.0298      1.00000
      3      -4.6398      1.00000
      4      -2.7574      1.00000
      5      -0.3803      1.00000
      6       1.8362      1.00000
      7       2.4736      1.00000
      8       3.2433      0.66441
      9       4.4451     -0.00000
     10       5.4853     -0.00000
     11       6.1496     -0.00000
     12       7.4907     -0.00000
     13       8.0945     -0.00000
     14       8.3945     -0.00000
     15       8.6997     -0.00000
     16       8.9280      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9417      1.00000
      2      -6.0298      1.00000
      3      -4.6398      1.00000
      4      -2.7574      1.00000
      5      -0.3803      1.00000
      6       1.8362      1.00000
      7       2.4736      1.00000
      8       3.2433      0.66441
      9       4.4451     -0.00000
     10       5.4853     -0.00000
     11       6.1496     -0.00000
     12       7.4907     -0.00000
     13       8.0945     -0.00000
     14       8.3945     -0.00000
     15       8.6997     -0.00000
     16       8.9280      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9417      1.00000
      2      -6.0298      1.00000
      3      -4.6398      1.00000
      4      -2.7574      1.00000
      5      -0.3803      1.00000
      6       1.8362      1.00000
      7       2.4736      1.00000
      8       3.2433      0.66441
      9       4.4451     -0.00000
     10       5.4853     -0.00000
     11       6.1496     -0.00000
     12       7.4907     -0.00000
     13       8.0945     -0.00000
     14       8.3945     -0.00000
     15       8.6997     -0.00000
     16       8.9280      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9417      1.00000
      2      -6.0298      1.00000
      3      -4.6398      1.00000
      4      -2.7574      1.00000
      5      -0.3803      1.00000
      6       1.8362      1.00000
      7       2.4736      1.00000
      8       3.2433      0.66440
      9       4.4451     -0.00000
     10       5.4853     -0.00000
     11       6.1496     -0.00000
     12       7.4907     -0.00000
     13       8.0945     -0.00000
     14       8.3945     -0.00000
     15       8.6997     -0.00000
     16       8.9280      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9417      1.00000
      2      -6.0298      1.00000
      3      -4.6398      1.00000
      4      -2.7574      1.00000
      5      -0.3803      1.00000
      6       1.8362      1.00000
      7       2.4736      1.00000
      8       3.2433      0.66441
      9       4.4451     -0.00000
     10       5.4853     -0.00000
     11       6.1496     -0.00000
     12       7.4907     -0.00000
     13       8.0945     -0.00000
     14       8.3945     -0.00000
     15       8.6997     -0.00000
     16       8.9280      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9417      1.00000
      2      -6.0298      1.00000
      3      -4.6398      1.00000
      4      -2.7574      1.00000
      5      -0.3803      1.00000
      6       1.8362      1.00000
      7       2.4736      1.00000
      8       3.2433      0.66441
      9       4.4451     -0.00000
     10       5.4853     -0.00000
     11       6.1496     -0.00000
     12       7.4907     -0.00000
     13       8.0945     -0.00000
     14       8.3945     -0.00000
     15       8.6997     -0.00000
     16       8.9280      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5184      1.00000
      2      -3.6110      1.00000
      3      -2.2383      1.00000
      4      -1.4996      1.00000
      5      -0.7415      1.00000
      6      -0.3394      1.00000
      7       0.9036      1.00000
      8       2.2935      1.00000
      9       2.8579      1.00515
     10       4.7194     -0.00000
     11       5.0738     -0.00000
     12       6.9371     -0.00000
     13       7.4675     -0.00000
     14       7.7796     -0.00000
     15       8.4285     -0.00000
     16       9.3375      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5184      1.00000
      2      -3.6110      1.00000
      3      -2.2383      1.00000
      4      -1.4996      1.00000
      5      -0.7415      1.00000
      6      -0.3394      1.00000
      7       0.9036      1.00000
      8       2.2935      1.00000
      9       2.8579      1.00515
     10       4.7194     -0.00000
     11       5.0738     -0.00000
     12       6.9371     -0.00000
     13       7.4675     -0.00000
     14       7.7796     -0.00000
     15       8.4285     -0.00000
     16       9.3430      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5184      1.00000
      2      -3.6110      1.00000
      3      -2.2383      1.00000
      4      -1.4996      1.00000
      5      -0.7415      1.00000
      6      -0.3394      1.00000
      7       0.9036      1.00000
      8       2.2935      1.00000
      9       2.8579      1.00515
     10       4.7194     -0.00000
     11       5.0738     -0.00000
     12       6.9371     -0.00000
     13       7.4675     -0.00000
     14       7.7796     -0.00000
     15       8.4285     -0.00000
     16       9.3436      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5184      1.00000
      2      -3.6110      1.00000
      3      -2.2383      1.00000
      4      -1.4996      1.00000
      5      -0.7415      1.00000
      6      -0.3394      1.00000
      7       0.9036      1.00000
      8       2.2935      1.00000
      9       2.8579      1.00515
     10       4.7194     -0.00000
     11       5.0738     -0.00000
     12       6.9371     -0.00000
     13       7.4675     -0.00000
     14       7.7796     -0.00000
     15       8.4285     -0.00000
     16       9.3357      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5184      1.00000
      2      -3.6110      1.00000
      3      -2.2383      1.00000
      4      -1.4996      1.00000
      5      -0.7415      1.00000
      6      -0.3394      1.00000
      7       0.9036      1.00000
      8       2.2935      1.00000
      9       2.8579      1.00515
     10       4.7194     -0.00000
     11       5.0738     -0.00000
     12       6.9371     -0.00000
     13       7.4675     -0.00000
     14       7.7796     -0.00000
     15       8.4285     -0.00000
     16       9.3356      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5184      1.00000
      2      -3.6110      1.00000
      3      -2.2383      1.00000
      4      -1.4996      1.00000
      5      -0.7415      1.00000
      6      -0.3394      1.00000
      7       0.9036      1.00000
      8       2.2935      1.00000
      9       2.8579      1.00515
     10       4.7194     -0.00000
     11       5.0738     -0.00000
     12       6.9371     -0.00000
     13       7.4675     -0.00000
     14       7.7796     -0.00000
     15       8.4285     -0.00000
     16       9.3386      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2431      1.00000
      2      -6.3316      1.00000
      3      -4.9423      1.00000
      4      -3.0575      1.00000
      5      -0.6577      1.00000
      6       1.9770      1.00000
      7       4.2857     -0.00000
      8       4.7111     -0.00000
      9       5.3098     -0.00000
     10       5.5928     -0.00000
     11       6.0948     -0.00000
     12       6.6087     -0.00000
     13       7.1357     -0.00000
     14       7.8364     -0.00000
     15       8.4042     -0.00000
     16       8.7332     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2431      1.00000
      2      -6.3316      1.00000
      3      -4.9423      1.00000
      4      -3.0575      1.00000
      5      -0.6577      1.00000
      6       1.9770      1.00000
      7       4.2857     -0.00000
      8       4.7111     -0.00000
      9       5.3098     -0.00000
     10       5.5928     -0.00000
     11       6.0948     -0.00000
     12       6.6087     -0.00000
     13       7.1357     -0.00000
     14       7.8363     -0.00000
     15       8.4037     -0.00000
     16       8.6963     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2431      1.00000
      2      -6.3316      1.00000
      3      -4.9423      1.00000
      4      -3.0575      1.00000
      5      -0.6577      1.00000
      6       1.9770      1.00000
      7       4.2857     -0.00000
      8       4.7111     -0.00000
      9       5.3098     -0.00000
     10       5.5928     -0.00000
     11       6.0948     -0.00000
     12       6.6087     -0.00000
     13       7.1357     -0.00000
     14       7.8363     -0.00000
     15       8.4038     -0.00000
     16       8.7831      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1215      1.00000
      2      -4.2124      1.00000
      3      -2.8294      1.00000
      4      -0.9754      1.00000
      5       0.7987      1.00000
      6       1.2262      1.00000
      7       2.0709      1.00000
      8       3.2462      0.65485
      9       3.7349     -0.00329
     10       4.2821     -0.00000
     11       4.7211     -0.00000
     12       5.1830     -0.00000
     13       6.2441     -0.00000
     14       7.2479     -0.00000
     15       7.5851     -0.00000
     16       7.9863     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1215      1.00000
      2      -4.2124      1.00000
      3      -2.8294      1.00000
      4      -0.9754      1.00000
      5       0.7987      1.00000
      6       1.2262      1.00000
      7       2.0709      1.00000
      8       3.2462      0.65486
      9       3.7349     -0.00329
     10       4.2821     -0.00000
     11       4.7211     -0.00000
     12       5.1830     -0.00000
     13       6.2441     -0.00000
     14       7.2479     -0.00000
     15       7.5851     -0.00000
     16       7.9863     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1215      1.00000
      2      -4.2124      1.00000
      3      -2.8294      1.00000
      4      -0.9754      1.00000
      5       0.7987      1.00000
      6       1.2262      1.00000
      7       2.0709      1.00000
      8       3.2462      0.65485
      9       3.7349     -0.00329
     10       4.2821     -0.00000
     11       4.7211     -0.00000
     12       5.1830     -0.00000
     13       6.2441     -0.00000
     14       7.2479     -0.00000
     15       7.5851     -0.00000
     16       7.9863     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1215      1.00000
      2      -4.2124      1.00000
      3      -2.8294      1.00000
      4      -0.9754      1.00000
      5       0.7987      1.00000
      6       1.2262      1.00000
      7       2.0709      1.00000
      8       3.2462      0.65485
      9       3.7349     -0.00329
     10       4.2821     -0.00000
     11       4.7211     -0.00000
     12       5.1830     -0.00000
     13       6.2441     -0.00000
     14       7.2479     -0.00000
     15       7.5851     -0.00000
     16       7.9863     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1215      1.00000
      2      -4.2124      1.00000
      3      -2.8294      1.00000
      4      -0.9754      1.00000
      5       0.7987      1.00000
      6       1.2262      1.00000
      7       2.0709      1.00000
      8       3.2462      0.65485
      9       3.7349     -0.00329
     10       4.2821     -0.00000
     11       4.7211     -0.00000
     12       5.1830     -0.00000
     13       6.2441     -0.00000
     14       7.2479     -0.00000
     15       7.5851     -0.00000
     16       7.9863     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1215      1.00000
      2      -4.2124      1.00000
      3      -2.8294      1.00000
      4      -0.9754      1.00000
      5       0.7987      1.00000
      6       1.2262      1.00000
      7       2.0709      1.00000
      8       3.2462      0.65485
      9       3.7349     -0.00329
     10       4.2821     -0.00000
     11       4.7211     -0.00000
     12       5.1830     -0.00000
     13       6.2441     -0.00000
     14       7.2479     -0.00000
     15       7.5851     -0.00000
     16       7.9863     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4094      1.00000
      2      -2.3714      1.00000
      3      -1.5073      1.00000
      4      -1.4977      1.00000
      5      -0.3870      1.00000
      6       0.0165      1.00000
      7       1.5394      1.00000
      8       2.2240      1.00000
      9       3.3879      0.12657
     10       3.6946     -0.00659
     11       4.4150     -0.00000
     12       5.1240     -0.00000
     13       6.0898     -0.00000
     14       6.6812     -0.00000
     15       6.9360     -0.00000
     16       7.6788     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4094      1.00000
      2      -2.3714      1.00000
      3      -1.5073      1.00000
      4      -1.4977      1.00000
      5      -0.3870      1.00000
      6       0.0165      1.00000
      7       1.5394      1.00000
      8       2.2240      1.00000
      9       3.3879      0.12657
     10       3.6946     -0.00659
     11       4.4150     -0.00000
     12       5.1240     -0.00000
     13       6.0898     -0.00000
     14       6.6812     -0.00000
     15       6.9360     -0.00000
     16       7.6788     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4094      1.00000
      2      -2.3714      1.00000
      3      -1.5073      1.00000
      4      -1.4977      1.00000
      5      -0.3870      1.00000
      6       0.0165      1.00000
      7       1.5394      1.00000
      8       2.2240      1.00000
      9       3.3879      0.12657
     10       3.6946     -0.00659
     11       4.4150     -0.00000
     12       5.1240     -0.00000
     13       6.0898     -0.00000
     14       6.6812     -0.00000
     15       6.9360     -0.00000
     16       7.6788     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6871      1.00000
      2      -1.7945      1.00000
      3      -0.4658      1.00000
      4       0.2905      1.00000
      5       0.3409      1.00000
      6       0.9414      1.00000
      7       1.1311      1.00000
      8       1.4224      1.00000
      9       2.5502      1.00000
     10       2.5822      1.00000
     11       4.4193     -0.00000
     12       4.4644     -0.00000
     13       5.0808     -0.00000
     14       6.4655     -0.00000
     15       6.9593     -0.00000
     16       6.9881     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.6871      1.00000
      2      -1.7945      1.00000
      3      -0.4658      1.00000
      4       0.2905      1.00000
      5       0.3409      1.00000
      6       0.9414      1.00000
      7       1.1311      1.00000
      8       1.4224      1.00000
      9       2.5502      1.00000
     10       2.5822      1.00000
     11       4.4193     -0.00000
     12       4.4644     -0.00000
     13       5.0808     -0.00000
     14       6.4655     -0.00000
     15       6.9593     -0.00000
     16       6.9881     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6871      1.00000
      2      -1.7945      1.00000
      3      -0.4658      1.00000
      4       0.2905      1.00000
      5       0.3409      1.00000
      6       0.9414      1.00000
      7       1.1311      1.00000
      8       1.4224      1.00000
      9       2.5502      1.00000
     10       2.5822      1.00000
     11       4.4193     -0.00000
     12       4.4644     -0.00000
     13       5.0808     -0.00000
     14       6.4655     -0.00000
     15       6.9593     -0.00000
     16       6.9881     -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
117.629 -62.817   0.000  -0.054   0.000  -0.000  -0.027  -0.000
-62.817  33.546  -0.000   0.020  -0.000   0.000   0.016   0.000
  0.000  -0.000   2.103  -0.000  -0.000  -0.326   0.000   0.000
 -0.054   0.020  -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    201.0314: real time    202.4620
    FORNL :  cpu time      0.4519: real time      0.4567
    FORCOR:  cpu time      1.9674: real time      1.9777
    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
 -----------------------------------------------------------------------------------------------
   -.184E-05 0.825E-05 0.182E+03   0.436E-13 0.276E-13 -.181E+03   0.214E-05 -.930E-05 -.128E+01
   -.452E-06 -.517E-06 0.900E+02   -.315E-14 0.222E-14 -.901E+02   -.469E-06 0.170E-05 0.189E+00
   0.379E-05 0.339E-05 -.122E+01   -.136E-12 -.732E-13 0.117E+01   -.337E-05 -.310E-05 0.141E+00
   0.465E-05 0.310E-05 -.907E+02   0.130E-12 0.684E-13 0.908E+02   -.540E-05 -.439E-05 -.121E+00
   -.158E-05 -.426E-05 -.180E+03   -.435E-13 -.219E-13 0.179E+03   0.176E-05 0.433E-05 0.106E+01
 -----------------------------------------------------------------------------------------------
   0.495E-05 0.106E-04 0.704E-02   -.971E-14 0.313E-14 -.568E-13   -.534E-05 -.107E-04 -.805E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001     -0.000001     -0.121066
      0.00000      0.00000      2.33311        -0.000001      0.000001      0.048384
      1.42873      0.82488      4.66621        -0.000000      0.000000      0.085404
      2.85746      1.64976      7.02792        -0.000000     -0.000001     -0.005680
      0.00000      0.00000      9.40716         0.000001      0.000000     -0.007042
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.001736


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89794418 eV

  energy  without entropy=      -13.88836539  energy(sigma->0) =      -13.89475125
 
 d Force =-0.6845173E-05[-0.242E-04, 0.105E-04]  d Energy =-0.6153787E-05-0.691E-06
 d Force = 0.5178178E+00[ 0.518E+00, 0.518E+00]  d Ewald  = 0.5178178E+00-0.264E-08


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


    POTLOK:  cpu time      1.9542: real time      1.9645


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.395E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.9067
 eigenvalue spectrum of G is  3.9067


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


    WAVPRE:  cpu time      0.0059: real time      0.0716
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0607: real time      0.0610
    POTLOK:  cpu time      1.9532: real time      1.9640
    EDDIAG:  cpu time    274.9902: real time    277.2058
    CHARGE:  cpu time      0.2021: real time      0.2037
 writing wavefunctions
     LOOP+:  cpu time   2145.7984: real time   2163.7710


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


    POTLOK:  cpu time      0.7249: real time      0.7302
    SETDIJ:  cpu time      1.2455: real time      1.2504
    TRIAL :  cpu time    274.5083: real time    276.7505
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2024: real time      0.2040
    --------------------------------------------
      LOOP:  cpu time    276.6913: real time    278.9461

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5457159E-04  (-0.1028198E-03)
 number of electron      15.0000000 magnetization      -0.0000044
 augmentation part       -0.0026922 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.88408314
  -Hartree energ DENC   =      -688.96324622
  -exchange      EXHF   =        33.20639812
  -V(xc)+E(xc)   XCENC  =       -83.56614195
  PAW double counting   =    103020.50449943  -102919.54896962
  entropy T*S    EENTRO =        -0.00957266
  eigenvalues    EBANDS =       -34.98634182
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89788286 eV

  energy without entropy =      -13.88831020  energy(sigma->0) =      -13.89469198
  exchange ACFDT corr.  =        -0.00956679  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7289
    SETDIJ:  cpu time      1.2451: real time      1.2502
    TRIAL :  cpu time    274.8723: real time    277.1148
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2025: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    277.0469: real time    279.3016

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4556440E-04  (-0.1498975E-04)
 number of electron      15.0000000 magnetization      -0.0000044
 augmentation part       -0.0026901 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.88408314
  -Hartree energ DENC   =      -689.21447573
  -exchange      EXHF   =        33.20722354
  -V(xc)+E(xc)   XCENC  =       -83.56582895
  PAW double counting   =    103020.85479209  -102919.89927244
  entropy T*S    EENTRO =        -0.00957863
  eigenvalues    EBANDS =       -34.73626166
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89792843 eV

  energy without entropy =      -13.88834980  energy(sigma->0) =      -13.89473555
  exchange ACFDT corr.  =        -0.00958998  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7234: real time      0.7287
    SETDIJ:  cpu time      1.2442: real time      1.2492
    TRIAL :  cpu time    274.7296: real time    276.9632
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2024: real time      0.2040
    --------------------------------------------
      LOOP:  cpu time    276.9030: real time    279.1486

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6496601E-05  (-0.2865451E-04)
 number of electron      15.0000000 magnetization      -0.0000044
 augmentation part       -0.0026897 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.88408314
  -Hartree energ DENC   =      -689.30274988
  -exchange      EXHF   =        33.20768427
  -V(xc)+E(xc)   XCENC  =       -83.56566048
  PAW double counting   =    103023.56390863  -102922.60840184
  entropy T*S    EENTRO =        -0.00956192
  eigenvalues    EBANDS =       -34.64860437
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89793492 eV

  energy without entropy =      -13.88837300  energy(sigma->0) =      -13.89474762
  exchange ACFDT corr.  =        -0.00960137  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7292
    SETDIJ:  cpu time      1.2377: real time      1.2427
    TRIAL :  cpu time    274.7418: real time    277.0038
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2029: real time      0.2045
    --------------------------------------------
      LOOP:  cpu time    276.9096: real time    279.1837

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1689297E-04  (-0.7141141E-05)
 number of electron      15.0000000 magnetization      -0.0000044
 augmentation part       -0.0026888 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.88408314
  -Hartree energ DENC   =      -689.21087593
  -exchange      EXHF   =        33.20762084
  -V(xc)+E(xc)   XCENC  =       -83.56569505
  PAW double counting   =    103028.08773839  -102927.13222073
  entropy T*S    EENTRO =        -0.00955019
  eigenvalues    EBANDS =       -34.74042481
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89795182 eV

  energy without entropy =      -13.88840163  energy(sigma->0) =      -13.89476842
  exchange ACFDT corr.  =        -0.00958508  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7289
    SETDIJ:  cpu time      1.2434: real time      1.2485
    TRIAL :  cpu time    274.6935: real time    276.9531
    CORREC:  cpu time      0.0028: real time      0.0028
    EDDIAG:  cpu time    274.9062: real time    277.1549
    CHARGE:  cpu time      0.2024: real time      0.2040
    --------------------------------------------
      LOOP:  cpu time    551.7724: real time    556.2929

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1569977E-05  (-0.5313530E-05)
 number of electron      15.0000000 magnetization      -0.0000044
 augmentation part       -0.0026865 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.88408314
  -Hartree energ DENC   =      -689.14560768
  -exchange      EXHF   =        33.20760387
  -V(xc)+E(xc)   XCENC  =       -83.56573493
  PAW double counting   =    103031.93805318  -102930.98252914
  entropy T*S    EENTRO =        -0.00955623
  eigenvalues    EBANDS =       -34.80557983
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89795339 eV

  energy without entropy =      -13.88839716  energy(sigma->0) =      -13.89476798
  exchange ACFDT corr.  =        -0.00957397  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8710


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7463       2 -69.8065       3 -69.8890       4 -69.7849       5 -69.7403
 
 
 
 E-fermi :   3.2812     XC(G=0):  -5.1230     alpha+bet : -8.9779

 Fermi energy:         3.2812202405

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8699      1.00000
      2      -9.9525      1.00000
      3      -8.5746      1.00000
      4      -6.7090      1.00000
      5      -4.3368      1.00000
      6      -1.5559      1.00000
      7       1.6075      1.00000
      8       4.6170     -0.00000
      9       5.3860     -0.00000
     10       7.9154     -0.00000
     11       7.9780     -0.00000
     12      11.8874      0.00000
     13      12.1764      0.00000
     14      16.0873      0.00000
     15      16.1207      0.00000
     16      16.2067      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5694      1.00000
      2      -9.6517      1.00000
      3      -8.2726      1.00000
      4      -6.4044      1.00000
      5      -4.0253      1.00000
      6      -1.2517      1.00000
      7       1.9164      1.00000
      8       4.8806     -0.00000
      9       5.6373     -0.00000
     10       8.1568     -0.00000
     11       8.2153     -0.00000
     12      12.0274      0.00000
     13      12.2821      0.00000
     14      12.4946      0.00000
     15      13.2632      0.00000
     16      14.0593      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5694      1.00000
      2      -9.6517      1.00000
      3      -8.2726      1.00000
      4      -6.4044      1.00000
      5      -4.0253      1.00000
      6      -1.2517      1.00000
      7       1.9164      1.00000
      8       4.8806     -0.00000
      9       5.6373     -0.00000
     10       8.1568     -0.00000
     11       8.2153     -0.00000
     12      12.0274      0.00000
     13      12.2821      0.00000
     14      12.4946      0.00000
     15      13.2633      0.00000
     16      14.0364      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5694      1.00000
      2      -9.6517      1.00000
      3      -8.2726      1.00000
      4      -6.4044      1.00000
      5      -4.0253      1.00000
      6      -1.2517      1.00000
      7       1.9164      1.00000
      8       4.8806     -0.00000
      9       5.6373     -0.00000
     10       8.1568     -0.00000
     11       8.2153     -0.00000
     12      12.0274      0.00000
     13      12.2821      0.00000
     14      12.4946      0.00000
     15      13.2632      0.00000
     16      14.0749      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6676      1.00000
      2      -8.7489      1.00000
      3      -7.3660      1.00000
      4      -5.4908      1.00000
      5      -3.0941      1.00000
      6      -0.3430      1.00000
      7       2.8092      1.00216
      8       5.6216     -0.00000
      9       6.3752     -0.00000
     10       8.0204     -0.00000
     11       8.7634      0.00000
     12       8.9045      0.00000
     13       9.3345      0.00000
     14      10.0840      0.00000
     15      11.5995      0.00000
     16      12.4221      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6676      1.00000
      2      -8.7489      1.00000
      3      -7.3660      1.00000
      4      -5.4908      1.00000
      5      -3.0941      1.00000
      6      -0.3430      1.00000
      7       2.8092      1.00216
      8       5.6216     -0.00000
      9       6.3752     -0.00000
     10       8.0204     -0.00000
     11       8.7634      0.00000
     12       8.9045      0.00000
     13       9.3345      0.00000
     14      10.0840      0.00000
     15      11.5995      0.00000
     16      12.6005      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6676      1.00000
      2      -8.7489      1.00000
      3      -7.3660      1.00000
      4      -5.4908      1.00000
      5      -3.0941      1.00000
      6      -0.3430      1.00000
      7       2.8092      1.00216
      8       5.6216     -0.00000
      9       6.3752     -0.00000
     10       8.0204     -0.00000
     11       8.7634      0.00000
     12       8.9045      0.00000
     13       9.3345      0.00000
     14      10.0840      0.00000
     15      11.5996      0.00000
     16      12.6957      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1625      1.00000
      2      -7.2422      1.00000
      3      -5.8537      1.00000
      4      -3.9706      1.00000
      5      -1.5621      1.00000
      6       1.1235      1.00000
      7       3.5743     -0.02810
      8       4.4319     -0.00000
      9       5.0276     -0.00000
     10       6.0915     -0.00000
     11       7.0823     -0.00000
     12       7.6634     -0.00000
     13       7.8468     -0.00000
     14       9.7485      0.00000
     15      10.1271      0.00000
     16      10.3617      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1625      1.00000
      2      -7.2422      1.00000
      3      -5.8537      1.00000
      4      -3.9706      1.00000
      5      -1.5621      1.00000
      6       1.1235      1.00000
      7       3.5743     -0.02810
      8       4.4319     -0.00000
      9       5.0276     -0.00000
     10       6.0915     -0.00000
     11       7.0823     -0.00000
     12       7.6634     -0.00000
     13       7.8468     -0.00000
     14       9.7485      0.00000
     15      10.1271      0.00000
     16      10.3617      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1625      1.00000
      2      -7.2422      1.00000
      3      -5.8537      1.00000
      4      -3.9706      1.00000
      5      -1.5621      1.00000
      6       1.1235      1.00000
      7       3.5743     -0.02810
      8       4.4319     -0.00000
      9       5.0276     -0.00000
     10       6.0915     -0.00000
     11       7.0823     -0.00000
     12       7.6634     -0.00000
     13       7.8468     -0.00000
     14       9.7485      0.00000
     15      10.1270      0.00000
     16      10.3617      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0482      1.00000
      2      -5.1274      1.00000
      3      -3.7377      1.00000
      4      -1.8730      1.00000
      5      -0.1080      1.00000
      6       0.3560      1.00000
      7       1.2168      1.00000
      8       2.4743      1.00000
      9       3.3988      0.08156
     10       4.2286     -0.00000
     11       6.2254     -0.00000
     12       6.5614     -0.00000
     13       8.5982     -0.00000
     14       9.0256      0.00000
     15       9.3960      0.00000
     16      10.5723      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0482      1.00000
      2      -5.1274      1.00000
      3      -3.7377      1.00000
      4      -1.8730      1.00000
      5      -0.1080      1.00000
      6       0.3560      1.00000
      7       1.2168      1.00000
      8       2.4743      1.00000
      9       3.3988      0.08156
     10       4.2286     -0.00000
     11       6.2254     -0.00000
     12       6.5614     -0.00000
     13       8.5982     -0.00000
     14       9.0256      0.00000
     15       9.3960      0.00000
     16      10.5756      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0482      1.00000
      2      -5.1274      1.00000
      3      -3.7377      1.00000
      4      -1.8730      1.00000
      5      -0.1080      1.00000
      6       0.3560      1.00000
      7       1.2168      1.00000
      8       2.4743      1.00000
      9       3.3988      0.08156
     10       4.2286     -0.00000
     11       6.2254     -0.00000
     12       6.5614     -0.00000
     13       8.5982     -0.00000
     14       9.0256      0.00000
     15       9.3960      0.00000
     16      10.5507      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3393      1.00000
      2      -3.3053      1.00000
      3      -2.4251      1.00000
      4      -2.4073      1.00000
      5      -1.2754      1.00000
      6      -0.8692      1.00000
      7       0.6768      1.00000
      8       1.3827      1.00000
      9       3.3828      0.12402
     10       3.4887     -0.02962
     11       5.7086     -0.00000
     12       6.0350     -0.00000
     13       8.3743     -0.00000
     14       8.8563      0.00000
     15      10.4033      0.00000
     16      10.5866      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3393      1.00000
      2      -3.3053      1.00000
      3      -2.4251      1.00000
      4      -2.4073      1.00000
      5      -1.2754      1.00000
      6      -0.8692      1.00000
      7       0.6768      1.00000
      8       1.3827      1.00000
      9       3.3828      0.12402
     10       3.4887     -0.02962
     11       5.7086     -0.00000
     12       6.0350     -0.00000
     13       8.3743     -0.00000
     14       8.8563      0.00000
     15      10.2843      0.00000
     16      10.5610      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3393      1.00000
      2      -3.3053      1.00000
      3      -2.4251      1.00000
      4      -2.4073      1.00000
      5      -1.2754      1.00000
      6      -0.8692      1.00000
      7       0.6768      1.00000
      8       1.3827      1.00000
      9       3.3828      0.12402
     10       3.4887     -0.02962
     11       5.7086     -0.00000
     12       6.0350     -0.00000
     13       8.3743     -0.00000
     14       8.8563      0.00000
     15      10.2851      0.00000
     16      10.5625      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9683      1.00000
      2      -9.0499      1.00000
      3      -7.6683      1.00000
      4      -5.7953      1.00000
      5      -3.4039      1.00000
      6      -0.6449      1.00000
      7       2.5191      1.00000
      8       5.3923     -0.00000
      9       6.1352     -0.00000
     10       8.6062     -0.00000
     11       8.6266     -0.00000
     12      10.4998      0.00000
     13      10.5493      0.00000
     14      11.0477      0.00000
     15      11.2013      0.00000
     16      12.0623      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9683      1.00000
      2      -9.0499      1.00000
      3      -7.6683      1.00000
      4      -5.7953      1.00000
      5      -3.4039      1.00000
      6      -0.6449      1.00000
      7       2.5191      1.00000
      8       5.3923     -0.00000
      9       6.1352     -0.00000
     10       8.6062     -0.00000
     11       8.6266     -0.00000
     12      10.4998      0.00000
     13      10.5493      0.00000
     14      11.0478      0.00000
     15      11.2011      0.00000
     16      12.0795      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9683      1.00000
      2      -9.0499      1.00000
      3      -7.6683      1.00000
      4      -5.7953      1.00000
      5      -3.4039      1.00000
      6      -0.6449      1.00000
      7       2.5191      1.00000
      8       5.3923     -0.00000
      9       6.1352     -0.00000
     10       8.6062     -0.00000
     11       8.6266     -0.00000
     12      10.4998      0.00000
     13      10.5493      0.00000
     14      11.0477      0.00000
     15      11.2011      0.00000
     16      12.0642      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7648      1.00000
      2      -7.8451      1.00000
      3      -6.4589      1.00000
      4      -4.5780      1.00000
      5      -2.1701      1.00000
      6       0.5531      1.00000
      7       3.6261     -0.01722
      8       5.8634     -0.00000
      9       6.7044     -0.00000
     10       7.0619     -0.00000
     11       7.2088     -0.00000
     12       8.2361     -0.00000
     13       8.8163      0.00000
     14       9.4046      0.00000
     15       9.7897      0.00000
     16       9.9709      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7648      1.00000
      2      -7.8451      1.00000
      3      -6.4589      1.00000
      4      -4.5780      1.00000
      5      -2.1701      1.00000
      6       0.5531      1.00000
      7       3.6261     -0.01722
      8       5.8634     -0.00000
      9       6.7044     -0.00000
     10       7.0619     -0.00000
     11       7.2088     -0.00000
     12       8.2361     -0.00000
     13       8.8163      0.00000
     14       9.4035      0.00000
     15       9.7849      0.00000
     16       9.9702      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7648      1.00000
      2      -7.8451      1.00000
      3      -6.4589      1.00000
      4      -4.5780      1.00000
      5      -2.1701      1.00000
      6       0.5531      1.00000
      7       3.6261     -0.01722
      8       5.8634     -0.00000
      9       6.7044     -0.00000
     10       7.0619     -0.00000
     11       7.2088     -0.00000
     12       8.2361     -0.00000
     13       8.8164      0.00000
     14       9.4062      0.00000
     15       9.7894      0.00000
     16       9.9596      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7648      1.00000
      2      -7.8451      1.00000
      3      -6.4589      1.00000
      4      -4.5780      1.00000
      5      -2.1701      1.00000
      6       0.5531      1.00000
      7       3.6261     -0.01722
      8       5.8634     -0.00000
      9       6.7044     -0.00000
     10       7.0619     -0.00000
     11       7.2088     -0.00000
     12       8.2361     -0.00000
     13       8.8162      0.00000
     14       9.4025      0.00000
     15       9.7870      0.00000
     16       9.9667      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7648      1.00000
      2      -7.8451      1.00000
      3      -6.4589      1.00000
      4      -4.5780      1.00000
      5      -2.1701      1.00000
      6       0.5531      1.00000
      7       3.6261     -0.01722
      8       5.8634     -0.00000
      9       6.7044     -0.00000
     10       7.0619     -0.00000
     11       7.2088     -0.00000
     12       8.2361     -0.00000
     13       8.8163      0.00000
     14       9.4019      0.00000
     15       9.7912      0.00000
     16       9.9582      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7648      1.00000
      2      -7.8451      1.00000
      3      -6.4589      1.00000
      4      -4.5780      1.00000
      5      -2.1701      1.00000
      6       0.5531      1.00000
      7       3.6261     -0.01722
      8       5.8634     -0.00000
      9       6.7044     -0.00000
     10       7.0619     -0.00000
     11       7.2088     -0.00000
     12       8.2361     -0.00000
     13       8.8163      0.00000
     14       9.4019      0.00000
     15       9.7864      0.00000
     16       9.9274      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9547      1.00000
      2      -6.0338      1.00000
      3      -4.6434      1.00000
      4      -2.7612      1.00000
      5      -0.3828      1.00000
      6       1.8267      1.00000
      7       2.4681      1.00000
      8       3.2399      0.66526
      9       4.4414     -0.00000
     10       5.4832     -0.00000
     11       6.1458     -0.00000
     12       7.4834     -0.00000
     13       8.0928     -0.00000
     14       8.3924     -0.00000
     15       8.7031     -0.00000
     16       8.9259      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9547      1.00000
      2      -6.0338      1.00000
      3      -4.6434      1.00000
      4      -2.7612      1.00000
      5      -0.3828      1.00000
      6       1.8267      1.00000
      7       2.4681      1.00000
      8       3.2399      0.66526
      9       4.4414     -0.00000
     10       5.4832     -0.00000
     11       6.1458     -0.00000
     12       7.4834     -0.00000
     13       8.0928     -0.00000
     14       8.3924     -0.00000
     15       8.7031     -0.00000
     16       8.9259      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9547      1.00000
      2      -6.0338      1.00000
      3      -4.6434      1.00000
      4      -2.7612      1.00000
      5      -0.3828      1.00000
      6       1.8267      1.00000
      7       2.4681      1.00000
      8       3.2399      0.66526
      9       4.4414     -0.00000
     10       5.4832     -0.00000
     11       6.1458     -0.00000
     12       7.4834     -0.00000
     13       8.0928     -0.00000
     14       8.3924     -0.00000
     15       8.7030     -0.00000
     16       8.9261      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9547      1.00000
      2      -6.0338      1.00000
      3      -4.6434      1.00000
      4      -2.7612      1.00000
      5      -0.3828      1.00000
      6       1.8267      1.00000
      7       2.4681      1.00000
      8       3.2399      0.66526
      9       4.4414     -0.00000
     10       5.4832     -0.00000
     11       6.1458     -0.00000
     12       7.4834     -0.00000
     13       8.0928     -0.00000
     14       8.3924     -0.00000
     15       8.7030     -0.00000
     16       8.9259      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9547      1.00000
      2      -6.0338      1.00000
      3      -4.6434      1.00000
      4      -2.7612      1.00000
      5      -0.3828      1.00000
      6       1.8267      1.00000
      7       2.4681      1.00000
      8       3.2399      0.66526
      9       4.4414     -0.00000
     10       5.4832     -0.00000
     11       6.1458     -0.00000
     12       7.4834     -0.00000
     13       8.0928     -0.00000
     14       8.3924     -0.00000
     15       8.7030     -0.00000
     16       8.9259      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9547      1.00000
      2      -6.0338      1.00000
      3      -4.6434      1.00000
      4      -2.7612      1.00000
      5      -0.3828      1.00000
      6       1.8267      1.00000
      7       2.4681      1.00000
      8       3.2399      0.66526
      9       4.4414     -0.00000
     10       5.4832     -0.00000
     11       6.1458     -0.00000
     12       7.4834     -0.00000
     13       8.0928     -0.00000
     14       8.3924     -0.00000
     15       8.7030     -0.00000
     16       8.9260      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5314      1.00000
      2      -3.6151      1.00000
      3      -2.2421      1.00000
      4      -1.5124      1.00000
      5      -0.7466      1.00000
      6      -0.3426      1.00000
      7       0.9009      1.00000
      8       2.2920      1.00000
      9       2.8533      1.00518
     10       4.7164     -0.00000
     11       5.0711     -0.00000
     12       6.9284     -0.00000
     13       7.4656     -0.00000
     14       7.7770     -0.00000
     15       8.4243     -0.00000
     16       9.3337      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5314      1.00000
      2      -3.6151      1.00000
      3      -2.2421      1.00000
      4      -1.5124      1.00000
      5      -0.7466      1.00000
      6      -0.3426      1.00000
      7       0.9009      1.00000
      8       2.2920      1.00000
      9       2.8533      1.00518
     10       4.7164     -0.00000
     11       5.0711     -0.00000
     12       6.9284     -0.00000
     13       7.4656     -0.00000
     14       7.7770     -0.00000
     15       8.4243     -0.00000
     16       9.3366      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5314      1.00000
      2      -3.6151      1.00000
      3      -2.2421      1.00000
      4      -1.5124      1.00000
      5      -0.7466      1.00000
      6      -0.3426      1.00000
      7       0.9009      1.00000
      8       2.2920      1.00000
      9       2.8533      1.00518
     10       4.7164     -0.00000
     11       5.0711     -0.00000
     12       6.9284     -0.00000
     13       7.4656     -0.00000
     14       7.7770     -0.00000
     15       8.4243     -0.00000
     16       9.3319      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5314      1.00000
      2      -3.6151      1.00000
      3      -2.2421      1.00000
      4      -1.5124      1.00000
      5      -0.7466      1.00000
      6      -0.3426      1.00000
      7       0.9009      1.00000
      8       2.2920      1.00000
      9       2.8533      1.00518
     10       4.7164     -0.00000
     11       5.0711     -0.00000
     12       6.9284     -0.00000
     13       7.4656     -0.00000
     14       7.7770     -0.00000
     15       8.4243     -0.00000
     16       9.3323      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5314      1.00000
      2      -3.6151      1.00000
      3      -2.2421      1.00000
      4      -1.5124      1.00000
      5      -0.7466      1.00000
      6      -0.3426      1.00000
      7       0.9009      1.00000
      8       2.2920      1.00000
      9       2.8533      1.00518
     10       4.7164     -0.00000
     11       5.0711     -0.00000
     12       6.9284     -0.00000
     13       7.4656     -0.00000
     14       7.7770     -0.00000
     15       8.4243     -0.00000
     16       9.3529      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5314      1.00000
      2      -3.6151      1.00000
      3      -2.2421      1.00000
      4      -1.5124      1.00000
      5      -0.7466      1.00000
      6      -0.3426      1.00000
      7       0.9009      1.00000
      8       2.2920      1.00000
      9       2.8533      1.00518
     10       4.7164     -0.00000
     11       5.0711     -0.00000
     12       6.9284     -0.00000
     13       7.4656     -0.00000
     14       7.7770     -0.00000
     15       8.4243     -0.00000
     16       9.3320      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2561      1.00000
      2      -6.3355      1.00000
      3      -4.9459      1.00000
      4      -3.0613      1.00000
      5      -0.6601      1.00000
      6       1.9737      1.00000
      7       4.2773     -0.00000
      8       4.6992     -0.00000
      9       5.3062     -0.00000
     10       5.5877     -0.00000
     11       6.0929     -0.00000
     12       6.6039     -0.00000
     13       7.1307     -0.00000
     14       7.8371     -0.00000
     15       8.4101     -0.00000
     16       8.6931     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2561      1.00000
      2      -6.3355      1.00000
      3      -4.9459      1.00000
      4      -3.0613      1.00000
      5      -0.6601      1.00000
      6       1.9737      1.00000
      7       4.2773     -0.00000
      8       4.6992     -0.00000
      9       5.3062     -0.00000
     10       5.5877     -0.00000
     11       6.0929     -0.00000
     12       6.6039     -0.00000
     13       7.1307     -0.00000
     14       7.8373     -0.00000
     15       8.4099     -0.00000
     16       8.7352     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2561      1.00000
      2      -6.3355      1.00000
      3      -4.9459      1.00000
      4      -3.0613      1.00000
      5      -0.6601      1.00000
      6       1.9737      1.00000
      7       4.2773     -0.00000
      8       4.6992     -0.00000
      9       5.3062     -0.00000
     10       5.5877     -0.00000
     11       6.0929     -0.00000
     12       6.6039     -0.00000
     13       7.1307     -0.00000
     14       7.8371     -0.00000
     15       8.4104     -0.00000
     16       8.6877     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1345      1.00000
      2      -4.2164      1.00000
      3      -2.8330      1.00000
      4      -0.9794      1.00000
      5       0.7866      1.00000
      6       1.2220      1.00000
      7       2.0678      1.00000
      8       3.2419      0.65478
      9       3.7262     -0.00331
     10       4.2772     -0.00000
     11       4.7162     -0.00000
     12       5.1800     -0.00000
     13       6.2420     -0.00000
     14       7.2459     -0.00000
     15       7.5838     -0.00000
     16       7.9817     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1345      1.00000
      2      -4.2164      1.00000
      3      -2.8330      1.00000
      4      -0.9794      1.00000
      5       0.7866      1.00000
      6       1.2220      1.00000
      7       2.0678      1.00000
      8       3.2419      0.65478
      9       3.7262     -0.00331
     10       4.2772     -0.00000
     11       4.7162     -0.00000
     12       5.1800     -0.00000
     13       6.2420     -0.00000
     14       7.2459     -0.00000
     15       7.5838     -0.00000
     16       7.9817     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1345      1.00000
      2      -4.2164      1.00000
      3      -2.8330      1.00000
      4      -0.9794      1.00000
      5       0.7866      1.00000
      6       1.2220      1.00000
      7       2.0678      1.00000
      8       3.2419      0.65478
      9       3.7262     -0.00331
     10       4.2772     -0.00000
     11       4.7162     -0.00000
     12       5.1800     -0.00000
     13       6.2420     -0.00000
     14       7.2459     -0.00000
     15       7.5838     -0.00000
     16       7.9817     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1345      1.00000
      2      -4.2164      1.00000
      3      -2.8330      1.00000
      4      -0.9794      1.00000
      5       0.7866      1.00000
      6       1.2220      1.00000
      7       2.0678      1.00000
      8       3.2419      0.65478
      9       3.7262     -0.00331
     10       4.2772     -0.00000
     11       4.7162     -0.00000
     12       5.1800     -0.00000
     13       6.2420     -0.00000
     14       7.2459     -0.00000
     15       7.5838     -0.00000
     16       7.9817     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1345      1.00000
      2      -4.2164      1.00000
      3      -2.8330      1.00000
      4      -0.9794      1.00000
      5       0.7866      1.00000
      6       1.2220      1.00000
      7       2.0678      1.00000
      8       3.2419      0.65478
      9       3.7262     -0.00331
     10       4.2772     -0.00000
     11       4.7162     -0.00000
     12       5.1800     -0.00000
     13       6.2420     -0.00000
     14       7.2459     -0.00000
     15       7.5838     -0.00000
     16       7.9817     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1345      1.00000
      2      -4.2164      1.00000
      3      -2.8330      1.00000
      4      -0.9794      1.00000
      5       0.7866      1.00000
      6       1.2220      1.00000
      7       2.0678      1.00000
      8       3.2419      0.65478
      9       3.7262     -0.00331
     10       4.2772     -0.00000
     11       4.7162     -0.00000
     12       5.1800     -0.00000
     13       6.2420     -0.00000
     14       7.2459     -0.00000
     15       7.5838     -0.00000
     16       7.9817     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4226      1.00000
      2      -2.3843      1.00000
      3      -1.5120      1.00000
      4      -1.5014      1.00000
      5      -0.3916      1.00000
      6       0.0135      1.00000
      7       1.5363      1.00000
      8       2.2206      1.00000
      9       3.3747      0.12765
     10       3.6920     -0.00656
     11       4.4117     -0.00000
     12       5.1231     -0.00000
     13       6.0873     -0.00000
     14       6.6784     -0.00000
     15       6.9327     -0.00000
     16       7.6748     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4226      1.00000
      2      -2.3843      1.00000
      3      -1.5120      1.00000
      4      -1.5014      1.00000
      5      -0.3916      1.00000
      6       0.0135      1.00000
      7       1.5363      1.00000
      8       2.2206      1.00000
      9       3.3747      0.12765
     10       3.6920     -0.00656
     11       4.4117     -0.00000
     12       5.1231     -0.00000
     13       6.0873     -0.00000
     14       6.6784     -0.00000
     15       6.9327     -0.00000
     16       7.6748     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4226      1.00000
      2      -2.3843      1.00000
      3      -1.5120      1.00000
      4      -1.5014      1.00000
      5      -0.3916      1.00000
      6       0.0135      1.00000
      7       1.5363      1.00000
      8       2.2206      1.00000
      9       3.3747      0.12765
     10       3.6920     -0.00656
     11       4.4117     -0.00000
     12       5.1231     -0.00000
     13       6.0873     -0.00000
     14       6.6784     -0.00000
     15       6.9327     -0.00000
     16       7.6748     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7001      1.00000
      2      -1.7987      1.00000
      3      -0.4698      1.00000
      4       0.2775      1.00000
      5       0.3283      1.00000
      6       0.9356      1.00000
      7       1.1274      1.00000
      8       1.4180      1.00000
      9       2.5483      1.00000
     10       2.5800      1.00000
     11       4.4175     -0.00000
     12       4.4613     -0.00000
     13       5.0760     -0.00000
     14       6.4631     -0.00000
     15       6.9559     -0.00000
     16       6.9872     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7001      1.00000
      2      -1.7987      1.00000
      3      -0.4698      1.00000
      4       0.2775      1.00000
      5       0.3283      1.00000
      6       0.9356      1.00000
      7       1.1274      1.00000
      8       1.4180      1.00000
      9       2.5483      1.00000
     10       2.5800      1.00000
     11       4.4175     -0.00000
     12       4.4613     -0.00000
     13       5.0760     -0.00000
     14       6.4631     -0.00000
     15       6.9559     -0.00000
     16       6.9872     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7001      1.00000
      2      -1.7987      1.00000
      3      -0.4698      1.00000
      4       0.2775      1.00000
      5       0.3283      1.00000
      6       0.9356      1.00000
      7       1.1274      1.00000
      8       1.4180      1.00000
      9       2.5483      1.00000
     10       2.5800      1.00000
     11       4.4175     -0.00000
     12       4.4613     -0.00000
     13       5.0760     -0.00000
     14       6.4631     -0.00000
     15       6.9559     -0.00000
     16       6.9872     -0.00000
 Fermi energy:         3.2812202405

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8699      1.00000
      2      -9.9525      1.00000
      3      -8.5746      1.00000
      4      -6.7090      1.00000
      5      -4.3368      1.00000
      6      -1.5559      1.00000
      7       1.6075      1.00000
      8       4.6170     -0.00000
      9       5.3860     -0.00000
     10       7.9154     -0.00000
     11       7.9780     -0.00000
     12      11.8874      0.00000
     13      12.1764      0.00000
     14      16.0910      0.00000
     15      16.1088      0.00000
     16      16.3520      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5694      1.00000
      2      -9.6517      1.00000
      3      -8.2726      1.00000
      4      -6.4044      1.00000
      5      -4.0253      1.00000
      6      -1.2517      1.00000
      7       1.9164      1.00000
      8       4.8806     -0.00000
      9       5.6373     -0.00000
     10       8.1567     -0.00000
     11       8.2153     -0.00000
     12      12.0274      0.00000
     13      12.2821      0.00000
     14      12.4946      0.00000
     15      13.2632      0.00000
     16      14.1643      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5694      1.00000
      2      -9.6517      1.00000
      3      -8.2726      1.00000
      4      -6.4044      1.00000
      5      -4.0253      1.00000
      6      -1.2517      1.00000
      7       1.9164      1.00000
      8       4.8806     -0.00000
      9       5.6373     -0.00000
     10       8.1567     -0.00000
     11       8.2153     -0.00000
     12      12.0274      0.00000
     13      12.2821      0.00000
     14      12.4946      0.00000
     15      13.2632      0.00000
     16      14.0361      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5694      1.00000
      2      -9.6517      1.00000
      3      -8.2726      1.00000
      4      -6.4044      1.00000
      5      -4.0253      1.00000
      6      -1.2517      1.00000
      7       1.9164      1.00000
      8       4.8806     -0.00000
      9       5.6373     -0.00000
     10       8.1567     -0.00000
     11       8.2153     -0.00000
     12      12.0274      0.00000
     13      12.2821      0.00000
     14      12.4946      0.00000
     15      13.2632      0.00000
     16      14.1246      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6676      1.00000
      2      -8.7489      1.00000
      3      -7.3660      1.00000
      4      -5.4908      1.00000
      5      -3.0941      1.00000
      6      -0.3430      1.00000
      7       2.8092      1.00216
      8       5.6216     -0.00000
      9       6.3752     -0.00000
     10       8.0204     -0.00000
     11       8.7634      0.00000
     12       8.9045      0.00000
     13       9.3345      0.00000
     14      10.0840      0.00000
     15      11.6001      0.00000
     16      12.4467      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6676      1.00000
      2      -8.7489      1.00000
      3      -7.3660      1.00000
      4      -5.4908      1.00000
      5      -3.0941      1.00000
      6      -0.3430      1.00000
      7       2.8092      1.00216
      8       5.6216     -0.00000
      9       6.3752     -0.00000
     10       8.0204     -0.00000
     11       8.7634      0.00000
     12       8.9045      0.00000
     13       9.3345      0.00000
     14      10.0840      0.00000
     15      11.5995      0.00000
     16      12.6929      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6676      1.00000
      2      -8.7489      1.00000
      3      -7.3660      1.00000
      4      -5.4908      1.00000
      5      -3.0941      1.00000
      6      -0.3430      1.00000
      7       2.8092      1.00216
      8       5.6216     -0.00000
      9       6.3752     -0.00000
     10       8.0204     -0.00000
     11       8.7634      0.00000
     12       8.9045      0.00000
     13       9.3345      0.00000
     14      10.0840      0.00000
     15      11.5995      0.00000
     16      12.4124      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1625      1.00000
      2      -7.2422      1.00000
      3      -5.8537      1.00000
      4      -3.9706      1.00000
      5      -1.5621      1.00000
      6       1.1235      1.00000
      7       3.5743     -0.02810
      8       4.4319     -0.00000
      9       5.0276     -0.00000
     10       6.0915     -0.00000
     11       7.0823     -0.00000
     12       7.6634     -0.00000
     13       7.8468     -0.00000
     14       9.7485      0.00000
     15      10.1270      0.00000
     16      10.3617      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1625      1.00000
      2      -7.2422      1.00000
      3      -5.8537      1.00000
      4      -3.9706      1.00000
      5      -1.5621      1.00000
      6       1.1235      1.00000
      7       3.5743     -0.02810
      8       4.4319     -0.00000
      9       5.0276     -0.00000
     10       6.0915     -0.00000
     11       7.0823     -0.00000
     12       7.6634     -0.00000
     13       7.8468     -0.00000
     14       9.7485      0.00000
     15      10.1270      0.00000
     16      10.3617      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1625      1.00000
      2      -7.2422      1.00000
      3      -5.8537      1.00000
      4      -3.9706      1.00000
      5      -1.5621      1.00000
      6       1.1235      1.00000
      7       3.5743     -0.02810
      8       4.4319     -0.00000
      9       5.0276     -0.00000
     10       6.0915     -0.00000
     11       7.0823     -0.00000
     12       7.6634     -0.00000
     13       7.8468     -0.00000
     14       9.7485      0.00000
     15      10.1270      0.00000
     16      10.3617      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0482      1.00000
      2      -5.1274      1.00000
      3      -3.7377      1.00000
      4      -1.8730      1.00000
      5      -0.1080      1.00000
      6       0.3560      1.00000
      7       1.2168      1.00000
      8       2.4743      1.00000
      9       3.3988      0.08157
     10       4.2286     -0.00000
     11       6.2254     -0.00000
     12       6.5614     -0.00000
     13       8.5982     -0.00000
     14       9.0256      0.00000
     15       9.3960      0.00000
     16      10.5313      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0482      1.00000
      2      -5.1274      1.00000
      3      -3.7377      1.00000
      4      -1.8730      1.00000
      5      -0.1080      1.00000
      6       0.3560      1.00000
      7       1.2168      1.00000
      8       2.4743      1.00000
      9       3.3988      0.08157
     10       4.2286     -0.00000
     11       6.2254     -0.00000
     12       6.5614     -0.00000
     13       8.5982     -0.00000
     14       9.0256      0.00000
     15       9.3960      0.00000
     16      10.5526      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0482      1.00000
      2      -5.1274      1.00000
      3      -3.7377      1.00000
      4      -1.8730      1.00000
      5      -0.1080      1.00000
      6       0.3560      1.00000
      7       1.2168      1.00000
      8       2.4743      1.00000
      9       3.3988      0.08157
     10       4.2286     -0.00000
     11       6.2254     -0.00000
     12       6.5614     -0.00000
     13       8.5982     -0.00000
     14       9.0256      0.00000
     15       9.3960      0.00000
     16      10.5231      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3393      1.00000
      2      -3.3053      1.00000
      3      -2.4251      1.00000
      4      -2.4073      1.00000
      5      -1.2755      1.00000
      6      -0.8692      1.00000
      7       0.6768      1.00000
      8       1.3827      1.00000
      9       3.3828      0.12402
     10       3.4887     -0.02962
     11       5.7086     -0.00000
     12       6.0350     -0.00000
     13       8.3743     -0.00000
     14       8.8563      0.00000
     15      10.2880      0.00000
     16      10.5762      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3393      1.00000
      2      -3.3053      1.00000
      3      -2.4251      1.00000
      4      -2.4073      1.00000
      5      -1.2755      1.00000
      6      -0.8692      1.00000
      7       0.6768      1.00000
      8       1.3827      1.00000
      9       3.3828      0.12402
     10       3.4887     -0.02962
     11       5.7086     -0.00000
     12       6.0350     -0.00000
     13       8.3743     -0.00000
     14       8.8563      0.00000
     15      10.2846      0.00000
     16      10.5610      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3393      1.00000
      2      -3.3053      1.00000
      3      -2.4251      1.00000
      4      -2.4073      1.00000
      5      -1.2755      1.00000
      6      -0.8692      1.00000
      7       0.6768      1.00000
      8       1.3827      1.00000
      9       3.3828      0.12403
     10       3.4887     -0.02962
     11       5.7086     -0.00000
     12       6.0350     -0.00000
     13       8.3743     -0.00000
     14       8.8563      0.00000
     15      10.2850      0.00000
     16      10.5610      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9683      1.00000
      2      -9.0499      1.00000
      3      -7.6683      1.00000
      4      -5.7953      1.00000
      5      -3.4039      1.00000
      6      -0.6449      1.00000
      7       2.5191      1.00000
      8       5.3923     -0.00000
      9       6.1352     -0.00000
     10       8.6062     -0.00000
     11       8.6266     -0.00000
     12      10.4998      0.00000
     13      10.5493      0.00000
     14      11.0477      0.00000
     15      11.2011      0.00000
     16      12.0649      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9683      1.00000
      2      -9.0499      1.00000
      3      -7.6683      1.00000
      4      -5.7953      1.00000
      5      -3.4039      1.00000
      6      -0.6449      1.00000
      7       2.5191      1.00000
      8       5.3923     -0.00000
      9       6.1352     -0.00000
     10       8.6062     -0.00000
     11       8.6266     -0.00000
     12      10.4998      0.00000
     13      10.5493      0.00000
     14      11.0477      0.00000
     15      11.2011      0.00000
     16      12.0618      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9683      1.00000
      2      -9.0499      1.00000
      3      -7.6683      1.00000
      4      -5.7953      1.00000
      5      -3.4039      1.00000
      6      -0.6449      1.00000
      7       2.5191      1.00000
      8       5.3923     -0.00000
      9       6.1352     -0.00000
     10       8.6062     -0.00000
     11       8.6266     -0.00000
     12      10.4998      0.00000
     13      10.5493      0.00000
     14      11.0477      0.00000
     15      11.2010      0.00000
     16      12.0784      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7648      1.00000
      2      -7.8451      1.00000
      3      -6.4589      1.00000
      4      -4.5780      1.00000
      5      -2.1701      1.00000
      6       0.5531      1.00000
      7       3.6261     -0.01722
      8       5.8634     -0.00000
      9       6.7044     -0.00000
     10       7.0619     -0.00000
     11       7.2088     -0.00000
     12       8.2361     -0.00000
     13       8.8162      0.00000
     14       9.4020      0.00000
     15       9.7879      0.00000
     16       9.9604      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7648      1.00000
      2      -7.8451      1.00000
      3      -6.4589      1.00000
      4      -4.5780      1.00000
      5      -2.1701      1.00000
      6       0.5531      1.00000
      7       3.6261     -0.01722
      8       5.8634     -0.00000
      9       6.7044     -0.00000
     10       7.0619     -0.00000
     11       7.2088     -0.00000
     12       8.2361     -0.00000
     13       8.8162      0.00000
     14       9.4022      0.00000
     15       9.7903      0.00000
     16       9.9601      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7648      1.00000
      2      -7.8451      1.00000
      3      -6.4589      1.00000
      4      -4.5780      1.00000
      5      -2.1701      1.00000
      6       0.5531      1.00000
      7       3.6261     -0.01722
      8       5.8634     -0.00000
      9       6.7044     -0.00000
     10       7.0619     -0.00000
     11       7.2088     -0.00000
     12       8.2361     -0.00000
     13       8.8163      0.00000
     14       9.4067      0.00000
     15       9.7902      0.00000
     16       9.9679      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7648      1.00000
      2      -7.8451      1.00000
      3      -6.4589      1.00000
      4      -4.5780      1.00000
      5      -2.1701      1.00000
      6       0.5531      1.00000
      7       3.6261     -0.01722
      8       5.8634     -0.00000
      9       6.7044     -0.00000
     10       7.0619     -0.00000
     11       7.2088     -0.00000
     12       8.2361     -0.00000
     13       8.8165      0.00000
     14       9.4034      0.00000
     15       9.7898      0.00000
     16       9.9701      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7648      1.00000
      2      -7.8451      1.00000
      3      -6.4589      1.00000
      4      -4.5780      1.00000
      5      -2.1701      1.00000
      6       0.5531      1.00000
      7       3.6261     -0.01722
      8       5.8634     -0.00000
      9       6.7044     -0.00000
     10       7.0619     -0.00000
     11       7.2088     -0.00000
     12       8.2361     -0.00000
     13       8.8163      0.00000
     14       9.4020      0.00000
     15       9.7844      0.00000
     16       9.9678      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7648      1.00000
      2      -7.8451      1.00000
      3      -6.4589      1.00000
      4      -4.5780      1.00000
      5      -2.1701      1.00000
      6       0.5531      1.00000
      7       3.6261     -0.01722
      8       5.8634     -0.00000
      9       6.7044     -0.00000
     10       7.0619     -0.00000
     11       7.2088     -0.00000
     12       8.2361     -0.00000
     13       8.8162      0.00000
     14       9.4022      0.00000
     15       9.7935      0.00000
     16       9.9574      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9547      1.00000
      2      -6.0338      1.00000
      3      -4.6434      1.00000
      4      -2.7612      1.00000
      5      -0.3828      1.00000
      6       1.8267      1.00000
      7       2.4681      1.00000
      8       3.2399      0.66527
      9       4.4414     -0.00000
     10       5.4832     -0.00000
     11       6.1458     -0.00000
     12       7.4834     -0.00000
     13       8.0928     -0.00000
     14       8.3924     -0.00000
     15       8.7030     -0.00000
     16       8.9259      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9547      1.00000
      2      -6.0338      1.00000
      3      -4.6434      1.00000
      4      -2.7612      1.00000
      5      -0.3828      1.00000
      6       1.8267      1.00000
      7       2.4681      1.00000
      8       3.2399      0.66527
      9       4.4414     -0.00000
     10       5.4832     -0.00000
     11       6.1458     -0.00000
     12       7.4834     -0.00000
     13       8.0928     -0.00000
     14       8.3924     -0.00000
     15       8.7031     -0.00000
     16       8.9259      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9547      1.00000
      2      -6.0338      1.00000
      3      -4.6434      1.00000
      4      -2.7612      1.00000
      5      -0.3828      1.00000
      6       1.8267      1.00000
      7       2.4681      1.00000
      8       3.2399      0.66527
      9       4.4414     -0.00000
     10       5.4832     -0.00000
     11       6.1458     -0.00000
     12       7.4834     -0.00000
     13       8.0928     -0.00000
     14       8.3924     -0.00000
     15       8.7031     -0.00000
     16       8.9259      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9547      1.00000
      2      -6.0338      1.00000
      3      -4.6434      1.00000
      4      -2.7612      1.00000
      5      -0.3828      1.00000
      6       1.8267      1.00000
      7       2.4681      1.00000
      8       3.2399      0.66527
      9       4.4414     -0.00000
     10       5.4832     -0.00000
     11       6.1458     -0.00000
     12       7.4834     -0.00000
     13       8.0928     -0.00000
     14       8.3924     -0.00000
     15       8.7031     -0.00000
     16       8.9259      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9547      1.00000
      2      -6.0338      1.00000
      3      -4.6434      1.00000
      4      -2.7612      1.00000
      5      -0.3828      1.00000
      6       1.8267      1.00000
      7       2.4681      1.00000
      8       3.2399      0.66527
      9       4.4414     -0.00000
     10       5.4832     -0.00000
     11       6.1458     -0.00000
     12       7.4834     -0.00000
     13       8.0928     -0.00000
     14       8.3924     -0.00000
     15       8.7030     -0.00000
     16       8.9259      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9547      1.00000
      2      -6.0338      1.00000
      3      -4.6434      1.00000
      4      -2.7612      1.00000
      5      -0.3828      1.00000
      6       1.8267      1.00000
      7       2.4681      1.00000
      8       3.2399      0.66527
      9       4.4414     -0.00000
     10       5.4832     -0.00000
     11       6.1458     -0.00000
     12       7.4834     -0.00000
     13       8.0928     -0.00000
     14       8.3924     -0.00000
     15       8.7030     -0.00000
     16       8.9260      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5314      1.00000
      2      -3.6151      1.00000
      3      -2.2421      1.00000
      4      -1.5124      1.00000
      5      -0.7466      1.00000
      6      -0.3426      1.00000
      7       0.9008      1.00000
      8       2.2920      1.00000
      9       2.8533      1.00518
     10       4.7164     -0.00000
     11       5.0711     -0.00000
     12       6.9284     -0.00000
     13       7.4656     -0.00000
     14       7.7769     -0.00000
     15       8.4243     -0.00000
     16       9.3335      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5314      1.00000
      2      -3.6151      1.00000
      3      -2.2421      1.00000
      4      -1.5124      1.00000
      5      -0.7466      1.00000
      6      -0.3426      1.00000
      7       0.9008      1.00000
      8       2.2920      1.00000
      9       2.8533      1.00518
     10       4.7164     -0.00000
     11       5.0711     -0.00000
     12       6.9284     -0.00000
     13       7.4656     -0.00000
     14       7.7769     -0.00000
     15       8.4243     -0.00000
     16       9.3382      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5314      1.00000
      2      -3.6151      1.00000
      3      -2.2421      1.00000
      4      -1.5124      1.00000
      5      -0.7466      1.00000
      6      -0.3426      1.00000
      7       0.9008      1.00000
      8       2.2920      1.00000
      9       2.8533      1.00518
     10       4.7164     -0.00000
     11       5.0711     -0.00000
     12       6.9284     -0.00000
     13       7.4656     -0.00000
     14       7.7769     -0.00000
     15       8.4243     -0.00000
     16       9.3388      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5314      1.00000
      2      -3.6151      1.00000
      3      -2.2421      1.00000
      4      -1.5124      1.00000
      5      -0.7466      1.00000
      6      -0.3426      1.00000
      7       0.9008      1.00000
      8       2.2920      1.00000
      9       2.8533      1.00518
     10       4.7164     -0.00000
     11       5.0711     -0.00000
     12       6.9284     -0.00000
     13       7.4656     -0.00000
     14       7.7769     -0.00000
     15       8.4243     -0.00000
     16       9.3320      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5314      1.00000
      2      -3.6151      1.00000
      3      -2.2421      1.00000
      4      -1.5124      1.00000
      5      -0.7466      1.00000
      6      -0.3426      1.00000
      7       0.9008      1.00000
      8       2.2920      1.00000
      9       2.8533      1.00518
     10       4.7164     -0.00000
     11       5.0711     -0.00000
     12       6.9284     -0.00000
     13       7.4656     -0.00000
     14       7.7769     -0.00000
     15       8.4243     -0.00000
     16       9.3318      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5314      1.00000
      2      -3.6151      1.00000
      3      -2.2421      1.00000
      4      -1.5124      1.00000
      5      -0.7466      1.00000
      6      -0.3426      1.00000
      7       0.9008      1.00000
      8       2.2920      1.00000
      9       2.8533      1.00518
     10       4.7164     -0.00000
     11       5.0711     -0.00000
     12       6.9284     -0.00000
     13       7.4656     -0.00000
     14       7.7769     -0.00000
     15       8.4243     -0.00000
     16       9.3345      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2561      1.00000
      2      -6.3355      1.00000
      3      -4.9459      1.00000
      4      -3.0613      1.00000
      5      -0.6601      1.00000
      6       1.9737      1.00000
      7       4.2773     -0.00000
      8       4.6992     -0.00000
      9       5.3062     -0.00000
     10       5.5877     -0.00000
     11       6.0929     -0.00000
     12       6.6039     -0.00000
     13       7.1307     -0.00000
     14       7.8372     -0.00000
     15       8.4104     -0.00000
     16       8.7269     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2561      1.00000
      2      -6.3355      1.00000
      3      -4.9459      1.00000
      4      -3.0613      1.00000
      5      -0.6601      1.00000
      6       1.9737      1.00000
      7       4.2773     -0.00000
      8       4.6992     -0.00000
      9       5.3062     -0.00000
     10       5.5877     -0.00000
     11       6.0929     -0.00000
     12       6.6039     -0.00000
     13       7.1307     -0.00000
     14       7.8371     -0.00000
     15       8.4100     -0.00000
     16       8.6931     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2561      1.00000
      2      -6.3355      1.00000
      3      -4.9459      1.00000
      4      -3.0613      1.00000
      5      -0.6601      1.00000
      6       1.9737      1.00000
      7       4.2773     -0.00000
      8       4.6992     -0.00000
      9       5.3062     -0.00000
     10       5.5877     -0.00000
     11       6.0929     -0.00000
     12       6.6039     -0.00000
     13       7.1307     -0.00000
     14       7.8372     -0.00000
     15       8.4100     -0.00000
     16       8.7750      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1345      1.00000
      2      -4.2164      1.00000
      3      -2.8330      1.00000
      4      -0.9794      1.00000
      5       0.7866      1.00000
      6       1.2220      1.00000
      7       2.0678      1.00000
      8       3.2419      0.65480
      9       3.7262     -0.00331
     10       4.2772     -0.00000
     11       4.7162     -0.00000
     12       5.1800     -0.00000
     13       6.2420     -0.00000
     14       7.2459     -0.00000
     15       7.5838     -0.00000
     16       7.9817     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1345      1.00000
      2      -4.2164      1.00000
      3      -2.8330      1.00000
      4      -0.9794      1.00000
      5       0.7866      1.00000
      6       1.2220      1.00000
      7       2.0678      1.00000
      8       3.2419      0.65480
      9       3.7262     -0.00331
     10       4.2772     -0.00000
     11       4.7162     -0.00000
     12       5.1800     -0.00000
     13       6.2420     -0.00000
     14       7.2459     -0.00000
     15       7.5838     -0.00000
     16       7.9817     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1345      1.00000
      2      -4.2164      1.00000
      3      -2.8330      1.00000
      4      -0.9794      1.00000
      5       0.7866      1.00000
      6       1.2220      1.00000
      7       2.0678      1.00000
      8       3.2419      0.65480
      9       3.7262     -0.00331
     10       4.2772     -0.00000
     11       4.7162     -0.00000
     12       5.1800     -0.00000
     13       6.2420     -0.00000
     14       7.2459     -0.00000
     15       7.5838     -0.00000
     16       7.9817     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1345      1.00000
      2      -4.2164      1.00000
      3      -2.8330      1.00000
      4      -0.9794      1.00000
      5       0.7866      1.00000
      6       1.2220      1.00000
      7       2.0678      1.00000
      8       3.2419      0.65480
      9       3.7262     -0.00331
     10       4.2772     -0.00000
     11       4.7162     -0.00000
     12       5.1800     -0.00000
     13       6.2420     -0.00000
     14       7.2459     -0.00000
     15       7.5838     -0.00000
     16       7.9817     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1345      1.00000
      2      -4.2164      1.00000
      3      -2.8330      1.00000
      4      -0.9794      1.00000
      5       0.7866      1.00000
      6       1.2220      1.00000
      7       2.0678      1.00000
      8       3.2419      0.65480
      9       3.7262     -0.00331
     10       4.2772     -0.00000
     11       4.7162     -0.00000
     12       5.1800     -0.00000
     13       6.2420     -0.00000
     14       7.2459     -0.00000
     15       7.5838     -0.00000
     16       7.9817     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1345      1.00000
      2      -4.2164      1.00000
      3      -2.8330      1.00000
      4      -0.9794      1.00000
      5       0.7866      1.00000
      6       1.2220      1.00000
      7       2.0678      1.00000
      8       3.2419      0.65480
      9       3.7262     -0.00331
     10       4.2772     -0.00000
     11       4.7162     -0.00000
     12       5.1800     -0.00000
     13       6.2420     -0.00000
     14       7.2459     -0.00000
     15       7.5838     -0.00000
     16       7.9817     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4226      1.00000
      2      -2.3843      1.00000
      3      -1.5120      1.00000
      4      -1.5014      1.00000
      5      -0.3916      1.00000
      6       0.0135      1.00000
      7       1.5363      1.00000
      8       2.2206      1.00000
      9       3.3747      0.12766
     10       3.6920     -0.00656
     11       4.4117     -0.00000
     12       5.1231     -0.00000
     13       6.0873     -0.00000
     14       6.6784     -0.00000
     15       6.9326     -0.00000
     16       7.6748     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4226      1.00000
      2      -2.3843      1.00000
      3      -1.5120      1.00000
      4      -1.5014      1.00000
      5      -0.3916      1.00000
      6       0.0135      1.00000
      7       1.5363      1.00000
      8       2.2206      1.00000
      9       3.3747      0.12766
     10       3.6920     -0.00656
     11       4.4117     -0.00000
     12       5.1231     -0.00000
     13       6.0873     -0.00000
     14       6.6784     -0.00000
     15       6.9326     -0.00000
     16       7.6748     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4226      1.00000
      2      -2.3843      1.00000
      3      -1.5120      1.00000
      4      -1.5014      1.00000
      5      -0.3916      1.00000
      6       0.0135      1.00000
      7       1.5363      1.00000
      8       2.2206      1.00000
      9       3.3747      0.12766
     10       3.6920     -0.00656
     11       4.4117     -0.00000
     12       5.1231     -0.00000
     13       6.0873     -0.00000
     14       6.6784     -0.00000
     15       6.9326     -0.00000
     16       7.6748     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7001      1.00000
      2      -1.7987      1.00000
      3      -0.4698      1.00000
      4       0.2775      1.00000
      5       0.3283      1.00000
      6       0.9356      1.00000
      7       1.1274      1.00000
      8       1.4180      1.00000
      9       2.5483      1.00000
     10       2.5800      1.00000
     11       4.4175     -0.00000
     12       4.4613     -0.00000
     13       5.0760     -0.00000
     14       6.4631     -0.00000
     15       6.9559     -0.00000
     16       6.9872     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.7001      1.00000
      2      -1.7987      1.00000
      3      -0.4698      1.00000
      4       0.2775      1.00000
      5       0.3283      1.00000
      6       0.9356      1.00000
      7       1.1274      1.00000
      8       1.4180      1.00000
      9       2.5483      1.00000
     10       2.5800      1.00000
     11       4.4175     -0.00000
     12       4.4613     -0.00000
     13       5.0760     -0.00000
     14       6.4631     -0.00000
     15       6.9559     -0.00000
     16       6.9872     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.7001      1.00000
      2      -1.7987      1.00000
      3      -0.4698      1.00000
      4       0.2775      1.00000
      5       0.3283      1.00000
      6       0.9356      1.00000
      7       1.1274      1.00000
      8       1.4180      1.00000
      9       2.5483      1.00000
     10       2.5800      1.00000
     11       4.4175     -0.00000
     12       4.4613     -0.00000
     13       5.0760     -0.00000
     14       6.4631     -0.00000
     15       6.9559     -0.00000
     16       6.9872     -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
117.631 -62.818   0.000  -0.054   0.000  -0.000  -0.027  -0.000
-62.818  33.547  -0.000   0.020  -0.000   0.000   0.016   0.000
  0.000  -0.000   2.103  -0.000  -0.000  -0.326   0.000   0.000
 -0.054   0.020  -0.000   1.638   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    200.8539: real time    202.2936
    FORNL :  cpu time      0.4489: real time      0.4536
    FORCOR:  cpu time      1.9659: real time      1.9763
    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
 -----------------------------------------------------------------------------------------------
   0.161E-07 0.588E-05 0.182E+03   0.436E-13 0.276E-13 -.181E+03   -.432E-07 -.654E-05 -.128E+01
   -.286E-05 0.147E-05 0.900E+02   -.319E-14 0.203E-14 -.901E+02   0.231E-05 -.888E-07 0.189E+00
   -.583E-06 0.267E-05 -.119E+01   -.132E-12 -.748E-13 0.114E+01   0.207E-05 -.338E-05 0.135E+00
   -.260E-05 0.793E-06 -.907E+02   0.123E-12 0.750E-13 0.909E+02   0.265E-05 -.194E-05 -.104E+00
   0.597E-05 -.350E-05 -.180E+03   -.413E-13 -.267E-13 0.179E+03   -.599E-05 0.388E-05 0.108E+01
 -----------------------------------------------------------------------------------------------
   -.548E-06 0.743E-05 -.691E-02   -.971E-14 0.313E-14 0.000E+00   0.100E-05 -.808E-05 0.197E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000000     -0.130154
      0.00000      0.00000      2.33311        -0.000001      0.000001      0.037306
      1.42873      0.82488      4.66621         0.000001     -0.000001      0.084337
      2.85746      1.64976      7.02686         0.000001     -0.000001      0.009368
      0.00000      0.00000      9.40580        -0.000000      0.000000     -0.000856
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001      0.014180


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89795339 eV

  energy  without entropy=      -13.88839716  energy(sigma->0) =      -13.89476798
 
 d Force = 0.3433476E-05[-0.869E-05, 0.156E-04]  d Energy = 0.9203679E-05-0.577E-05
 d Force =-0.3386041E+00[-0.339E+00,-0.339E+00]  d Ewald  =-0.3386041E+00 0.522E-09


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


    POTLOK:  cpu time      1.9553: real time      1.9661


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.427E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.8981
 eigenvalue spectrum of G is  1.8981


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


    WAVPRE:  cpu time      1.2183: real time      1.2722
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0616: real time      0.0619
    POTLOK:  cpu time      1.9542: real time      1.9654
    EDDIAG:  cpu time    274.5739: real time    276.8303
    CHARGE:  cpu time      0.2026: real time      0.2042
 writing wavefunctions
     LOOP+:  cpu time   2143.2079: real time   2161.1320


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


    POTLOK:  cpu time      0.7246: real time      0.7303
    SETDIJ:  cpu time      1.2446: real time      1.2496
    TRIAL :  cpu time    274.7156: real time    276.9707
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2024: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    276.8973: real time    279.1655

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1299995E-03  (-0.3965903E-03)
 number of electron      15.0000000 magnetization      -0.0000043
 augmentation part       -0.0026915 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.73797878
  -Hartree energ DENC   =      -689.37969344
  -exchange      EXHF   =        33.20803034
  -V(xc)+E(xc)   XCENC  =       -83.56550131
  PAW double counting   =    103028.46343243  -102927.50788369
  entropy T*S    EENTRO =        -0.00953659
  eigenvalues    EBANDS =       -34.42595568
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89782182 eV

  energy without entropy =      -13.88828522  energy(sigma->0) =      -13.89464295
  exchange ACFDT corr.  =        -0.00963415  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7287
    SETDIJ:  cpu time      1.2337: real time      1.2387
    TRIAL :  cpu time    275.0941: real time    277.3513
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2016: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    277.2562: real time    279.5256

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8087802E-04  (-0.7039495E-04)
 number of electron      15.0000000 magnetization      -0.0000043
 augmentation part       -0.0026910 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.73797878
  -Hartree energ DENC   =      -688.97874293
  -exchange      EXHF   =        33.20694249
  -V(xc)+E(xc)   XCENC  =       -83.56592979
  PAW double counting   =    103035.06051341  -102934.10496016
  entropy T*S    EENTRO =        -0.00953004
  eigenvalues    EBANDS =       -34.82555215
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89790270 eV

  energy without entropy =      -13.88837266  energy(sigma->0) =      -13.89472602
  exchange ACFDT corr.  =        -0.00962398  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7291
    SETDIJ:  cpu time      1.2441: real time      1.2491
    TRIAL :  cpu time    275.6659: real time    277.9391
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2024: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    277.8400: real time    280.1252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2685035E-04  (-0.5870609E-04)
 number of electron      15.0000000 magnetization      -0.0000043
 augmentation part       -0.0026871 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.73797878
  -Hartree energ DENC   =      -688.87305049
  -exchange      EXHF   =        33.20654042
  -V(xc)+E(xc)   XCENC  =       -83.56608178
  PAW double counting   =    103037.68929340  -102936.73373033
  entropy T*S    EENTRO =        -0.00956075
  eigenvalues    EBANDS =       -34.93073376
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89792955 eV

  energy without entropy =      -13.88836880  energy(sigma->0) =      -13.89474263
  exchange ACFDT corr.  =        -0.00955474  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7286
    SETDIJ:  cpu time      1.2368: real time      1.2418
    TRIAL :  cpu time    274.8797: real time    277.1433
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2026: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time    277.0455: real time    279.3216

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1104052E-04  (-0.4304326E-04)
 number of electron      15.0000000 magnetization      -0.0000043
 augmentation part       -0.0026855 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.73797878
  -Hartree energ DENC   =      -689.03723105
  -exchange      EXHF   =        33.20681253
  -V(xc)+E(xc)   XCENC  =       -83.56596818
  PAW double counting   =    103037.97012815  -102937.01456274
  entropy T*S    EENTRO =        -0.00956541
  eigenvalues    EBANDS =       -34.76692157
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89794059 eV

  energy without entropy =      -13.88837518  energy(sigma->0) =      -13.89475212
  exchange ACFDT corr.  =        -0.00958298  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7287
    SETDIJ:  cpu time      1.2369: real time      1.2418
    TRIAL :  cpu time    274.8925: real time    277.1428
    CORREC:  cpu time      0.0029: real time      0.0030
    EDDIAG:  cpu time    274.8933: real time    277.1221
    CHARGE:  cpu time      0.2029: real time      0.2045
    --------------------------------------------
      LOOP:  cpu time    551.9525: real time    556.4435

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8903007E-05  (-0.7135909E-05)
 number of electron      15.0000000 magnetization      -0.0000042
 augmentation part       -0.0026859 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.73797878
  -Hartree energ DENC   =      -689.12840297
  -exchange      EXHF   =        33.20690788
  -V(xc)+E(xc)   XCENC  =       -83.56589266
  PAW double counting   =    103039.71698207  -102938.76140460
  entropy T*S    EENTRO =        -0.00955473
  eigenvalues    EBANDS =       -34.67603164
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89794949 eV

  energy without entropy =      -13.88839476  energy(sigma->0) =      -13.89476458
  exchange ACFDT corr.  =        -0.00958968  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9613


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7636       2 -69.7956       3 -69.8591       4 -69.7652       5 -69.7415
 
 
 
 E-fermi :   3.2820     XC(G=0):  -5.1231     alpha+bet : -8.9779

 Fermi energy:         3.2819753005

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8514      1.00000
      2      -9.9456      1.00000
      3      -8.5690      1.00000
      4      -6.7030      1.00000
      5      -4.3320      1.00000
      6      -1.5509      1.00000
      7       1.6110      1.00000
      8       4.6161     -0.00000
      9       5.3750     -0.00000
     10       7.9100     -0.00000
     11       7.9741     -0.00000
     12      11.8841      0.00000
     13      12.1742      0.00000
     14      16.1066      0.00000
     15      16.1331      0.00000
     16      16.2090      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5509      1.00000
      2      -9.6448      1.00000
      3      -8.2669      1.00000
      4      -6.3983      1.00000
      5      -4.0205      1.00000
      6      -1.2467      1.00000
      7       1.9199      1.00000
      8       4.8797     -0.00000
      9       5.6263     -0.00000
     10       8.1514     -0.00000
     11       8.2114     -0.00000
     12      12.0269      0.00000
     13      12.2817      0.00000
     14      12.5097      0.00000
     15      13.2696      0.00000
     16      14.0749      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5509      1.00000
      2      -9.6448      1.00000
      3      -8.2669      1.00000
      4      -6.3983      1.00000
      5      -4.0205      1.00000
      6      -1.2467      1.00000
      7       1.9199      1.00000
      8       4.8797     -0.00000
      9       5.6263     -0.00000
     10       8.1514     -0.00000
     11       8.2114     -0.00000
     12      12.0269      0.00000
     13      12.2817      0.00000
     14      12.5097      0.00000
     15      13.2697      0.00000
     16      14.0548      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5509      1.00000
      2      -9.6448      1.00000
      3      -8.2669      1.00000
      4      -6.3983      1.00000
      5      -4.0205      1.00000
      6      -1.2467      1.00000
      7       1.9199      1.00000
      8       4.8797     -0.00000
      9       5.6263     -0.00000
     10       8.1514     -0.00000
     11       8.2114     -0.00000
     12      12.0269      0.00000
     13      12.2817      0.00000
     14      12.5097      0.00000
     15      13.2696      0.00000
     16      14.0888      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6491      1.00000
      2      -8.7420      1.00000
      3      -7.3603      1.00000
      4      -5.4846      1.00000
      5      -3.0892      1.00000
      6      -0.3379      1.00000
      7       2.8127      1.00213
      8       5.6210     -0.00000
      9       6.3645     -0.00000
     10       8.0318     -0.00000
     11       8.7714      0.00000
     12       8.9000      0.00000
     13       9.3355      0.00000
     14      10.0892      0.00000
     15      11.6057      0.00000
     16      12.4381      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6491      1.00000
      2      -8.7420      1.00000
      3      -7.3603      1.00000
      4      -5.4846      1.00000
      5      -3.0892      1.00000
      6      -0.3379      1.00000
      7       2.8127      1.00213
      8       5.6210     -0.00000
      9       6.3645     -0.00000
     10       8.0318     -0.00000
     11       8.7714      0.00000
     12       8.9000      0.00000
     13       9.3355      0.00000
     14      10.0892      0.00000
     15      11.6057      0.00000
     16      12.5976      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6491      1.00000
      2      -8.7420      1.00000
      3      -7.3603      1.00000
      4      -5.4846      1.00000
      5      -3.0892      1.00000
      6      -0.3379      1.00000
      7       2.8127      1.00213
      8       5.6210     -0.00000
      9       6.3645     -0.00000
     10       8.0318     -0.00000
     11       8.7714      0.00000
     12       8.9000      0.00000
     13       9.3355      0.00000
     14      10.0892      0.00000
     15      11.6058      0.00000
     16      12.6929      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1440      1.00000
      2      -7.2352      1.00000
      3      -5.8480      1.00000
      4      -3.9643      1.00000
      5      -1.5571      1.00000
      6       1.1289      1.00000
      7       3.5877     -0.02809
      8       4.4377     -0.00000
      9       5.0346     -0.00000
     10       6.0989     -0.00000
     11       7.0814     -0.00000
     12       7.6536     -0.00000
     13       7.8519     -0.00000
     14       9.7527      0.00000
     15      10.1231      0.00000
     16      10.3590      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1440      1.00000
      2      -7.2352      1.00000
      3      -5.8480      1.00000
      4      -3.9643      1.00000
      5      -1.5571      1.00000
      6       1.1289      1.00000
      7       3.5877     -0.02809
      8       4.4377     -0.00000
      9       5.0346     -0.00000
     10       6.0989     -0.00000
     11       7.0814     -0.00000
     12       7.6536     -0.00000
     13       7.8519     -0.00000
     14       9.7527      0.00000
     15      10.1231      0.00000
     16      10.3590      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1440      1.00000
      2      -7.2352      1.00000
      3      -5.8480      1.00000
      4      -3.9643      1.00000
      5      -1.5571      1.00000
      6       1.1289      1.00000
      7       3.5877     -0.02809
      8       4.4377     -0.00000
      9       5.0346     -0.00000
     10       6.0989     -0.00000
     11       7.0814     -0.00000
     12       7.6536     -0.00000
     13       7.8519     -0.00000
     14       9.7527      0.00000
     15      10.1231      0.00000
     16      10.3590      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0297      1.00000
      2      -5.1205      1.00000
      3      -3.7319      1.00000
      4      -1.8664      1.00000
      5      -0.0902      1.00000
      6       0.3629      1.00000
      7       1.2215      1.00000
      8       2.4792      1.00000
      9       3.4043      0.08200
     10       4.2356     -0.00000
     11       6.2286     -0.00000
     12       6.5664     -0.00000
     13       8.6008     -0.00000
     14       9.0271      0.00000
     15       9.3852      0.00000
     16      10.5837      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0297      1.00000
      2      -5.1205      1.00000
      3      -3.7319      1.00000
      4      -1.8664      1.00000
      5      -0.0902      1.00000
      6       0.3629      1.00000
      7       1.2215      1.00000
      8       2.4792      1.00000
      9       3.4043      0.08200
     10       4.2356     -0.00000
     11       6.2286     -0.00000
     12       6.5664     -0.00000
     13       8.6008     -0.00000
     14       9.0271      0.00000
     15       9.3852      0.00000
     16      10.5859      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0297      1.00000
      2      -5.1205      1.00000
      3      -3.7319      1.00000
      4      -1.8664      1.00000
      5      -0.0902      1.00000
      6       0.3629      1.00000
      7       1.2215      1.00000
      8       2.4792      1.00000
      9       3.4043      0.08200
     10       4.2356     -0.00000
     11       6.2286     -0.00000
     12       6.5664     -0.00000
     13       8.6008     -0.00000
     14       9.0271      0.00000
     15       9.3852      0.00000
     16      10.5654      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3207      1.00000
      2      -3.2868      1.00000
      3      -2.4196      1.00000
      4      -2.3985      1.00000
      5      -1.2680      1.00000
      6      -0.8647      1.00000
      7       0.6818      1.00000
      8       1.3892      1.00000
      9       3.3853      0.12504
     10       3.4965     -0.02946
     11       5.7125     -0.00000
     12       6.0404     -0.00000
     13       8.3776     -0.00000
     14       8.8601      0.00000
     15      10.4032      0.00000
     16      10.5826      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3207      1.00000
      2      -3.2868      1.00000
      3      -2.4196      1.00000
      4      -2.3985      1.00000
      5      -1.2680      1.00000
      6      -0.8647      1.00000
      7       0.6818      1.00000
      8       1.3892      1.00000
      9       3.3853      0.12504
     10       3.4965     -0.02946
     11       5.7125     -0.00000
     12       6.0404     -0.00000
     13       8.3776     -0.00000
     14       8.8601      0.00000
     15      10.3030      0.00000
     16      10.5647      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3207      1.00000
      2      -3.2868      1.00000
      3      -2.4196      1.00000
      4      -2.3985      1.00000
      5      -1.2680      1.00000
      6      -0.8647      1.00000
      7       0.6818      1.00000
      8       1.3892      1.00000
      9       3.3853      0.12503
     10       3.4965     -0.02946
     11       5.7125     -0.00000
     12       6.0404     -0.00000
     13       8.3776     -0.00000
     14       8.8601      0.00000
     15      10.3038      0.00000
     16      10.5660      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9498      1.00000
      2      -9.0430      1.00000
      3      -7.6626      1.00000
      4      -5.7891      1.00000
      5      -3.3991      1.00000
      6      -0.6399      1.00000
      7       2.5226      1.00000
      8       5.3914     -0.00000
      9       6.1243     -0.00000
     10       8.6013     -0.00000
     11       8.6237     -0.00000
     12      10.5186      0.00000
     13      10.5658      0.00000
     14      11.0556      0.00000
     15      11.2059      0.00000
     16      12.0664      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9498      1.00000
      2      -9.0430      1.00000
      3      -7.6626      1.00000
      4      -5.7891      1.00000
      5      -3.3991      1.00000
      6      -0.6399      1.00000
      7       2.5226      1.00000
      8       5.3914     -0.00000
      9       6.1243     -0.00000
     10       8.6013     -0.00000
     11       8.6237     -0.00000
     12      10.5186      0.00000
     13      10.5658      0.00000
     14      11.0556      0.00000
     15      11.2057      0.00000
     16      12.0818      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9498      1.00000
      2      -9.0430      1.00000
      3      -7.6626      1.00000
      4      -5.7891      1.00000
      5      -3.3991      1.00000
      6      -0.6399      1.00000
      7       2.5226      1.00000
      8       5.3914     -0.00000
      9       6.1243     -0.00000
     10       8.6013     -0.00000
     11       8.6237     -0.00000
     12      10.5186      0.00000
     13      10.5658      0.00000
     14      11.0556      0.00000
     15      11.2058      0.00000
     16      12.0681      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7463      1.00000
      2      -7.8382      1.00000
      3      -6.4532      1.00000
      4      -4.5717      1.00000
      5      -2.1652      1.00000
      6       0.5583      1.00000
      7       3.6300     -0.01738
      8       5.8728     -0.00000
      9       6.7075     -0.00000
     10       7.0697     -0.00000
     11       7.2017     -0.00000
     12       8.2425     -0.00000
     13       8.8269      0.00000
     14       9.4105      0.00000
     15       9.7868      0.00000
     16       9.9741      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7463      1.00000
      2      -7.8382      1.00000
      3      -6.4532      1.00000
      4      -4.5717      1.00000
      5      -2.1652      1.00000
      6       0.5583      1.00000
      7       3.6300     -0.01738
      8       5.8728     -0.00000
      9       6.7075     -0.00000
     10       7.0697     -0.00000
     11       7.2017     -0.00000
     12       8.2425     -0.00000
     13       8.8269      0.00000
     14       9.4096      0.00000
     15       9.7829      0.00000
     16       9.9726      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7463      1.00000
      2      -7.8382      1.00000
      3      -6.4532      1.00000
      4      -4.5717      1.00000
      5      -2.1652      1.00000
      6       0.5583      1.00000
      7       3.6300     -0.01738
      8       5.8728     -0.00000
      9       6.7075     -0.00000
     10       7.0697     -0.00000
     11       7.2017     -0.00000
     12       8.2425     -0.00000
     13       8.8269      0.00000
     14       9.4119      0.00000
     15       9.7866      0.00000
     16       9.9631      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7463      1.00000
      2      -7.8382      1.00000
      3      -6.4532      1.00000
      4      -4.5717      1.00000
      5      -2.1652      1.00000
      6       0.5583      1.00000
      7       3.6300     -0.01738
      8       5.8728     -0.00000
      9       6.7075     -0.00000
     10       7.0696     -0.00000
     11       7.2017     -0.00000
     12       8.2425     -0.00000
     13       8.8268      0.00000
     14       9.4088      0.00000
     15       9.7843      0.00000
     16       9.9691      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7463      1.00000
      2      -7.8382      1.00000
      3      -6.4532      1.00000
      4      -4.5717      1.00000
      5      -2.1652      1.00000
      6       0.5583      1.00000
      7       3.6300     -0.01738
      8       5.8728     -0.00000
      9       6.7075     -0.00000
     10       7.0697     -0.00000
     11       7.2017     -0.00000
     12       8.2425     -0.00000
     13       8.8268      0.00000
     14       9.4085      0.00000
     15       9.7885      0.00000
     16       9.9632      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7463      1.00000
      2      -7.8382      1.00000
      3      -6.4532      1.00000
      4      -4.5717      1.00000
      5      -2.1652      1.00000
      6       0.5583      1.00000
      7       3.6300     -0.01738
      8       5.8728     -0.00000
      9       6.7075     -0.00000
     10       7.0697     -0.00000
     11       7.2017     -0.00000
     12       8.2424     -0.00000
     13       8.8268      0.00000
     14       9.4085      0.00000
     15       9.7842      0.00000
     16       9.9308      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9362      1.00000
      2      -6.0269      1.00000
      3      -4.6377      1.00000
      4      -2.7548      1.00000
      5      -0.3774      1.00000
      6       1.8408      1.00000
      7       2.4765      1.00000
      8       3.2457      0.66517
      9       4.4473     -0.00000
     10       5.4880     -0.00000
     11       6.1522     -0.00000
     12       7.4942     -0.00000
     13       8.0965     -0.00000
     14       8.3961     -0.00000
     15       8.6975     -0.00000
     16       8.9301      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9362      1.00000
      2      -6.0269      1.00000
      3      -4.6377      1.00000
      4      -2.7548      1.00000
      5      -0.3774      1.00000
      6       1.8408      1.00000
      7       2.4765      1.00000
      8       3.2457      0.66517
      9       4.4473     -0.00000
     10       5.4880     -0.00000
     11       6.1522     -0.00000
     12       7.4942     -0.00000
     13       8.0965     -0.00000
     14       8.3961     -0.00000
     15       8.6975     -0.00000
     16       8.9301      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9362      1.00000
      2      -6.0269      1.00000
      3      -4.6377      1.00000
      4      -2.7548      1.00000
      5      -0.3774      1.00000
      6       1.8408      1.00000
      7       2.4765      1.00000
      8       3.2457      0.66517
      9       4.4473     -0.00000
     10       5.4880     -0.00000
     11       6.1522     -0.00000
     12       7.4942     -0.00000
     13       8.0965     -0.00000
     14       8.3961     -0.00000
     15       8.6975     -0.00000
     16       8.9302      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9362      1.00000
      2      -6.0269      1.00000
      3      -4.6377      1.00000
      4      -2.7548      1.00000
      5      -0.3774      1.00000
      6       1.8408      1.00000
      7       2.4765      1.00000
      8       3.2457      0.66517
      9       4.4473     -0.00000
     10       5.4880     -0.00000
     11       6.1522     -0.00000
     12       7.4942     -0.00000
     13       8.0965     -0.00000
     14       8.3961     -0.00000
     15       8.6975     -0.00000
     16       8.9301      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9362      1.00000
      2      -6.0269      1.00000
      3      -4.6377      1.00000
      4      -2.7548      1.00000
      5      -0.3774      1.00000
      6       1.8408      1.00000
      7       2.4765      1.00000
      8       3.2457      0.66517
      9       4.4473     -0.00000
     10       5.4880     -0.00000
     11       6.1522     -0.00000
     12       7.4942     -0.00000
     13       8.0965     -0.00000
     14       8.3961     -0.00000
     15       8.6975     -0.00000
     16       8.9301      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9362      1.00000
      2      -6.0269      1.00000
      3      -4.6377      1.00000
      4      -2.7548      1.00000
      5      -0.3774      1.00000
      6       1.8408      1.00000
      7       2.4765      1.00000
      8       3.2457      0.66517
      9       4.4473     -0.00000
     10       5.4880     -0.00000
     11       6.1522     -0.00000
     12       7.4942     -0.00000
     13       8.0965     -0.00000
     14       8.3961     -0.00000
     15       8.6975     -0.00000
     16       8.9301      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5129      1.00000
      2      -3.6080      1.00000
      3      -2.2361      1.00000
      4      -1.4942      1.00000
      5      -0.7379      1.00000
      6      -0.3372      1.00000
      7       0.9055      1.00000
      8       2.2955      1.00000
      9       2.8611      1.00519
     10       4.7216     -0.00000
     11       5.0767     -0.00000
     12       6.9415     -0.00000
     13       7.4693     -0.00000
     14       7.7817     -0.00000
     15       8.4321     -0.00000
     16       9.3393      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5129      1.00000
      2      -3.6080      1.00000
      3      -2.2361      1.00000
      4      -1.4942      1.00000
      5      -0.7379      1.00000
      6      -0.3372      1.00000
      7       0.9055      1.00000
      8       2.2955      1.00000
      9       2.8611      1.00519
     10       4.7216     -0.00000
     11       5.0767     -0.00000
     12       6.9415     -0.00000
     13       7.4693     -0.00000
     14       7.7817     -0.00000
     15       8.4321     -0.00000
     16       9.3415      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5129      1.00000
      2      -3.6080      1.00000
      3      -2.2361      1.00000
      4      -1.4942      1.00000
      5      -0.7379      1.00000
      6      -0.3372      1.00000
      7       0.9055      1.00000
      8       2.2955      1.00000
      9       2.8611      1.00519
     10       4.7216     -0.00000
     11       5.0767     -0.00000
     12       6.9415     -0.00000
     13       7.4693     -0.00000
     14       7.7817     -0.00000
     15       8.4321     -0.00000
     16       9.3380      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5129      1.00000
      2      -3.6080      1.00000
      3      -2.2361      1.00000
      4      -1.4942      1.00000
      5      -0.7379      1.00000
      6      -0.3372      1.00000
      7       0.9055      1.00000
      8       2.2955      1.00000
      9       2.8611      1.00519
     10       4.7216     -0.00000
     11       5.0767     -0.00000
     12       6.9415     -0.00000
     13       7.4693     -0.00000
     14       7.7817     -0.00000
     15       8.4321     -0.00000
     16       9.3382      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5129      1.00000
      2      -3.6080      1.00000
      3      -2.2361      1.00000
      4      -1.4942      1.00000
      5      -0.7379      1.00000
      6      -0.3372      1.00000
      7       0.9055      1.00000
      8       2.2955      1.00000
      9       2.8611      1.00519
     10       4.7216     -0.00000
     11       5.0767     -0.00000
     12       6.9415     -0.00000
     13       7.4693     -0.00000
     14       7.7817     -0.00000
     15       8.4321     -0.00000
     16       9.3550      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5129      1.00000
      2      -3.6080      1.00000
      3      -2.2361      1.00000
      4      -1.4942      1.00000
      5      -0.7379      1.00000
      6      -0.3372      1.00000
      7       0.9055      1.00000
      8       2.2955      1.00000
      9       2.8611      1.00519
     10       4.7216     -0.00000
     11       5.0767     -0.00000
     12       6.9415     -0.00000
     13       7.4693     -0.00000
     14       7.7817     -0.00000
     15       8.4321     -0.00000
     16       9.3380      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2376      1.00000
      2      -6.3286      1.00000
      3      -4.9401      1.00000
      4      -3.0550      1.00000
      5      -0.6550      1.00000
      6       1.9794      1.00000
      7       4.2900     -0.00000
      8       4.7162     -0.00000
      9       5.3117     -0.00000
     10       5.5965     -0.00000
     11       6.0971     -0.00000
     12       6.6117     -0.00000
     13       7.1387     -0.00000
     14       7.8367     -0.00000
     15       8.3999     -0.00000
     16       8.6965     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2376      1.00000
      2      -6.3286      1.00000
      3      -4.9401      1.00000
      4      -3.0550      1.00000
      5      -0.6550      1.00000
      6       1.9794      1.00000
      7       4.2900     -0.00000
      8       4.7162     -0.00000
      9       5.3117     -0.00000
     10       5.5965     -0.00000
     11       6.0971     -0.00000
     12       6.6117     -0.00000
     13       7.1388     -0.00000
     14       7.8368     -0.00000
     15       8.3999     -0.00000
     16       8.7353     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2376      1.00000
      2      -6.3286      1.00000
      3      -4.9401      1.00000
      4      -3.0550      1.00000
      5      -0.6550      1.00000
      6       1.9794      1.00000
      7       4.2900     -0.00000
      8       4.7162     -0.00000
      9       5.3117     -0.00000
     10       5.5965     -0.00000
     11       6.0971     -0.00000
     12       6.6117     -0.00000
     13       7.1387     -0.00000
     14       7.8366     -0.00000
     15       8.4002     -0.00000
     16       8.6917     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1160      1.00000
      2      -4.2094      1.00000
      3      -2.8272      1.00000
      4      -0.9728      1.00000
      5       0.8041      1.00000
      6       1.2296      1.00000
      7       2.0733      1.00000
      8       3.2486      0.65477
      9       3.7388     -0.00330
     10       4.2850     -0.00000
     11       4.7245     -0.00000
     12       5.1851     -0.00000
     13       6.2456     -0.00000
     14       7.2507     -0.00000
     15       7.5875     -0.00000
     16       7.9895     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1160      1.00000
      2      -4.2094      1.00000
      3      -2.8272      1.00000
      4      -0.9728      1.00000
      5       0.8041      1.00000
      6       1.2296      1.00000
      7       2.0733      1.00000
      8       3.2486      0.65477
      9       3.7388     -0.00330
     10       4.2850     -0.00000
     11       4.7245     -0.00000
     12       5.1851     -0.00000
     13       6.2456     -0.00000
     14       7.2507     -0.00000
     15       7.5875     -0.00000
     16       7.9895     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1160      1.00000
      2      -4.2094      1.00000
      3      -2.8272      1.00000
      4      -0.9728      1.00000
      5       0.8041      1.00000
      6       1.2296      1.00000
      7       2.0733      1.00000
      8       3.2486      0.65476
      9       3.7388     -0.00330
     10       4.2850     -0.00000
     11       4.7245     -0.00000
     12       5.1851     -0.00000
     13       6.2456     -0.00000
     14       7.2507     -0.00000
     15       7.5875     -0.00000
     16       7.9895     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1160      1.00000
      2      -4.2094      1.00000
      3      -2.8272      1.00000
      4      -0.9728      1.00000
      5       0.8041      1.00000
      6       1.2296      1.00000
      7       2.0733      1.00000
      8       3.2486      0.65476
      9       3.7388     -0.00330
     10       4.2850     -0.00000
     11       4.7245     -0.00000
     12       5.1851     -0.00000
     13       6.2456     -0.00000
     14       7.2507     -0.00000
     15       7.5875     -0.00000
     16       7.9895     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1160      1.00000
      2      -4.2094      1.00000
      3      -2.8272      1.00000
      4      -0.9728      1.00000
      5       0.8041      1.00000
      6       1.2296      1.00000
      7       2.0733      1.00000
      8       3.2486      0.65476
      9       3.7388     -0.00330
     10       4.2850     -0.00000
     11       4.7245     -0.00000
     12       5.1851     -0.00000
     13       6.2456     -0.00000
     14       7.2507     -0.00000
     15       7.5875     -0.00000
     16       7.9895     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1160      1.00000
      2      -4.2094      1.00000
      3      -2.8272      1.00000
      4      -0.9728      1.00000
      5       0.8041      1.00000
      6       1.2296      1.00000
      7       2.0733      1.00000
      8       3.2486      0.65477
      9       3.7388     -0.00330
     10       4.2850     -0.00000
     11       4.7245     -0.00000
     12       5.1851     -0.00000
     13       6.2456     -0.00000
     14       7.2507     -0.00000
     15       7.5875     -0.00000
     16       7.9895     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4038      1.00000
      2      -2.3659      1.00000
      3      -1.5042      1.00000
      4      -1.4949      1.00000
      5      -0.3843      1.00000
      6       0.0184      1.00000
      7       1.5416      1.00000
      8       2.2265      1.00000
      9       3.3936      0.12715
     10       3.6974     -0.00657
     11       4.4183     -0.00000
     12       5.1254     -0.00000
     13       6.0915     -0.00000
     14       6.6834     -0.00000
     15       6.9386     -0.00000
     16       7.6816     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4038      1.00000
      2      -2.3659      1.00000
      3      -1.5042      1.00000
      4      -1.4949      1.00000
      5      -0.3843      1.00000
      6       0.0184      1.00000
      7       1.5416      1.00000
      8       2.2265      1.00000
      9       3.3936      0.12716
     10       3.6974     -0.00657
     11       4.4183     -0.00000
     12       5.1254     -0.00000
     13       6.0915     -0.00000
     14       6.6834     -0.00000
     15       6.9386     -0.00000
     16       7.6816     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4038      1.00000
      2      -2.3659      1.00000
      3      -1.5042      1.00000
      4      -1.4949      1.00000
      5      -0.3843      1.00000
      6       0.0184      1.00000
      7       1.5416      1.00000
      8       2.2265      1.00000
      9       3.3936      0.12715
     10       3.6974     -0.00657
     11       4.4183     -0.00000
     12       5.1254     -0.00000
     13       6.0915     -0.00000
     14       6.6834     -0.00000
     15       6.9386     -0.00000
     16       7.6816     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6815      1.00000
      2      -1.7915      1.00000
      3      -0.4635      1.00000
      4       0.2959      1.00000
      5       0.3461      1.00000
      6       0.9452      1.00000
      7       1.1339      1.00000
      8       1.4255      1.00000
      9       2.5485      1.00000
     10       2.5868      1.00000
     11       4.4218     -0.00000
     12       4.4663     -0.00000
     13       5.0841     -0.00000
     14       6.4674     -0.00000
     15       6.9631     -0.00000
     16       6.9897     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.6815      1.00000
      2      -1.7915      1.00000
      3      -0.4635      1.00000
      4       0.2959      1.00000
      5       0.3461      1.00000
      6       0.9452      1.00000
      7       1.1339      1.00000
      8       1.4255      1.00000
      9       2.5485      1.00000
     10       2.5868      1.00000
     11       4.4218     -0.00000
     12       4.4663     -0.00000
     13       5.0841     -0.00000
     14       6.4674     -0.00000
     15       6.9631     -0.00000
     16       6.9897     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6815      1.00000
      2      -1.7915      1.00000
      3      -0.4635      1.00000
      4       0.2959      1.00000
      5       0.3461      1.00000
      6       0.9452      1.00000
      7       1.1339      1.00000
      8       1.4255      1.00000
      9       2.5485      1.00000
     10       2.5868      1.00000
     11       4.4218     -0.00000
     12       4.4663     -0.00000
     13       5.0841     -0.00000
     14       6.4674     -0.00000
     15       6.9631     -0.00000
     16       6.9897     -0.00000
 Fermi energy:         3.2819753005

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8514      1.00000
      2      -9.9456      1.00000
      3      -8.5690      1.00000
      4      -6.7030      1.00000
      5      -4.3320      1.00000
      6      -1.5509      1.00000
      7       1.6110      1.00000
      8       4.6161     -0.00000
      9       5.3749     -0.00000
     10       7.9100     -0.00000
     11       7.9740     -0.00000
     12      11.8841      0.00000
     13      12.1742      0.00000
     14      16.1091      0.00000
     15      16.1237      0.00000
     16      16.3391      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5509      1.00000
      2      -9.6448      1.00000
      3      -8.2669      1.00000
      4      -6.3983      1.00000
      5      -4.0205      1.00000
      6      -1.2467      1.00000
      7       1.9199      1.00000
      8       4.8797     -0.00000
      9       5.6263     -0.00000
     10       8.1514     -0.00000
     11       8.2114     -0.00000
     12      12.0269      0.00000
     13      12.2817      0.00000
     14      12.5097      0.00000
     15      13.2696      0.00000
     16      14.1707      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5509      1.00000
      2      -9.6448      1.00000
      3      -8.2669      1.00000
      4      -6.3983      1.00000
      5      -4.0205      1.00000
      6      -1.2467      1.00000
      7       1.9199      1.00000
      8       4.8797     -0.00000
      9       5.6263     -0.00000
     10       8.1514     -0.00000
     11       8.2114     -0.00000
     12      12.0269      0.00000
     13      12.2817      0.00000
     14      12.5097      0.00000
     15      13.2695      0.00000
     16      14.0544      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5509      1.00000
      2      -9.6448      1.00000
      3      -8.2669      1.00000
      4      -6.3983      1.00000
      5      -4.0205      1.00000
      6      -1.2467      1.00000
      7       1.9199      1.00000
      8       4.8797     -0.00000
      9       5.6263     -0.00000
     10       8.1514     -0.00000
     11       8.2114     -0.00000
     12      12.0269      0.00000
     13      12.2817      0.00000
     14      12.5097      0.00000
     15      13.2696      0.00000
     16      14.1339      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6491      1.00000
      2      -8.7420      1.00000
      3      -7.3603      1.00000
      4      -5.4846      1.00000
      5      -3.0892      1.00000
      6      -0.3379      1.00000
      7       2.8127      1.00213
      8       5.6210     -0.00000
      9       6.3645     -0.00000
     10       8.0318     -0.00000
     11       8.7714      0.00000
     12       8.9000      0.00000
     13       9.3355      0.00000
     14      10.0892      0.00000
     15      11.6061      0.00000
     16      12.4586      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6491      1.00000
      2      -8.7420      1.00000
      3      -7.3603      1.00000
      4      -5.4846      1.00000
      5      -3.0892      1.00000
      6      -0.3379      1.00000
      7       2.8127      1.00213
      8       5.6210     -0.00000
      9       6.3645     -0.00000
     10       8.0318     -0.00000
     11       8.7714      0.00000
     12       8.9000      0.00000
     13       9.3355      0.00000
     14      10.0892      0.00000
     15      11.6057      0.00000
     16      12.6908      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6491      1.00000
      2      -8.7420      1.00000
      3      -7.3603      1.00000
      4      -5.4846      1.00000
      5      -3.0892      1.00000
      6      -0.3379      1.00000
      7       2.8127      1.00213
      8       5.6210     -0.00000
      9       6.3645     -0.00000
     10       8.0318     -0.00000
     11       8.7714      0.00000
     12       8.9000      0.00000
     13       9.3355      0.00000
     14      10.0892      0.00000
     15      11.6057      0.00000
     16      12.4301      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1440      1.00000
      2      -7.2352      1.00000
      3      -5.8480      1.00000
      4      -3.9643      1.00000
      5      -1.5571      1.00000
      6       1.1289      1.00000
      7       3.5877     -0.02809
      8       4.4377     -0.00000
      9       5.0346     -0.00000
     10       6.0989     -0.00000
     11       7.0814     -0.00000
     12       7.6536     -0.00000
     13       7.8519     -0.00000
     14       9.7527      0.00000
     15      10.1231      0.00000
     16      10.3590      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1440      1.00000
      2      -7.2352      1.00000
      3      -5.8480      1.00000
      4      -3.9643      1.00000
      5      -1.5571      1.00000
      6       1.1289      1.00000
      7       3.5877     -0.02809
      8       4.4377     -0.00000
      9       5.0346     -0.00000
     10       6.0989     -0.00000
     11       7.0814     -0.00000
     12       7.6536     -0.00000
     13       7.8519     -0.00000
     14       9.7527      0.00000
     15      10.1231      0.00000
     16      10.3589      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1440      1.00000
      2      -7.2352      1.00000
      3      -5.8480      1.00000
      4      -3.9643      1.00000
      5      -1.5571      1.00000
      6       1.1289      1.00000
      7       3.5877     -0.02809
      8       4.4377     -0.00000
      9       5.0346     -0.00000
     10       6.0989     -0.00000
     11       7.0814     -0.00000
     12       7.6536     -0.00000
     13       7.8519     -0.00000
     14       9.7527      0.00000
     15      10.1231      0.00000
     16      10.3589      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0297      1.00000
      2      -5.1205      1.00000
      3      -3.7319      1.00000
      4      -1.8664      1.00000
      5      -0.0902      1.00000
      6       0.3629      1.00000
      7       1.2215      1.00000
      8       2.4792      1.00000
      9       3.4043      0.08200
     10       4.2356     -0.00000
     11       6.2286     -0.00000
     12       6.5664     -0.00000
     13       8.6008     -0.00000
     14       9.0271      0.00000
     15       9.3852      0.00000
     16      10.5481      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0297      1.00000
      2      -5.1205      1.00000
      3      -3.7319      1.00000
      4      -1.8664      1.00000
      5      -0.0902      1.00000
      6       0.3629      1.00000
      7       1.2215      1.00000
      8       2.4792      1.00000
      9       3.4043      0.08200
     10       4.2356     -0.00000
     11       6.2286     -0.00000
     12       6.5664     -0.00000
     13       8.6008     -0.00000
     14       9.0271      0.00000
     15       9.3852      0.00000
     16      10.5667      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0297      1.00000
      2      -5.1205      1.00000
      3      -3.7319      1.00000
      4      -1.8664      1.00000
      5      -0.0902      1.00000
      6       0.3629      1.00000
      7       1.2215      1.00000
      8       2.4792      1.00000
      9       3.4043      0.08200
     10       4.2356     -0.00000
     11       6.2286     -0.00000
     12       6.5664     -0.00000
     13       8.6008     -0.00000
     14       9.0271      0.00000
     15       9.3852      0.00000
     16      10.5417      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3207      1.00000
      2      -3.2868      1.00000
      3      -2.4196      1.00000
      4      -2.3985      1.00000
      5      -1.2680      1.00000
      6      -0.8647      1.00000
      7       0.6818      1.00000
      8       1.3892      1.00000
      9       3.3853      0.12504
     10       3.4965     -0.02946
     11       5.7125     -0.00000
     12       6.0404     -0.00000
     13       8.3776     -0.00000
     14       8.8601      0.00000
     15      10.3062      0.00000
     16      10.5770      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3207      1.00000
      2      -3.2868      1.00000
      3      -2.4196      1.00000
      4      -2.3985      1.00000
      5      -1.2680      1.00000
      6      -0.8647      1.00000
      7       0.6818      1.00000
      8       1.3892      1.00000
      9       3.3853      0.12504
     10       3.4965     -0.02946
     11       5.7125     -0.00000
     12       6.0404     -0.00000
     13       8.3776     -0.00000
     14       8.8600      0.00000
     15      10.3030      0.00000
     16      10.5647      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3207      1.00000
      2      -3.2868      1.00000
      3      -2.4196      1.00000
      4      -2.3985      1.00000
      5      -1.2680      1.00000
      6      -0.8647      1.00000
      7       0.6818      1.00000
      8       1.3892      1.00000
      9       3.3853      0.12504
     10       3.4965     -0.02946
     11       5.7125     -0.00000
     12       6.0404     -0.00000
     13       8.3776     -0.00000
     14       8.8601      0.00000
     15      10.3034      0.00000
     16      10.5647      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9498      1.00000
      2      -9.0430      1.00000
      3      -7.6626      1.00000
      4      -5.7891      1.00000
      5      -3.3991      1.00000
      6      -0.6399      1.00000
      7       2.5226      1.00000
      8       5.3914     -0.00000
      9       6.1243     -0.00000
     10       8.6013     -0.00000
     11       8.6237     -0.00000
     12      10.5186      0.00000
     13      10.5658      0.00000
     14      11.0556      0.00000
     15      11.2057      0.00000
     16      12.0687      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9498      1.00000
      2      -9.0430      1.00000
      3      -7.6626      1.00000
      4      -5.7891      1.00000
      5      -3.3991      1.00000
      6      -0.6399      1.00000
      7       2.5226      1.00000
      8       5.3914     -0.00000
      9       6.1243     -0.00000
     10       8.6013     -0.00000
     11       8.6237     -0.00000
     12      10.5186      0.00000
     13      10.5658      0.00000
     14      11.0556      0.00000
     15      11.2057      0.00000
     16      12.0657      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9498      1.00000
      2      -9.0430      1.00000
      3      -7.6626      1.00000
      4      -5.7891      1.00000
      5      -3.3991      1.00000
      6      -0.6399      1.00000
      7       2.5226      1.00000
      8       5.3914     -0.00000
      9       6.1243     -0.00000
     10       8.6013     -0.00000
     11       8.6237     -0.00000
     12      10.5186      0.00000
     13      10.5658      0.00000
     14      11.0556      0.00000
     15      11.2057      0.00000
     16      12.0808      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7463      1.00000
      2      -7.8382      1.00000
      3      -6.4532      1.00000
      4      -4.5717      1.00000
      5      -2.1652      1.00000
      6       0.5583      1.00000
      7       3.6300     -0.01738
      8       5.8728     -0.00000
      9       6.7075     -0.00000
     10       7.0696     -0.00000
     11       7.2017     -0.00000
     12       8.2424     -0.00000
     13       8.8268      0.00000
     14       9.4085      0.00000
     15       9.7851      0.00000
     16       9.9627      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7463      1.00000
      2      -7.8382      1.00000
      3      -6.4532      1.00000
      4      -4.5717      1.00000
      5      -2.1652      1.00000
      6       0.5583      1.00000
      7       3.6300     -0.01738
      8       5.8728     -0.00000
      9       6.7075     -0.00000
     10       7.0696     -0.00000
     11       7.2017     -0.00000
     12       8.2424     -0.00000
     13       8.8268      0.00000
     14       9.4086      0.00000
     15       9.7872      0.00000
     16       9.9631      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7463      1.00000
      2      -7.8382      1.00000
      3      -6.4532      1.00000
      4      -4.5717      1.00000
      5      -2.1652      1.00000
      6       0.5583      1.00000
      7       3.6300     -0.01738
      8       5.8728     -0.00000
      9       6.7075     -0.00000
     10       7.0696     -0.00000
     11       7.2017     -0.00000
     12       8.2425     -0.00000
     13       8.8268      0.00000
     14       9.4124      0.00000
     15       9.7871      0.00000
     16       9.9701      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7463      1.00000
      2      -7.8382      1.00000
      3      -6.4532      1.00000
      4      -4.5717      1.00000
      5      -2.1652      1.00000
      6       0.5583      1.00000
      7       3.6300     -0.01738
      8       5.8728     -0.00000
      9       6.7075     -0.00000
     10       7.0696     -0.00000
     11       7.2017     -0.00000
     12       8.2425     -0.00000
     13       8.8270      0.00000
     14       9.4096      0.00000
     15       9.7869      0.00000
     16       9.9738      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7463      1.00000
      2      -7.8382      1.00000
      3      -6.4532      1.00000
      4      -4.5717      1.00000
      5      -2.1652      1.00000
      6       0.5583      1.00000
      7       3.6300     -0.01738
      8       5.8728     -0.00000
      9       6.7075     -0.00000
     10       7.0696     -0.00000
     11       7.2017     -0.00000
     12       8.2425     -0.00000
     13       8.8269      0.00000
     14       9.4085      0.00000
     15       9.7828      0.00000
     16       9.9695      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7463      1.00000
      2      -7.8382      1.00000
      3      -6.4532      1.00000
      4      -4.5717      1.00000
      5      -2.1652      1.00000
      6       0.5583      1.00000
      7       3.6300     -0.01738
      8       5.8728     -0.00000
      9       6.7075     -0.00000
     10       7.0696     -0.00000
     11       7.2017     -0.00000
     12       8.2424     -0.00000
     13       8.8268      0.00000
     14       9.4087      0.00000
     15       9.7904      0.00000
     16       9.9627      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9362      1.00000
      2      -6.0269      1.00000
      3      -4.6377      1.00000
      4      -2.7548      1.00000
      5      -0.3775      1.00000
      6       1.8408      1.00000
      7       2.4765      1.00000
      8       3.2457      0.66518
      9       4.4473     -0.00000
     10       5.4880     -0.00000
     11       6.1522     -0.00000
     12       7.4942     -0.00000
     13       8.0965     -0.00000
     14       8.3961     -0.00000
     15       8.6974     -0.00000
     16       8.9301      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9362      1.00000
      2      -6.0269      1.00000
      3      -4.6377      1.00000
      4      -2.7548      1.00000
      5      -0.3775      1.00000
      6       1.8408      1.00000
      7       2.4765      1.00000
      8       3.2457      0.66518
      9       4.4473     -0.00000
     10       5.4880     -0.00000
     11       6.1522     -0.00000
     12       7.4942     -0.00000
     13       8.0965     -0.00000
     14       8.3961     -0.00000
     15       8.6974     -0.00000
     16       8.9301      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9362      1.00000
      2      -6.0269      1.00000
      3      -4.6377      1.00000
      4      -2.7548      1.00000
      5      -0.3775      1.00000
      6       1.8408      1.00000
      7       2.4765      1.00000
      8       3.2457      0.66518
      9       4.4473     -0.00000
     10       5.4880     -0.00000
     11       6.1522     -0.00000
     12       7.4942     -0.00000
     13       8.0965     -0.00000
     14       8.3961     -0.00000
     15       8.6974     -0.00000
     16       8.9301      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9362      1.00000
      2      -6.0269      1.00000
      3      -4.6377      1.00000
      4      -2.7548      1.00000
      5      -0.3775      1.00000
      6       1.8408      1.00000
      7       2.4765      1.00000
      8       3.2457      0.66518
      9       4.4473     -0.00000
     10       5.4880     -0.00000
     11       6.1522     -0.00000
     12       7.4942     -0.00000
     13       8.0965     -0.00000
     14       8.3961     -0.00000
     15       8.6974     -0.00000
     16       8.9301      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9362      1.00000
      2      -6.0269      1.00000
      3      -4.6377      1.00000
      4      -2.7548      1.00000
      5      -0.3775      1.00000
      6       1.8408      1.00000
      7       2.4765      1.00000
      8       3.2457      0.66518
      9       4.4473     -0.00000
     10       5.4880     -0.00000
     11       6.1522     -0.00000
     12       7.4942     -0.00000
     13       8.0965     -0.00000
     14       8.3961     -0.00000
     15       8.6975     -0.00000
     16       8.9301      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9362      1.00000
      2      -6.0269      1.00000
      3      -4.6377      1.00000
      4      -2.7548      1.00000
      5      -0.3775      1.00000
      6       1.8408      1.00000
      7       2.4765      1.00000
      8       3.2457      0.66518
      9       4.4473     -0.00000
     10       5.4880     -0.00000
     11       6.1522     -0.00000
     12       7.4942     -0.00000
     13       8.0965     -0.00000
     14       8.3961     -0.00000
     15       8.6975     -0.00000
     16       8.9301      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5129      1.00000
      2      -3.6080      1.00000
      3      -2.2361      1.00000
      4      -1.4942      1.00000
      5      -0.7379      1.00000
      6      -0.3372      1.00000
      7       0.9055      1.00000
      8       2.2955      1.00000
      9       2.8611      1.00519
     10       4.7216     -0.00000
     11       5.0767     -0.00000
     12       6.9415     -0.00000
     13       7.4693     -0.00000
     14       7.7817     -0.00000
     15       8.4321     -0.00000
     16       9.3391      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5129      1.00000
      2      -3.6080      1.00000
      3      -2.2361      1.00000
      4      -1.4942      1.00000
      5      -0.7379      1.00000
      6      -0.3372      1.00000
      7       0.9055      1.00000
      8       2.2955      1.00000
      9       2.8611      1.00519
     10       4.7216     -0.00000
     11       5.0767     -0.00000
     12       6.9415     -0.00000
     13       7.4693     -0.00000
     14       7.7817     -0.00000
     15       8.4321     -0.00000
     16       9.3429      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5129      1.00000
      2      -3.6080      1.00000
      3      -2.2361      1.00000
      4      -1.4942      1.00000
      5      -0.7379      1.00000
      6      -0.3372      1.00000
      7       0.9055      1.00000
      8       2.2955      1.00000
      9       2.8611      1.00519
     10       4.7216     -0.00000
     11       5.0767     -0.00000
     12       6.9415     -0.00000
     13       7.4693     -0.00000
     14       7.7817     -0.00000
     15       8.4320     -0.00000
     16       9.3434      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5129      1.00000
      2      -3.6080      1.00000
      3      -2.2361      1.00000
      4      -1.4942      1.00000
      5      -0.7379      1.00000
      6      -0.3372      1.00000
      7       0.9055      1.00000
      8       2.2955      1.00000
      9       2.8611      1.00519
     10       4.7216     -0.00000
     11       5.0767     -0.00000
     12       6.9415     -0.00000
     13       7.4693     -0.00000
     14       7.7817     -0.00000
     15       8.4320     -0.00000
     16       9.3379      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5129      1.00000
      2      -3.6080      1.00000
      3      -2.2361      1.00000
      4      -1.4942      1.00000
      5      -0.7379      1.00000
      6      -0.3372      1.00000
      7       0.9055      1.00000
      8       2.2955      1.00000
      9       2.8611      1.00519
     10       4.7216     -0.00000
     11       5.0767     -0.00000
     12       6.9415     -0.00000
     13       7.4693     -0.00000
     14       7.7817     -0.00000
     15       8.4320     -0.00000
     16       9.3378      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5129      1.00000
      2      -3.6080      1.00000
      3      -2.2361      1.00000
      4      -1.4942      1.00000
      5      -0.7379      1.00000
      6      -0.3372      1.00000
      7       0.9055      1.00000
      8       2.2955      1.00000
      9       2.8611      1.00519
     10       4.7216     -0.00000
     11       5.0767     -0.00000
     12       6.9415     -0.00000
     13       7.4693     -0.00000
     14       7.7817     -0.00000
     15       8.4320     -0.00000
     16       9.3398      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2376      1.00000
      2      -6.3286      1.00000
      3      -4.9401      1.00000
      4      -3.0550      1.00000
      5      -0.6550      1.00000
      6       1.9794      1.00000
      7       4.2900     -0.00000
      8       4.7162     -0.00000
      9       5.3117     -0.00000
     10       5.5965     -0.00000
     11       6.0971     -0.00000
     12       6.6116     -0.00000
     13       7.1387     -0.00000
     14       7.8367     -0.00000
     15       8.4001     -0.00000
     16       8.7270     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2376      1.00000
      2      -6.3286      1.00000
      3      -4.9401      1.00000
      4      -3.0550      1.00000
      5      -0.6550      1.00000
      6       1.9794      1.00000
      7       4.2900     -0.00000
      8       4.7162     -0.00000
      9       5.3117     -0.00000
     10       5.5965     -0.00000
     11       6.0971     -0.00000
     12       6.6116     -0.00000
     13       7.1387     -0.00000
     14       7.8367     -0.00000
     15       8.3998     -0.00000
     16       8.6970     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2376      1.00000
      2      -6.3286      1.00000
      3      -4.9401      1.00000
      4      -3.0550      1.00000
      5      -0.6550      1.00000
      6       1.9794      1.00000
      7       4.2900     -0.00000
      8       4.7162     -0.00000
      9       5.3117     -0.00000
     10       5.5965     -0.00000
     11       6.0971     -0.00000
     12       6.6116     -0.00000
     13       7.1387     -0.00000
     14       7.8367     -0.00000
     15       8.3999     -0.00000
     16       8.7739      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1160      1.00000
      2      -4.2094      1.00000
      3      -2.8272      1.00000
      4      -0.9728      1.00000
      5       0.8040      1.00000
      6       1.2296      1.00000
      7       2.0733      1.00000
      8       3.2486      0.65478
      9       3.7388     -0.00330
     10       4.2850     -0.00000
     11       4.7245     -0.00000
     12       5.1851     -0.00000
     13       6.2456     -0.00000
     14       7.2507     -0.00000
     15       7.5875     -0.00000
     16       7.9895     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1160      1.00000
      2      -4.2094      1.00000
      3      -2.8272      1.00000
      4      -0.9728      1.00000
      5       0.8040      1.00000
      6       1.2296      1.00000
      7       2.0733      1.00000
      8       3.2486      0.65478
      9       3.7388     -0.00330
     10       4.2850     -0.00000
     11       4.7245     -0.00000
     12       5.1851     -0.00000
     13       6.2456     -0.00000
     14       7.2507     -0.00000
     15       7.5875     -0.00000
     16       7.9895     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1160      1.00000
      2      -4.2094      1.00000
      3      -2.8272      1.00000
      4      -0.9728      1.00000
      5       0.8040      1.00000
      6       1.2296      1.00000
      7       2.0733      1.00000
      8       3.2486      0.65478
      9       3.7388     -0.00330
     10       4.2850     -0.00000
     11       4.7245     -0.00000
     12       5.1851     -0.00000
     13       6.2456     -0.00000
     14       7.2507     -0.00000
     15       7.5875     -0.00000
     16       7.9895     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1160      1.00000
      2      -4.2094      1.00000
      3      -2.8272      1.00000
      4      -0.9728      1.00000
      5       0.8040      1.00000
      6       1.2296      1.00000
      7       2.0733      1.00000
      8       3.2486      0.65478
      9       3.7388     -0.00330
     10       4.2850     -0.00000
     11       4.7245     -0.00000
     12       5.1851     -0.00000
     13       6.2456     -0.00000
     14       7.2507     -0.00000
     15       7.5875     -0.00000
     16       7.9895     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1160      1.00000
      2      -4.2094      1.00000
      3      -2.8272      1.00000
      4      -0.9728      1.00000
      5       0.8040      1.00000
      6       1.2296      1.00000
      7       2.0733      1.00000
      8       3.2486      0.65478
      9       3.7388     -0.00330
     10       4.2850     -0.00000
     11       4.7245     -0.00000
     12       5.1851     -0.00000
     13       6.2456     -0.00000
     14       7.2507     -0.00000
     15       7.5875     -0.00000
     16       7.9895     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1160      1.00000
      2      -4.2094      1.00000
      3      -2.8272      1.00000
      4      -0.9728      1.00000
      5       0.8040      1.00000
      6       1.2296      1.00000
      7       2.0733      1.00000
      8       3.2486      0.65478
      9       3.7388     -0.00330
     10       4.2850     -0.00000
     11       4.7245     -0.00000
     12       5.1851     -0.00000
     13       6.2456     -0.00000
     14       7.2507     -0.00000
     15       7.5875     -0.00000
     16       7.9895     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4038      1.00000
      2      -2.3659      1.00000
      3      -1.5042      1.00000
      4      -1.4949      1.00000
      5      -0.3843      1.00000
      6       0.0184      1.00000
      7       1.5416      1.00000
      8       2.2265      1.00000
      9       3.3936      0.12716
     10       3.6974     -0.00657
     11       4.4183     -0.00000
     12       5.1254     -0.00000
     13       6.0915     -0.00000
     14       6.6834     -0.00000
     15       6.9386     -0.00000
     16       7.6816     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4038      1.00000
      2      -2.3659      1.00000
      3      -1.5042      1.00000
      4      -1.4949      1.00000
      5      -0.3843      1.00000
      6       0.0184      1.00000
      7       1.5416      1.00000
      8       2.2265      1.00000
      9       3.3936      0.12716
     10       3.6974     -0.00657
     11       4.4183     -0.00000
     12       5.1254     -0.00000
     13       6.0915     -0.00000
     14       6.6834     -0.00000
     15       6.9386     -0.00000
     16       7.6816     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4038      1.00000
      2      -2.3659      1.00000
      3      -1.5042      1.00000
      4      -1.4949      1.00000
      5      -0.3843      1.00000
      6       0.0184      1.00000
      7       1.5416      1.00000
      8       2.2265      1.00000
      9       3.3936      0.12716
     10       3.6974     -0.00657
     11       4.4183     -0.00000
     12       5.1254     -0.00000
     13       6.0915     -0.00000
     14       6.6834     -0.00000
     15       6.9386     -0.00000
     16       7.6816     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6816      1.00000
      2      -1.7915      1.00000
      3      -0.4635      1.00000
      4       0.2959      1.00000
      5       0.3460      1.00000
      6       0.9452      1.00000
      7       1.1339      1.00000
      8       1.4255      1.00000
      9       2.5485      1.00000
     10       2.5868      1.00000
     11       4.4218     -0.00000
     12       4.4663     -0.00000
     13       5.0841     -0.00000
     14       6.4674     -0.00000
     15       6.9631     -0.00000
     16       6.9897     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.6816      1.00000
      2      -1.7915      1.00000
      3      -0.4635      1.00000
      4       0.2959      1.00000
      5       0.3460      1.00000
      6       0.9452      1.00000
      7       1.1339      1.00000
      8       1.4255      1.00000
      9       2.5485      1.00000
     10       2.5868      1.00000
     11       4.4218     -0.00000
     12       4.4663     -0.00000
     13       5.0841     -0.00000
     14       6.4674     -0.00000
     15       6.9631     -0.00000
     16       6.9897     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6816      1.00000
      2      -1.7915      1.00000
      3      -0.4635      1.00000
      4       0.2959      1.00000
      5       0.3460      1.00000
      6       0.9452      1.00000
      7       1.1339      1.00000
      8       1.4255      1.00000
      9       2.5485      1.00000
     10       2.5868      1.00000
     11       4.4218     -0.00000
     12       4.4663     -0.00000
     13       5.0841     -0.00000
     14       6.4674     -0.00000
     15       6.9631     -0.00000
     16       6.9897     -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
117.625 -62.815  -0.000  -0.053   0.000   0.000  -0.027  -0.000
-62.815  33.546   0.000   0.019  -0.000  -0.000   0.016   0.000
 -0.000   0.000   2.103   0.000  -0.000  -0.326  -0.000   0.000
 -0.053   0.019   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    200.8560: real time    202.2717
    FORNL :  cpu time      0.4540: real time      0.4588
    FORCOR:  cpu time      1.9670: real time      1.9774
    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
 -----------------------------------------------------------------------------------------------
   -.600E-06 -.213E-05 0.182E+03   0.436E-13 0.276E-13 -.181E+03   0.340E-06 0.217E-05 -.128E+01
   0.138E-05 0.538E-06 0.900E+02   -.318E-14 0.218E-14 -.901E+02   -.182E-05 -.758E-06 0.188E+00
   0.371E-05 0.120E-05 -.119E+01   -.133E-12 -.749E-13 0.115E+01   -.409E-05 -.685E-06 0.139E+00
   0.189E-05 -.457E-06 -.907E+02   0.122E-12 0.714E-13 0.908E+02   -.179E-05 0.213E-06 -.118E+00
   -.181E-05 0.174E-06 -.180E+03   -.392E-13 -.232E-13 0.179E+03   0.165E-05 -.139E-06 0.106E+01
 -----------------------------------------------------------------------------------------------
   0.487E-05 -.710E-06 0.289E-01   -.971E-14 0.313E-14 0.000E+00   -.571E-05 0.799E-06 -.309E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000000     -0.125963
      0.00000      0.00000      2.33311        -0.000000     -0.000000      0.053983
      1.42873      0.82488      4.66621        -0.000001      0.000000      0.091214
      2.85746      1.64976      7.02748         0.000001      0.000000     -0.004729
      0.00000      0.00000      9.40630        -0.000000     -0.000000     -0.014505
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000000      0.025813


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89794949 eV

  energy  without entropy=      -13.88839476  energy(sigma->0) =      -13.89476458
 
 d Force =-0.2428153E-05[-0.102E-04, 0.537E-05]  d Energy =-0.3897556E-05 0.147E-05
 d Force = 0.1461044E+00[ 0.146E+00, 0.146E+00]  d Ewald  = 0.1461044E+00-0.106E-09


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


    POTLOK:  cpu time      1.9548: real time      1.9651


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.112E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.4203
 eigenvalue spectrum of G is  1.4969  3.3438


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


    WAVPRE:  cpu time      0.0060: real time      0.1459
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0612: real time      0.0615
    POTLOK:  cpu time      1.9531: real time      1.9644
    EDDIAG:  cpu time    274.9651: real time    277.2015
    CHARGE:  cpu time      0.2012: real time      0.2028
 writing wavefunctions
     LOOP+:  cpu time   2144.0657: real time   2162.2584


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


    POTLOK:  cpu time      0.7248: real time      0.7303
    SETDIJ:  cpu time      1.2420: real time      1.2471
    TRIAL :  cpu time    275.5879: real time    277.8519
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2031: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time    277.7679: real time    280.0448

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1501423E-02  (-0.5580550E-02)
 number of electron      15.0000000 magnetization      -0.0000042
 augmentation part       -0.0026912 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.57075853
  -Hartree energ DENC   =      -688.56703516
  -exchange      EXHF   =        33.20531571
  -V(xc)+E(xc)   XCENC  =       -83.56655122
  PAW double counting   =    103042.69328332  -102941.73765230
  entropy T*S    EENTRO =        -0.00952986
  eigenvalues    EBANDS =       -35.06637065
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89643916 eV

  energy without entropy =      -13.88690931  energy(sigma->0) =      -13.89326254
  exchange ACFDT corr.  =        -0.00958928  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7241: real time      0.7298
    SETDIJ:  cpu time      1.2438: real time      1.2488
    TRIAL :  cpu time    275.8768: real time    278.1451
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2024: real time      0.2040
    --------------------------------------------
      LOOP:  cpu time    278.0506: real time    280.3314

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3156262E-03  (-0.1979437E-02)
 number of electron      15.0000000 magnetization      -0.0000043
 augmentation part       -0.0026883 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.57075853
  -Hartree energ DENC   =      -688.92605128
  -exchange      EXHF   =        33.20609111
  -V(xc)+E(xc)   XCENC  =       -83.56623747
  PAW double counting   =    103044.74132170  -102943.78569324
  entropy T*S    EENTRO =        -0.00960223
  eigenvalues    EBANDS =       -34.70879852
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89675479 eV

  energy without entropy =      -13.88715256  energy(sigma->0) =      -13.89355405
  exchange ACFDT corr.  =        -0.00955179  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7289
    SETDIJ:  cpu time      1.2426: real time      1.2488
    TRIAL :  cpu time    274.7416: real time    277.0118
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2032: real time      0.2048
    --------------------------------------------
      LOOP:  cpu time    276.9142: real time    279.1977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1121110E-02  (-0.3487721E-03)
 number of electron      15.0000000 magnetization      -0.0000044
 augmentation part       -0.0026900 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.57075853
  -Hartree energ DENC   =      -689.10388177
  -exchange      EXHF   =        33.20652585
  -V(xc)+E(xc)   XCENC  =       -83.56605682
  PAW double counting   =    103040.52583022  -102939.57020842
  entropy T*S    EENTRO =        -0.00961755
  eigenvalues    EBANDS =       -34.53262552
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89787590 eV

  energy without entropy =      -13.88825835  energy(sigma->0) =      -13.89467005
  exchange ACFDT corr.  =        -0.00973566  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7229: real time      0.7287
    SETDIJ:  cpu time      1.2441: real time      1.2491
    TRIAL :  cpu time    274.8947: real time    277.1467
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2035: real time      0.2052
    --------------------------------------------
      LOOP:  cpu time    277.0687: real time    279.3332

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3249607E-03  (-0.1010648E-02)
 number of electron      15.0000000 magnetization      -0.0000045
 augmentation part       -0.0026941 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.57075853
  -Hartree energ DENC   =      -688.93557059
  -exchange      EXHF   =        33.20615231
  -V(xc)+E(xc)   XCENC  =       -83.56620104
  PAW double counting   =    103040.60171156  -102939.64612884
  entropy T*S    EENTRO =        -0.00955754
  eigenvalues    EBANDS =       -34.70003956
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89755094 eV

  energy without entropy =      -13.88799340  energy(sigma->0) =      -13.89436509
  exchange ACFDT corr.  =        -0.00963606  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7289
    SETDIJ:  cpu time      1.2435: real time      1.2488
    TRIAL :  cpu time    276.2129: real time    278.4791
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2034: real time      0.2050
    --------------------------------------------
      LOOP:  cpu time    278.3866: real time    280.6652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3613787E-03  ( 0.1726752E-04)
 number of electron      15.0000000 magnetization      -0.0000045
 augmentation part       -0.0026935 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.57075853
  -Hartree energ DENC   =      -688.76506934
  -exchange      EXHF   =        33.20575142
  -V(xc)+E(xc)   XCENC  =       -83.56635822
  PAW double counting   =    103045.42509425  -102944.46951684
  entropy T*S    EENTRO =        -0.00956292
  eigenvalues    EBANDS =       -34.87039883
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89791232 eV

  energy without entropy =      -13.88834940  energy(sigma->0) =      -13.89472468
  exchange ACFDT corr.  =        -0.00963396  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7287
    SETDIJ:  cpu time      1.2401: real time      1.2455
    TRIAL :  cpu time    276.0836: real time    278.3556
    CORREC:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.2026: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    278.2531: real time    280.5376

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3082729E-04  (-0.2432323E-03)
 number of electron      15.0000000 magnetization      -0.0000045
 augmentation part       -0.0026909 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.57075853
  -Hartree energ DENC   =      -688.83363659
  -exchange      EXHF   =        33.20592657
  -V(xc)+E(xc)   XCENC  =       -83.56628581
  PAW double counting   =    103046.14659964  -102945.19101128
  entropy T*S    EENTRO =        -0.00959936
  eigenvalues    EBANDS =       -34.80205389
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89788149 eV

  energy without entropy =      -13.88828213  energy(sigma->0) =      -13.89468170
  exchange ACFDT corr.  =        -0.00958067  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7291
    SETDIJ:  cpu time      1.2430: real time      1.2483
    TRIAL :  cpu time    275.7419: real time    277.9959
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2035: real time      0.2051
    --------------------------------------------
      LOOP:  cpu time    277.9158: real time    280.1823

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3191771E-04  (-0.5222281E-04)
 number of electron      15.0000000 magnetization      -0.0000045
 augmentation part       -0.0026906 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.57075853
  -Hartree energ DENC   =      -688.94719335
  -exchange      EXHF   =        33.20619978
  -V(xc)+E(xc)   XCENC  =       -83.56617521
  PAW double counting   =    103045.30027808  -102944.34467840
  entropy T*S    EENTRO =        -0.00959128
  eigenvalues    EBANDS =       -34.68888772
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89791341 eV

  energy without entropy =      -13.88832212  energy(sigma->0) =      -13.89471631
  exchange ACFDT corr.  =        -0.00961441  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7291
    SETDIJ:  cpu time      1.2412: real time      1.2462
    TRIAL :  cpu time    276.1839: real time    278.4381
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2030: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time    278.3552: real time    280.6214

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3434754E-04  (-0.2448516E-04)
 number of electron      15.0000000 magnetization      -0.0000045
 augmentation part       -0.0026909 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.57075853
  -Hartree energ DENC   =      -688.92968013
  -exchange      EXHF   =        33.20614607
  -V(xc)+E(xc)   XCENC  =       -83.56619601
  PAW double counting   =    103047.55478890  -102946.59917810
  entropy T*S    EENTRO =        -0.00957556
  eigenvalues    EBANDS =       -34.70637998
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89794776 eV

  energy without entropy =      -13.88837220  energy(sigma->0) =      -13.89475590
  exchange ACFDT corr.  =        -0.00960630  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7293
    SETDIJ:  cpu time      1.2437: real time      1.2487
    TRIAL :  cpu time    275.5891: real time    277.8436
    CORREC:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.2035: real time      0.2051
    --------------------------------------------
      LOOP:  cpu time    277.7634: real time    280.0300

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1050215E-04  (-0.3463823E-04)
 number of electron      15.0000000 magnetization      -0.0000045
 augmentation part       -0.0026900 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.57075853
  -Hartree energ DENC   =      -688.87029367
  -exchange      EXHF   =        33.20598675
  -V(xc)+E(xc)   XCENC  =       -83.56625968
  PAW double counting   =    103050.33342981  -102949.37782192
  entropy T*S    EENTRO =        -0.00958268
  eigenvalues    EBANDS =       -34.76554577
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89793725 eV

  energy without entropy =      -13.88835458  energy(sigma->0) =      -13.89474303
  exchange ACFDT corr.  =        -0.00958993  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7293
    SETDIJ:  cpu time      1.2435: real time      1.2485
    TRIAL :  cpu time    275.6187: real time    277.8663
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2030: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time    277.7924: real time    280.0521

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1456964E-04  ( 0.4625258E-06)
 number of electron      15.0000000 magnetization      -0.0000045
 augmentation part       -0.0026890 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.57075853
  -Hartree energ DENC   =      -688.86766106
  -exchange      EXHF   =        33.20597117
  -V(xc)+E(xc)   XCENC  =       -83.56626552
  PAW double counting   =    103051.46363373  -102950.50802803
  entropy T*S    EENTRO =        -0.00958898
  eigenvalues    EBANDS =       -34.76816222
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89795182 eV

  energy without entropy =      -13.88836285  energy(sigma->0) =      -13.89475550
  exchange ACFDT corr.  =        -0.00959799  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7243: real time      0.7298
    SETDIJ:  cpu time      1.2455: real time      1.2505
    TRIAL :  cpu time    275.7008: real time    277.9528
    CORREC:  cpu time      0.0029: real time      0.0030
    EDDIAG:  cpu time    275.3138: real time    277.5496
    CHARGE:  cpu time      0.2021: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    553.1902: real time    557.6904

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2343091E-05  (-0.9997038E-05)
 number of electron      15.0000000 magnetization      -0.0000045
 augmentation part       -0.0026886 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.57075853
  -Hartree energ DENC   =      -688.89207203
  -exchange      EXHF   =        33.20603505
  -V(xc)+E(xc)   XCENC  =       -83.56624456
  PAW double counting   =    103052.34526653  -102951.38966050
  entropy T*S    EENTRO =        -0.00958674
  eigenvalues    EBANDS =       -34.74381587
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89794948 eV

  energy without entropy =      -13.88836274  energy(sigma->0) =      -13.89475390
  exchange ACFDT corr.  =        -0.00960378  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9269


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7369       2 -69.7897       3 -69.8760       4 -69.7893       5 -69.7569
 
 
 
 E-fermi :   3.2823     XC(G=0):  -5.1232     alpha+bet : -8.9779

 Fermi energy:         3.2823287110

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8597      1.00000
      2      -9.9497      1.00000
      3      -8.5719      1.00000
      4      -6.7067      1.00000
      5      -4.3352      1.00000
      6      -1.5537      1.00000
      7       1.6079      1.00000
      8       4.6159     -0.00000
      9       5.3812     -0.00000
     10       7.9130     -0.00000
     11       7.9759     -0.00000
     12      11.8859      0.00000
     13      12.1750      0.00000
     14      16.0971      0.00000
     15      16.1170      0.00000
     16      16.1815      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5592      1.00000
      2      -9.6489      1.00000
      3      -8.2698      1.00000
      4      -6.4020      1.00000
      5      -4.0237      1.00000
      6      -1.2496      1.00000
      7       1.9168      1.00000
      8       4.8795     -0.00000
      9       5.6325     -0.00000
     10       8.1543     -0.00000
     11       8.2132     -0.00000
     12      12.0277      0.00000
     13      12.2820      0.00000
     14      12.5021      0.00000
     15      13.2656      0.00000
     16      14.0653      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5592      1.00000
      2      -9.6489      1.00000
      3      -8.2698      1.00000
      4      -6.4020      1.00000
      5      -4.0237      1.00000
      6      -1.2496      1.00000
      7       1.9168      1.00000
      8       4.8795     -0.00000
      9       5.6325     -0.00000
     10       8.1543     -0.00000
     11       8.2132     -0.00000
     12      12.0277      0.00000
     13      12.2820      0.00000
     14      12.5021      0.00000
     15      13.2658      0.00000
     16      14.0463      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5592      1.00000
      2      -9.6489      1.00000
      3      -8.2698      1.00000
      4      -6.4020      1.00000
      5      -4.0237      1.00000
      6      -1.2496      1.00000
      7       1.9168      1.00000
      8       4.8795     -0.00000
      9       5.6325     -0.00000
     10       8.1543     -0.00000
     11       8.2132     -0.00000
     12      12.0277      0.00000
     13      12.2820      0.00000
     14      12.5021      0.00000
     15      13.2657      0.00000
     16      14.0789      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6574      1.00000
      2      -8.7462      1.00000
      3      -7.3633      1.00000
      4      -5.4884      1.00000
      5      -3.0925      1.00000
      6      -0.3408      1.00000
      7       2.8096      1.00209
      8       5.6207     -0.00000
      9       6.3705     -0.00000
     10       8.0272     -0.00000
     11       8.7667      0.00000
     12       8.9023      0.00000
     13       9.3349      0.00000
     14      10.0864      0.00000
     15      11.6018      0.00000
     16      12.4249      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6574      1.00000
      2      -8.7462      1.00000
      3      -7.3633      1.00000
      4      -5.4884      1.00000
      5      -3.0925      1.00000
      6      -0.3408      1.00000
      7       2.8096      1.00209
      8       5.6207     -0.00000
      9       6.3705     -0.00000
     10       8.0272     -0.00000
     11       8.7667      0.00000
     12       8.9023      0.00000
     13       9.3349      0.00000
     14      10.0864      0.00000
     15      11.6018      0.00000
     16      12.5709      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6574      1.00000
      2      -8.7462      1.00000
      3      -7.3633      1.00000
      4      -5.4884      1.00000
      5      -3.0925      1.00000
      6      -0.3408      1.00000
      7       2.8096      1.00209
      8       5.6207     -0.00000
      9       6.3705     -0.00000
     10       8.0272     -0.00000
     11       8.7667      0.00000
     12       8.9023      0.00000
     13       9.3349      0.00000
     14      10.0864      0.00000
     15      11.6019      0.00000
     16      12.6847      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1523      1.00000
      2      -7.2394      1.00000
      3      -5.8510      1.00000
      4      -3.9682      1.00000
      5      -1.5604      1.00000
      6       1.1258      1.00000
      7       3.5812     -0.02811
      8       4.4349     -0.00000
      9       5.0299     -0.00000
     10       6.0950     -0.00000
     11       7.0812     -0.00000
     12       7.6590     -0.00000
     13       7.8487     -0.00000
     14       9.7498      0.00000
     15      10.1254      0.00000
     16      10.3601      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1523      1.00000
      2      -7.2394      1.00000
      3      -5.8510      1.00000
      4      -3.9682      1.00000
      5      -1.5604      1.00000
      6       1.1258      1.00000
      7       3.5812     -0.02811
      8       4.4349     -0.00000
      9       5.0299     -0.00000
     10       6.0950     -0.00000
     11       7.0812     -0.00000
     12       7.6590     -0.00000
     13       7.8487     -0.00000
     14       9.7498      0.00000
     15      10.1254      0.00000
     16      10.3601      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1523      1.00000
      2      -7.2394      1.00000
      3      -5.8510      1.00000
      4      -3.9682      1.00000
      5      -1.5604      1.00000
      6       1.1258      1.00000
      7       3.5812     -0.02811
      8       4.4349     -0.00000
      9       5.0299     -0.00000
     10       6.0950     -0.00000
     11       7.0812     -0.00000
     12       7.6590     -0.00000
     13       7.8487     -0.00000
     14       9.7498      0.00000
     15      10.1254      0.00000
     16      10.3601      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0380      1.00000
      2      -5.1246      1.00000
      3      -3.7349      1.00000
      4      -1.8704      1.00000
      5      -0.0982      1.00000
      6       0.3586      1.00000
      7       1.2187      1.00000
      8       2.4767      1.00000
      9       3.4011      0.08311
     10       4.2313     -0.00000
     11       6.2258     -0.00000
     12       6.5629     -0.00000
     13       8.5989     -0.00000
     14       9.0259      0.00000
     15       9.3913      0.00000
     16      10.5573      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0380      1.00000
      2      -5.1246      1.00000
      3      -3.7349      1.00000
      4      -1.8704      1.00000
      5      -0.0982      1.00000
      6       0.3586      1.00000
      7       1.2187      1.00000
      8       2.4767      1.00000
      9       3.4011      0.08311
     10       4.2313     -0.00000
     11       6.2258     -0.00000
     12       6.5629     -0.00000
     13       8.5989     -0.00000
     14       9.0259      0.00000
     15       9.3913      0.00000
     16      10.5631      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0380      1.00000
      2      -5.1246      1.00000
      3      -3.7349      1.00000
      4      -1.8704      1.00000
      5      -0.0982      1.00000
      6       0.3586      1.00000
      7       1.2187      1.00000
      8       2.4767      1.00000
      9       3.4011      0.08311
     10       4.2313     -0.00000
     11       6.2258     -0.00000
     12       6.5629     -0.00000
     13       8.5989     -0.00000
     14       9.0259      0.00000
     15       9.3913      0.00000
     16      10.5486      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3289      1.00000
      2      -3.2951      1.00000
      3      -2.4226      1.00000
      4      -2.4039      1.00000
      5      -1.2720      1.00000
      6      -0.8671      1.00000
      7       0.6788      1.00000
      8       1.3851      1.00000
      9       3.3833      0.12769
     10       3.4916     -0.02914
     11       5.7102     -0.00000
     12       6.0373     -0.00000
     13       8.3746     -0.00000
     14       8.8570      0.00000
     15      10.3405      0.00000
     16      10.5661      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3289      1.00000
      2      -3.2951      1.00000
      3      -2.4226      1.00000
      4      -2.4039      1.00000
      5      -1.2720      1.00000
      6      -0.8671      1.00000
      7       0.6788      1.00000
      8       1.3851      1.00000
      9       3.3833      0.12769
     10       3.4916     -0.02914
     11       5.7102     -0.00000
     12       6.0373     -0.00000
     13       8.3746     -0.00000
     14       8.8570      0.00000
     15      10.2947      0.00000
     16      10.5625      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3289      1.00000
      2      -3.2951      1.00000
      3      -2.4226      1.00000
      4      -2.4039      1.00000
      5      -1.2720      1.00000
      6      -0.8671      1.00000
      7       0.6788      1.00000
      8       1.3851      1.00000
      9       3.3833      0.12769
     10       3.4916     -0.02914
     11       5.7102     -0.00000
     12       6.0373     -0.00000
     13       8.3746     -0.00000
     14       8.8570      0.00000
     15      10.2948      0.00000
     16      10.5634      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9581      1.00000
      2      -9.0471      1.00000
      3      -7.6655      1.00000
      4      -5.7929      1.00000
      5      -3.4023      1.00000
      6      -0.6427      1.00000
      7       2.5195      1.00000
      8       5.3912     -0.00000
      9       6.1304     -0.00000
     10       8.6041     -0.00000
     11       8.6250     -0.00000
     12      10.5103      0.00000
     13      10.5588      0.00000
     14      11.0500      0.00000
     15      11.2034      0.00000
     16      12.0635      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9581      1.00000
      2      -9.0471      1.00000
      3      -7.6655      1.00000
      4      -5.7929      1.00000
      5      -3.4023      1.00000
      6      -0.6427      1.00000
      7       2.5195      1.00000
      8       5.3912     -0.00000
      9       6.1304     -0.00000
     10       8.6041     -0.00000
     11       8.6250     -0.00000
     12      10.5103      0.00000
     13      10.5588      0.00000
     14      11.0500      0.00000
     15      11.2033      0.00000
     16      12.0746      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9581      1.00000
      2      -9.0471      1.00000
      3      -7.6655      1.00000
      4      -5.7929      1.00000
      5      -3.4023      1.00000
      6      -0.6427      1.00000
      7       2.5195      1.00000
      8       5.3912     -0.00000
      9       6.1304     -0.00000
     10       8.6041     -0.00000
     11       8.6250     -0.00000
     12      10.5103      0.00000
     13      10.5588      0.00000
     14      11.0500      0.00000
     15      11.2033      0.00000
     16      12.0646      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7546      1.00000
      2      -7.8423      1.00000
      3      -6.4561      1.00000
      4      -4.5755      1.00000
      5      -2.1684      1.00000
      6       0.5554      1.00000
      7       3.6269     -0.01756
      8       5.8685     -0.00000
      9       6.7063     -0.00000
     10       7.0653     -0.00000
     11       7.2053     -0.00000
     12       8.2391     -0.00000
     13       8.8230      0.00000
     14       9.4059      0.00000
     15       9.7876      0.00000
     16       9.9730      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7546      1.00000
      2      -7.8423      1.00000
      3      -6.4561      1.00000
      4      -4.5755      1.00000
      5      -2.1684      1.00000
      6       0.5554      1.00000
      7       3.6269     -0.01756
      8       5.8685     -0.00000
      9       6.7063     -0.00000
     10       7.0653     -0.00000
     11       7.2053     -0.00000
     12       8.2391     -0.00000
     13       8.8230      0.00000
     14       9.4051      0.00000
     15       9.7836      0.00000
     16       9.9721      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7546      1.00000
      2      -7.8423      1.00000
      3      -6.4561      1.00000
      4      -4.5755      1.00000
      5      -2.1684      1.00000
      6       0.5554      1.00000
      7       3.6269     -0.01756
      8       5.8685     -0.00000
      9       6.7063     -0.00000
     10       7.0653     -0.00000
     11       7.2053     -0.00000
     12       8.2391     -0.00000
     13       8.8230      0.00000
     14       9.4066      0.00000
     15       9.7873      0.00000
     16       9.9625      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7546      1.00000
      2      -7.8423      1.00000
      3      -6.4561      1.00000
      4      -4.5755      1.00000
      5      -2.1684      1.00000
      6       0.5554      1.00000
      7       3.6269     -0.01756
      8       5.8685     -0.00000
      9       6.7063     -0.00000
     10       7.0653     -0.00000
     11       7.2053     -0.00000
     12       8.2391     -0.00000
     13       8.8230      0.00000
     14       9.4044      0.00000
     15       9.7853      0.00000
     16       9.9669      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7546      1.00000
      2      -7.8423      1.00000
      3      -6.4561      1.00000
      4      -4.5755      1.00000
      5      -2.1684      1.00000
      6       0.5554      1.00000
      7       3.6269     -0.01756
      8       5.8685     -0.00000
      9       6.7063     -0.00000
     10       7.0653     -0.00000
     11       7.2053     -0.00000
     12       8.2391     -0.00000
     13       8.8230      0.00000
     14       9.4041      0.00000
     15       9.7889      0.00000
     16       9.9610      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7546      1.00000
      2      -7.8423      1.00000
      3      -6.4561      1.00000
      4      -4.5755      1.00000
      5      -2.1684      1.00000
      6       0.5554      1.00000
      7       3.6269     -0.01756
      8       5.8685     -0.00000
      9       6.7063     -0.00000
     10       7.0653     -0.00000
     11       7.2053     -0.00000
     12       8.2391     -0.00000
     13       8.8230      0.00000
     14       9.4041      0.00000
     15       9.7847      0.00000
     16       9.9274      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9444      1.00000
      2      -6.0310      1.00000
      3      -4.6406      1.00000
      4      -2.7587      1.00000
      5      -0.3809      1.00000
      6       1.8341      1.00000
      7       2.4725      1.00000
      8       3.2424      0.66433
      9       4.4443     -0.00000
     10       5.4843     -0.00000
     11       6.1483     -0.00000
     12       7.4892     -0.00000
     13       8.0942     -0.00000
     14       8.3937     -0.00000
     15       8.7007     -0.00000
     16       8.9273      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9444      1.00000
      2      -6.0310      1.00000
      3      -4.6406      1.00000
      4      -2.7587      1.00000
      5      -0.3809      1.00000
      6       1.8341      1.00000
      7       2.4725      1.00000
      8       3.2424      0.66433
      9       4.4443     -0.00000
     10       5.4843     -0.00000
     11       6.1483     -0.00000
     12       7.4892     -0.00000
     13       8.0942     -0.00000
     14       8.3937     -0.00000
     15       8.7007     -0.00000
     16       8.9273      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9444      1.00000
      2      -6.0310      1.00000
      3      -4.6406      1.00000
      4      -2.7587      1.00000
      5      -0.3809      1.00000
      6       1.8341      1.00000
      7       2.4725      1.00000
      8       3.2424      0.66433
      9       4.4443     -0.00000
     10       5.4843     -0.00000
     11       6.1483     -0.00000
     12       7.4892     -0.00000
     13       8.0942     -0.00000
     14       8.3937     -0.00000
     15       8.7007     -0.00000
     16       8.9273      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9444      1.00000
      2      -6.0310      1.00000
      3      -4.6406      1.00000
      4      -2.7587      1.00000
      5      -0.3809      1.00000
      6       1.8341      1.00000
      7       2.4725      1.00000
      8       3.2424      0.66433
      9       4.4443     -0.00000
     10       5.4843     -0.00000
     11       6.1483     -0.00000
     12       7.4892     -0.00000
     13       8.0942     -0.00000
     14       8.3937     -0.00000
     15       8.7007     -0.00000
     16       8.9273      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9444      1.00000
      2      -6.0310      1.00000
      3      -4.6406      1.00000
      4      -2.7587      1.00000
      5      -0.3809      1.00000
      6       1.8341      1.00000
      7       2.4725      1.00000
      8       3.2424      0.66433
      9       4.4443     -0.00000
     10       5.4843     -0.00000
     11       6.1483     -0.00000
     12       7.4892     -0.00000
     13       8.0942     -0.00000
     14       8.3937     -0.00000
     15       8.7007     -0.00000
     16       8.9273      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9444      1.00000
      2      -6.0310      1.00000
      3      -4.6406      1.00000
      4      -2.7587      1.00000
      5      -0.3809      1.00000
      6       1.8341      1.00000
      7       2.4725      1.00000
      8       3.2424      0.66433
      9       4.4443     -0.00000
     10       5.4843     -0.00000
     11       6.1483     -0.00000
     12       7.4892     -0.00000
     13       8.0942     -0.00000
     14       8.3937     -0.00000
     15       8.7007     -0.00000
     16       8.9273      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5211      1.00000
      2      -3.6122      1.00000
      3      -2.2392      1.00000
      4      -1.5021      1.00000
      5      -0.7433      1.00000
      6      -0.3404      1.00000
      7       0.9030      1.00000
      8       2.2931      1.00000
      9       2.8563      1.00514
     10       4.7187     -0.00000
     11       5.0731     -0.00000
     12       6.9351     -0.00000
     13       7.4672     -0.00000
     14       7.7789     -0.00000
     15       8.4271     -0.00000
     16       9.3355      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5211      1.00000
      2      -3.6122      1.00000
      3      -2.2392      1.00000
      4      -1.5021      1.00000
      5      -0.7433      1.00000
      6      -0.3404      1.00000
      7       0.9030      1.00000
      8       2.2931      1.00000
      9       2.8563      1.00514
     10       4.7187     -0.00000
     11       5.0731     -0.00000
     12       6.9351     -0.00000
     13       7.4672     -0.00000
     14       7.7789     -0.00000
     15       8.4271     -0.00000
     16       9.3369      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5211      1.00000
      2      -3.6122      1.00000
      3      -2.2392      1.00000
      4      -1.5021      1.00000
      5      -0.7433      1.00000
      6      -0.3404      1.00000
      7       0.9030      1.00000
      8       2.2931      1.00000
      9       2.8563      1.00514
     10       4.7187     -0.00000
     11       5.0731     -0.00000
     12       6.9351     -0.00000
     13       7.4672     -0.00000
     14       7.7789     -0.00000
     15       8.4271     -0.00000
     16       9.3345      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5211      1.00000
      2      -3.6122      1.00000
      3      -2.2392      1.00000
      4      -1.5021      1.00000
      5      -0.7433      1.00000
      6      -0.3404      1.00000
      7       0.9030      1.00000
      8       2.2931      1.00000
      9       2.8563      1.00514
     10       4.7187     -0.00000
     11       5.0731     -0.00000
     12       6.9351     -0.00000
     13       7.4672     -0.00000
     14       7.7789     -0.00000
     15       8.4271     -0.00000
     16       9.3347      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5211      1.00000
      2      -3.6122      1.00000
      3      -2.2392      1.00000
      4      -1.5021      1.00000
      5      -0.7433      1.00000
      6      -0.3404      1.00000
      7       0.9030      1.00000
      8       2.2931      1.00000
      9       2.8563      1.00514
     10       4.7187     -0.00000
     11       5.0731     -0.00000
     12       6.9351     -0.00000
     13       7.4672     -0.00000
     14       7.7789     -0.00000
     15       8.4271     -0.00000
     16       9.3471      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5211      1.00000
      2      -3.6122      1.00000
      3      -2.2392      1.00000
      4      -1.5021      1.00000
      5      -0.7433      1.00000
      6      -0.3404      1.00000
      7       0.9030      1.00000
      8       2.2931      1.00000
      9       2.8563      1.00514
     10       4.7187     -0.00000
     11       5.0731     -0.00000
     12       6.9351     -0.00000
     13       7.4672     -0.00000
     14       7.7789     -0.00000
     15       8.4271     -0.00000
     16       9.3346      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2459      1.00000
      2      -6.3328      1.00000
      3      -4.9431      1.00000
      4      -3.0589      1.00000
      5      -0.6584      1.00000
      6       1.9762      1.00000
      7       4.2837     -0.00000
      8       4.7087     -0.00000
      9       5.3096     -0.00000
     10       5.5909     -0.00000
     11       6.0944     -0.00000
     12       6.6069     -0.00000
     13       7.1346     -0.00000
     14       7.8362     -0.00000
     15       8.4055     -0.00000
     16       8.6919     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2459      1.00000
      2      -6.3328      1.00000
      3      -4.9431      1.00000
      4      -3.0589      1.00000
      5      -0.6584      1.00000
      6       1.9762      1.00000
      7       4.2837     -0.00000
      8       4.7087     -0.00000
      9       5.3096     -0.00000
     10       5.5909     -0.00000
     11       6.0944     -0.00000
     12       6.6069     -0.00000
     13       7.1346     -0.00000
     14       7.8362     -0.00000
     15       8.4054     -0.00000
     16       8.7169     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2459      1.00000
      2      -6.3328      1.00000
      3      -4.9431      1.00000
      4      -3.0589      1.00000
      5      -0.6584      1.00000
      6       1.9762      1.00000
      7       4.2837     -0.00000
      8       4.7087     -0.00000
      9       5.3096     -0.00000
     10       5.5909     -0.00000
     11       6.0944     -0.00000
     12       6.6069     -0.00000
     13       7.1346     -0.00000
     14       7.8362     -0.00000
     15       8.4056     -0.00000
     16       8.6885     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1243      1.00000
      2      -4.2136      1.00000
      3      -2.8302      1.00000
      4      -0.9767      1.00000
      5       0.7962      1.00000
      6       1.2250      1.00000
      7       2.0702      1.00000
      8       3.2452      0.65471
      9       3.7334     -0.00330
     10       4.2808     -0.00000
     11       4.7193     -0.00000
     12       5.1823     -0.00000
     13       6.2437     -0.00000
     14       7.2468     -0.00000
     15       7.5847     -0.00000
     16       7.9846     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1243      1.00000
      2      -4.2136      1.00000
      3      -2.8302      1.00000
      4      -0.9767      1.00000
      5       0.7962      1.00000
      6       1.2250      1.00000
      7       2.0702      1.00000
      8       3.2452      0.65471
      9       3.7334     -0.00330
     10       4.2808     -0.00000
     11       4.7193     -0.00000
     12       5.1823     -0.00000
     13       6.2437     -0.00000
     14       7.2468     -0.00000
     15       7.5847     -0.00000
     16       7.9846     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1243      1.00000
      2      -4.2136      1.00000
      3      -2.8302      1.00000
      4      -0.9767      1.00000
      5       0.7962      1.00000
      6       1.2250      1.00000
      7       2.0702      1.00000
      8       3.2452      0.65470
      9       3.7334     -0.00330
     10       4.2808     -0.00000
     11       4.7193     -0.00000
     12       5.1823     -0.00000
     13       6.2437     -0.00000
     14       7.2468     -0.00000
     15       7.5847     -0.00000
     16       7.9846     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1243      1.00000
      2      -4.2136      1.00000
      3      -2.8302      1.00000
      4      -0.9767      1.00000
      5       0.7962      1.00000
      6       1.2250      1.00000
      7       2.0702      1.00000
      8       3.2452      0.65470
      9       3.7334     -0.00330
     10       4.2808     -0.00000
     11       4.7193     -0.00000
     12       5.1823     -0.00000
     13       6.2437     -0.00000
     14       7.2468     -0.00000
     15       7.5847     -0.00000
     16       7.9846     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1243      1.00000
      2      -4.2136      1.00000
      3      -2.8302      1.00000
      4      -0.9767      1.00000
      5       0.7962      1.00000
      6       1.2250      1.00000
      7       2.0702      1.00000
      8       3.2452      0.65471
      9       3.7334     -0.00330
     10       4.2808     -0.00000
     11       4.7193     -0.00000
     12       5.1823     -0.00000
     13       6.2437     -0.00000
     14       7.2468     -0.00000
     15       7.5847     -0.00000
     16       7.9846     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1243      1.00000
      2      -4.2136      1.00000
      3      -2.8302      1.00000
      4      -0.9767      1.00000
      5       0.7962      1.00000
      6       1.2250      1.00000
      7       2.0702      1.00000
      8       3.2452      0.65471
      9       3.7334     -0.00330
     10       4.2808     -0.00000
     11       4.7193     -0.00000
     12       5.1823     -0.00000
     13       6.2437     -0.00000
     14       7.2468     -0.00000
     15       7.5847     -0.00000
     16       7.9846     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4121      1.00000
      2      -2.3741      1.00000
      3      -1.5084      1.00000
      4      -1.4991      1.00000
      5      -0.3882      1.00000
      6       0.0159      1.00000
      7       1.5385      1.00000
      8       2.2229      1.00000
      9       3.3853      0.12686
     10       3.6934     -0.00659
     11       4.4140     -0.00000
     12       5.1241     -0.00000
     13       6.0893     -0.00000
     14       6.6804     -0.00000
     15       6.9352     -0.00000
     16       7.6773     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4121      1.00000
      2      -2.3741      1.00000
      3      -1.5084      1.00000
      4      -1.4991      1.00000
      5      -0.3882      1.00000
      6       0.0159      1.00000
      7       1.5385      1.00000
      8       2.2229      1.00000
      9       3.3853      0.12686
     10       3.6934     -0.00659
     11       4.4140     -0.00000
     12       5.1241     -0.00000
     13       6.0893     -0.00000
     14       6.6804     -0.00000
     15       6.9352     -0.00000
     16       7.6773     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4121      1.00000
      2      -2.3741      1.00000
      3      -1.5084      1.00000
      4      -1.4991      1.00000
      5      -0.3882      1.00000
      6       0.0159      1.00000
      7       1.5385      1.00000
      8       2.2229      1.00000
      9       3.3853      0.12686
     10       3.6934     -0.00659
     11       4.4140     -0.00000
     12       5.1241     -0.00000
     13       6.0893     -0.00000
     14       6.6804     -0.00000
     15       6.9352     -0.00000
     16       7.6773     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6898      1.00000
      2      -1.7958      1.00000
      3      -0.4667      1.00000
      4       0.2879      1.00000
      5       0.3385      1.00000
      6       0.9392      1.00000
      7       1.1299      1.00000
      8       1.4209      1.00000
      9       2.5563      1.00000
     10       2.5755      1.00000
     11       4.4184     -0.00000
     12       4.4638     -0.00000
     13       5.0790     -0.00000
     14       6.4649     -0.00000
     15       6.9579     -0.00000
     16       6.9882     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.6898      1.00000
      2      -1.7958      1.00000
      3      -0.4667      1.00000
      4       0.2879      1.00000
      5       0.3385      1.00000
      6       0.9392      1.00000
      7       1.1299      1.00000
      8       1.4209      1.00000
      9       2.5563      1.00000
     10       2.5755      1.00000
     11       4.4184     -0.00000
     12       4.4638     -0.00000
     13       5.0790     -0.00000
     14       6.4649     -0.00000
     15       6.9579     -0.00000
     16       6.9882     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6898      1.00000
      2      -1.7958      1.00000
      3      -0.4667      1.00000
      4       0.2879      1.00000
      5       0.3385      1.00000
      6       0.9392      1.00000
      7       1.1299      1.00000
      8       1.4209      1.00000
      9       2.5563      1.00000
     10       2.5755      1.00000
     11       4.4184     -0.00000
     12       4.4638     -0.00000
     13       5.0790     -0.00000
     14       6.4649     -0.00000
     15       6.9579     -0.00000
     16       6.9882     -0.00000
 Fermi energy:         3.2823287110

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8597      1.00000
      2      -9.9498      1.00000
      3      -8.5719      1.00000
      4      -6.7067      1.00000
      5      -4.3352      1.00000
      6      -1.5537      1.00000
      7       1.6079      1.00000
      8       4.6158     -0.00000
      9       5.3812     -0.00000
     10       7.9130     -0.00000
     11       7.9759     -0.00000
     12      11.8859      0.00000
     13      12.1750      0.00000
     14      16.1000      0.00000
     15      16.1084      0.00000
     16      16.2926      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5592      1.00000
      2      -9.6489      1.00000
      3      -8.2698      1.00000
      4      -6.4020      1.00000
      5      -4.0237      1.00000
      6      -1.2496      1.00000
      7       1.9168      1.00000
      8       4.8795     -0.00000
      9       5.6325     -0.00000
     10       8.1543     -0.00000
     11       8.2132     -0.00000
     12      12.0277      0.00000
     13      12.2820      0.00000
     14      12.5021      0.00000
     15      13.2657      0.00000
     16      14.1663      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5592      1.00000
      2      -9.6489      1.00000
      3      -8.2698      1.00000
      4      -6.4020      1.00000
      5      -4.0237      1.00000
      6      -1.2496      1.00000
      7       1.9168      1.00000
      8       4.8795     -0.00000
      9       5.6325     -0.00000
     10       8.1543     -0.00000
     11       8.2132     -0.00000
     12      12.0277      0.00000
     13      12.2820      0.00000
     14      12.5021      0.00000
     15      13.2656      0.00000
     16      14.0461      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5592      1.00000
      2      -9.6489      1.00000
      3      -8.2698      1.00000
      4      -6.4020      1.00000
      5      -4.0237      1.00000
      6      -1.2496      1.00000
      7       1.9168      1.00000
      8       4.8795     -0.00000
      9       5.6325     -0.00000
     10       8.1543     -0.00000
     11       8.2132     -0.00000
     12      12.0277      0.00000
     13      12.2820      0.00000
     14      12.5021      0.00000
     15      13.2657      0.00000
     16      14.1251      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6575      1.00000
      2      -8.7462      1.00000
      3      -7.3633      1.00000
      4      -5.4884      1.00000
      5      -3.0925      1.00000
      6      -0.3408      1.00000
      7       2.8096      1.00209
      8       5.6207     -0.00000
      9       6.3705     -0.00000
     10       8.0272     -0.00000
     11       8.7667      0.00000
     12       8.9023      0.00000
     13       9.3349      0.00000
     14      10.0864      0.00000
     15      11.6019      0.00000
     16      12.4423      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6575      1.00000
      2      -8.7462      1.00000
      3      -7.3633      1.00000
      4      -5.4884      1.00000
      5      -3.0925      1.00000
      6      -0.3408      1.00000
      7       2.8096      1.00209
      8       5.6207     -0.00000
      9       6.3705     -0.00000
     10       8.0272     -0.00000
     11       8.7667      0.00000
     12       8.9023      0.00000
     13       9.3349      0.00000
     14      10.0864      0.00000
     15      11.6018      0.00000
     16      12.6846      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6575      1.00000
      2      -8.7462      1.00000
      3      -7.3633      1.00000
      4      -5.4884      1.00000
      5      -3.0925      1.00000
      6      -0.3408      1.00000
      7       2.8096      1.00209
      8       5.6207     -0.00000
      9       6.3705     -0.00000
     10       8.0272     -0.00000
     11       8.7667      0.00000
     12       8.9023      0.00000
     13       9.3349      0.00000
     14      10.0864      0.00000
     15      11.6018      0.00000
     16      12.4204      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1523      1.00000
      2      -7.2394      1.00000
      3      -5.8510      1.00000
      4      -3.9682      1.00000
      5      -1.5604      1.00000
      6       1.1258      1.00000
      7       3.5812     -0.02811
      8       4.4349     -0.00000
      9       5.0299     -0.00000
     10       6.0950     -0.00000
     11       7.0812     -0.00000
     12       7.6590     -0.00000
     13       7.8487     -0.00000
     14       9.7498      0.00000
     15      10.1254      0.00000
     16      10.3601      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1523      1.00000
      2      -7.2394      1.00000
      3      -5.8510      1.00000
      4      -3.9682      1.00000
      5      -1.5604      1.00000
      6       1.1258      1.00000
      7       3.5812     -0.02811
      8       4.4349     -0.00000
      9       5.0299     -0.00000
     10       6.0950     -0.00000
     11       7.0812     -0.00000
     12       7.6590     -0.00000
     13       7.8487     -0.00000
     14       9.7498      0.00000
     15      10.1254      0.00000
     16      10.3601      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1523      1.00000
      2      -7.2394      1.00000
      3      -5.8510      1.00000
      4      -3.9682      1.00000
      5      -1.5604      1.00000
      6       1.1258      1.00000
      7       3.5812     -0.02811
      8       4.4349     -0.00000
      9       5.0299     -0.00000
     10       6.0950     -0.00000
     11       7.0812     -0.00000
     12       7.6590     -0.00000
     13       7.8487     -0.00000
     14       9.7498      0.00000
     15      10.1254      0.00000
     16      10.3601      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0380      1.00000
      2      -5.1246      1.00000
      3      -3.7349      1.00000
      4      -1.8704      1.00000
      5      -0.0982      1.00000
      6       0.3586      1.00000
      7       1.2187      1.00000
      8       2.4767      1.00000
      9       3.4011      0.08312
     10       4.2313     -0.00000
     11       6.2258     -0.00000
     12       6.5629     -0.00000
     13       8.5989     -0.00000
     14       9.0259      0.00000
     15       9.3913      0.00000
     16      10.5368      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0380      1.00000
      2      -5.1246      1.00000
      3      -3.7349      1.00000
      4      -1.8704      1.00000
      5      -0.0982      1.00000
      6       0.3586      1.00000
      7       1.2187      1.00000
      8       2.4767      1.00000
      9       3.4011      0.08312
     10       4.2313     -0.00000
     11       6.2258     -0.00000
     12       6.5629     -0.00000
     13       8.5989     -0.00000
     14       9.0259      0.00000
     15       9.3913      0.00000
     16      10.5471      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0380      1.00000
      2      -5.1246      1.00000
      3      -3.7349      1.00000
      4      -1.8704      1.00000
      5      -0.0982      1.00000
      6       0.3586      1.00000
      7       1.2187      1.00000
      8       2.4767      1.00000
      9       3.4011      0.08312
     10       4.2313     -0.00000
     11       6.2258     -0.00000
     12       6.5629     -0.00000
     13       8.5989     -0.00000
     14       9.0259      0.00000
     15       9.3913      0.00000
     16      10.5326      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3290      1.00000
      2      -3.2951      1.00000
      3      -2.4226      1.00000
      4      -2.4039      1.00000
      5      -1.2720      1.00000
      6      -0.8671      1.00000
      7       0.6788      1.00000
      8       1.3851      1.00000
      9       3.3833      0.12769
     10       3.4916     -0.02914
     11       5.7102     -0.00000
     12       6.0373     -0.00000
     13       8.3746     -0.00000
     14       8.8570      0.00000
     15      10.2953      0.00000
     16      10.5689      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3290      1.00000
      2      -3.2951      1.00000
      3      -2.4226      1.00000
      4      -2.4039      1.00000
      5      -1.2720      1.00000
      6      -0.8671      1.00000
      7       0.6788      1.00000
      8       1.3851      1.00000
      9       3.3833      0.12770
     10       3.4916     -0.02914
     11       5.7102     -0.00000
     12       6.0373     -0.00000
     13       8.3746     -0.00000
     14       8.8570      0.00000
     15      10.2949      0.00000
     16      10.5625      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3290      1.00000
      2      -3.2951      1.00000
      3      -2.4226      1.00000
      4      -2.4039      1.00000
      5      -1.2720      1.00000
      6      -0.8671      1.00000
      7       0.6788      1.00000
      8       1.3851      1.00000
      9       3.3833      0.12769
     10       3.4916     -0.02914
     11       5.7102     -0.00000
     12       6.0373     -0.00000
     13       8.3746     -0.00000
     14       8.8570      0.00000
     15      10.2950      0.00000
     16      10.5624      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9581      1.00000
      2      -9.0471      1.00000
      3      -7.6655      1.00000
      4      -5.7929      1.00000
      5      -3.4023      1.00000
      6      -0.6428      1.00000
      7       2.5195      1.00000
      8       5.3912     -0.00000
      9       6.1304     -0.00000
     10       8.6041     -0.00000
     11       8.6250     -0.00000
     12      10.5103      0.00000
     13      10.5588      0.00000
     14      11.0500      0.00000
     15      11.2033      0.00000
     16      12.0652      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9581      1.00000
      2      -9.0471      1.00000
      3      -7.6655      1.00000
      4      -5.7929      1.00000
      5      -3.4023      1.00000
      6      -0.6428      1.00000
      7       2.5195      1.00000
      8       5.3912     -0.00000
      9       6.1304     -0.00000
     10       8.6041     -0.00000
     11       8.6250     -0.00000
     12      10.5103      0.00000
     13      10.5588      0.00000
     14      11.0500      0.00000
     15      11.2033      0.00000
     16      12.0630      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9581      1.00000
      2      -9.0471      1.00000
      3      -7.6655      1.00000
      4      -5.7929      1.00000
      5      -3.4023      1.00000
      6      -0.6428      1.00000
      7       2.5195      1.00000
      8       5.3912     -0.00000
      9       6.1304     -0.00000
     10       8.6041     -0.00000
     11       8.6250     -0.00000
     12      10.5103      0.00000
     13      10.5588      0.00000
     14      11.0500      0.00000
     15      11.2033      0.00000
     16      12.0740      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7546      1.00000
      2      -7.8423      1.00000
      3      -6.4561      1.00000
      4      -4.5755      1.00000
      5      -2.1684      1.00000
      6       0.5554      1.00000
      7       3.6269     -0.01756
      8       5.8685     -0.00000
      9       6.7063     -0.00000
     10       7.0653     -0.00000
     11       7.2053     -0.00000
     12       8.2391     -0.00000
     13       8.8230      0.00000
     14       9.4041      0.00000
     15       9.7860      0.00000
     16       9.9598      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7546      1.00000
      2      -7.8423      1.00000
      3      -6.4561      1.00000
      4      -4.5755      1.00000
      5      -2.1684      1.00000
      6       0.5554      1.00000
      7       3.6269     -0.01756
      8       5.8685     -0.00000
      9       6.7063     -0.00000
     10       7.0653     -0.00000
     11       7.2053     -0.00000
     12       8.2391     -0.00000
     13       8.8230      0.00000
     14       9.4042      0.00000
     15       9.7881      0.00000
     16       9.9595      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7546      1.00000
      2      -7.8423      1.00000
      3      -6.4561      1.00000
      4      -4.5755      1.00000
      5      -2.1684      1.00000
      6       0.5554      1.00000
      7       3.6269     -0.01756
      8       5.8685     -0.00000
      9       6.7063     -0.00000
     10       7.0653     -0.00000
     11       7.2053     -0.00000
     12       8.2391     -0.00000
     13       8.8230      0.00000
     14       9.4073      0.00000
     15       9.7880      0.00000
     16       9.9700      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7546      1.00000
      2      -7.8423      1.00000
      3      -6.4561      1.00000
      4      -4.5755      1.00000
      5      -2.1684      1.00000
      6       0.5554      1.00000
      7       3.6269     -0.01756
      8       5.8685     -0.00000
      9       6.7063     -0.00000
     10       7.0653     -0.00000
     11       7.2053     -0.00000
     12       8.2391     -0.00000
     13       8.8231      0.00000
     14       9.4049      0.00000
     15       9.7877      0.00000
     16       9.9723      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7546      1.00000
      2      -7.8423      1.00000
      3      -6.4561      1.00000
      4      -4.5755      1.00000
      5      -2.1684      1.00000
      6       0.5554      1.00000
      7       3.6269     -0.01756
      8       5.8685     -0.00000
      9       6.7063     -0.00000
     10       7.0653     -0.00000
     11       7.2053     -0.00000
     12       8.2391     -0.00000
     13       8.8230      0.00000
     14       9.4041      0.00000
     15       9.7833      0.00000
     16       9.9689      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7546      1.00000
      2      -7.8423      1.00000
      3      -6.4561      1.00000
      4      -4.5755      1.00000
      5      -2.1684      1.00000
      6       0.5554      1.00000
      7       3.6269     -0.01756
      8       5.8685     -0.00000
      9       6.7063     -0.00000
     10       7.0653     -0.00000
     11       7.2053     -0.00000
     12       8.2391     -0.00000
     13       8.8230      0.00000
     14       9.4042      0.00000
     15       9.7908      0.00000
     16       9.9581      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9444      1.00000
      2      -6.0310      1.00000
      3      -4.6406      1.00000
      4      -2.7587      1.00000
      5      -0.3809      1.00000
      6       1.8341      1.00000
      7       2.4725      1.00000
      8       3.2424      0.66435
      9       4.4443     -0.00000
     10       5.4843     -0.00000
     11       6.1483     -0.00000
     12       7.4892     -0.00000
     13       8.0942     -0.00000
     14       8.3937     -0.00000
     15       8.7007     -0.00000
     16       8.9273      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9444      1.00000
      2      -6.0310      1.00000
      3      -4.6406      1.00000
      4      -2.7587      1.00000
      5      -0.3809      1.00000
      6       1.8341      1.00000
      7       2.4725      1.00000
      8       3.2424      0.66435
      9       4.4443     -0.00000
     10       5.4843     -0.00000
     11       6.1483     -0.00000
     12       7.4892     -0.00000
     13       8.0942     -0.00000
     14       8.3937     -0.00000
     15       8.7007     -0.00000
     16       8.9273      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9444      1.00000
      2      -6.0310      1.00000
      3      -4.6406      1.00000
      4      -2.7587      1.00000
      5      -0.3809      1.00000
      6       1.8341      1.00000
      7       2.4725      1.00000
      8       3.2424      0.66434
      9       4.4443     -0.00000
     10       5.4843     -0.00000
     11       6.1483     -0.00000
     12       7.4892     -0.00000
     13       8.0942     -0.00000
     14       8.3937     -0.00000
     15       8.7007     -0.00000
     16       8.9273      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9444      1.00000
      2      -6.0310      1.00000
      3      -4.6406      1.00000
      4      -2.7587      1.00000
      5      -0.3809      1.00000
      6       1.8341      1.00000
      7       2.4725      1.00000
      8       3.2424      0.66435
      9       4.4443     -0.00000
     10       5.4843     -0.00000
     11       6.1483     -0.00000
     12       7.4892     -0.00000
     13       8.0942     -0.00000
     14       8.3937     -0.00000
     15       8.7007     -0.00000
     16       8.9273      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9444      1.00000
      2      -6.0310      1.00000
      3      -4.6406      1.00000
      4      -2.7587      1.00000
      5      -0.3809      1.00000
      6       1.8341      1.00000
      7       2.4725      1.00000
      8       3.2424      0.66434
      9       4.4443     -0.00000
     10       5.4843     -0.00000
     11       6.1483     -0.00000
     12       7.4892     -0.00000
     13       8.0942     -0.00000
     14       8.3937     -0.00000
     15       8.7007     -0.00000
     16       8.9273      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9444      1.00000
      2      -6.0310      1.00000
      3      -4.6406      1.00000
      4      -2.7587      1.00000
      5      -0.3809      1.00000
      6       1.8341      1.00000
      7       2.4725      1.00000
      8       3.2424      0.66435
      9       4.4443     -0.00000
     10       5.4843     -0.00000
     11       6.1483     -0.00000
     12       7.4892     -0.00000
     13       8.0942     -0.00000
     14       8.3937     -0.00000
     15       8.7007     -0.00000
     16       8.9273      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5211      1.00000
      2      -3.6122      1.00000
      3      -2.2392      1.00000
      4      -1.5021      1.00000
      5      -0.7433      1.00000
      6      -0.3404      1.00000
      7       0.9030      1.00000
      8       2.2931      1.00000
      9       2.8563      1.00514
     10       4.7187     -0.00000
     11       5.0731     -0.00000
     12       6.9351     -0.00000
     13       7.4672     -0.00000
     14       7.7789     -0.00000
     15       8.4271     -0.00000
     16       9.3352      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5211      1.00000
      2      -3.6122      1.00000
      3      -2.2392      1.00000
      4      -1.5021      1.00000
      5      -0.7433      1.00000
      6      -0.3404      1.00000
      7       0.9030      1.00000
      8       2.2931      1.00000
      9       2.8563      1.00514
     10       4.7187     -0.00000
     11       5.0731     -0.00000
     12       6.9351     -0.00000
     13       7.4672     -0.00000
     14       7.7789     -0.00000
     15       8.4271     -0.00000
     16       9.3379      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5211      1.00000
      2      -3.6122      1.00000
      3      -2.2392      1.00000
      4      -1.5021      1.00000
      5      -0.7433      1.00000
      6      -0.3404      1.00000
      7       0.9030      1.00000
      8       2.2931      1.00000
      9       2.8563      1.00514
     10       4.7187     -0.00000
     11       5.0731     -0.00000
     12       6.9351     -0.00000
     13       7.4672     -0.00000
     14       7.7789     -0.00000
     15       8.4271     -0.00000
     16       9.3381      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5211      1.00000
      2      -3.6122      1.00000
      3      -2.2392      1.00000
      4      -1.5021      1.00000
      5      -0.7433      1.00000
      6      -0.3404      1.00000
      7       0.9030      1.00000
      8       2.2931      1.00000
      9       2.8563      1.00514
     10       4.7187     -0.00000
     11       5.0731     -0.00000
     12       6.9351     -0.00000
     13       7.4672     -0.00000
     14       7.7789     -0.00000
     15       8.4271     -0.00000
     16       9.3346      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5211      1.00000
      2      -3.6122      1.00000
      3      -2.2392      1.00000
      4      -1.5021      1.00000
      5      -0.7433      1.00000
      6      -0.3404      1.00000
      7       0.9030      1.00000
      8       2.2931      1.00000
      9       2.8563      1.00514
     10       4.7187     -0.00000
     11       5.0731     -0.00000
     12       6.9351     -0.00000
     13       7.4672     -0.00000
     14       7.7789     -0.00000
     15       8.4271     -0.00000
     16       9.3345      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5211      1.00000
      2      -3.6122      1.00000
      3      -2.2392      1.00000
      4      -1.5021      1.00000
      5      -0.7433      1.00000
      6      -0.3404      1.00000
      7       0.9030      1.00000
      8       2.2931      1.00000
      9       2.8563      1.00514
     10       4.7187     -0.00000
     11       5.0731     -0.00000
     12       6.9351     -0.00000
     13       7.4672     -0.00000
     14       7.7789     -0.00000
     15       8.4271     -0.00000
     16       9.3358      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2459      1.00000
      2      -6.3328      1.00000
      3      -4.9431      1.00000
      4      -3.0589      1.00000
      5      -0.6584      1.00000
      6       1.9762      1.00000
      7       4.2837     -0.00000
      8       4.7087     -0.00000
      9       5.3096     -0.00000
     10       5.5909     -0.00000
     11       6.0944     -0.00000
     12       6.6069     -0.00000
     13       7.1346     -0.00000
     14       7.8362     -0.00000
     15       8.4057     -0.00000
     16       8.7111     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2459      1.00000
      2      -6.3328      1.00000
      3      -4.9431      1.00000
      4      -3.0589      1.00000
      5      -0.6584      1.00000
      6       1.9762      1.00000
      7       4.2837     -0.00000
      8       4.7087     -0.00000
      9       5.3096     -0.00000
     10       5.5909     -0.00000
     11       6.0944     -0.00000
     12       6.6069     -0.00000
     13       7.1346     -0.00000
     14       7.8362     -0.00000
     15       8.4054     -0.00000
     16       8.6912     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2459      1.00000
      2      -6.3328      1.00000
      3      -4.9431      1.00000
      4      -3.0589      1.00000
      5      -0.6584      1.00000
      6       1.9762      1.00000
      7       4.2837     -0.00000
      8       4.7087     -0.00000
      9       5.3096     -0.00000
     10       5.5909     -0.00000
     11       6.0944     -0.00000
     12       6.6069     -0.00000
     13       7.1346     -0.00000
     14       7.8362     -0.00000
     15       8.4054     -0.00000
     16       8.7551      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1243      1.00000
      2      -4.2136      1.00000
      3      -2.8302      1.00000
      4      -0.9767      1.00000
      5       0.7962      1.00000
      6       1.2250      1.00000
      7       2.0702      1.00000
      8       3.2452      0.65472
      9       3.7334     -0.00330
     10       4.2808     -0.00000
     11       4.7193     -0.00000
     12       5.1823     -0.00000
     13       6.2437     -0.00000
     14       7.2468     -0.00000
     15       7.5847     -0.00000
     16       7.9846     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1243      1.00000
      2      -4.2136      1.00000
      3      -2.8302      1.00000
      4      -0.9767      1.00000
      5       0.7962      1.00000
      6       1.2250      1.00000
      7       2.0702      1.00000
      8       3.2452      0.65472
      9       3.7334     -0.00330
     10       4.2808     -0.00000
     11       4.7193     -0.00000
     12       5.1823     -0.00000
     13       6.2437     -0.00000
     14       7.2468     -0.00000
     15       7.5847     -0.00000
     16       7.9846     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1243      1.00000
      2      -4.2136      1.00000
      3      -2.8302      1.00000
      4      -0.9767      1.00000
      5       0.7962      1.00000
      6       1.2250      1.00000
      7       2.0702      1.00000
      8       3.2452      0.65472
      9       3.7334     -0.00330
     10       4.2808     -0.00000
     11       4.7193     -0.00000
     12       5.1823     -0.00000
     13       6.2437     -0.00000
     14       7.2468     -0.00000
     15       7.5847     -0.00000
     16       7.9846     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1243      1.00000
      2      -4.2136      1.00000
      3      -2.8302      1.00000
      4      -0.9767      1.00000
      5       0.7962      1.00000
      6       1.2250      1.00000
      7       2.0702      1.00000
      8       3.2452      0.65472
      9       3.7334     -0.00330
     10       4.2808     -0.00000
     11       4.7193     -0.00000
     12       5.1823     -0.00000
     13       6.2437     -0.00000
     14       7.2468     -0.00000
     15       7.5847     -0.00000
     16       7.9846     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1243      1.00000
      2      -4.2136      1.00000
      3      -2.8302      1.00000
      4      -0.9767      1.00000
      5       0.7962      1.00000
      6       1.2250      1.00000
      7       2.0702      1.00000
      8       3.2452      0.65472
      9       3.7334     -0.00330
     10       4.2808     -0.00000
     11       4.7193     -0.00000
     12       5.1823     -0.00000
     13       6.2437     -0.00000
     14       7.2468     -0.00000
     15       7.5847     -0.00000
     16       7.9846     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1243      1.00000
      2      -4.2136      1.00000
      3      -2.8302      1.00000
      4      -0.9767      1.00000
      5       0.7962      1.00000
      6       1.2250      1.00000
      7       2.0702      1.00000
      8       3.2452      0.65472
      9       3.7334     -0.00330
     10       4.2808     -0.00000
     11       4.7193     -0.00000
     12       5.1823     -0.00000
     13       6.2437     -0.00000
     14       7.2468     -0.00000
     15       7.5847     -0.00000
     16       7.9846     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4121      1.00000
      2      -2.3741      1.00000
      3      -1.5084      1.00000
      4      -1.4991      1.00000
      5      -0.3882      1.00000
      6       0.0159      1.00000
      7       1.5385      1.00000
      8       2.2229      1.00000
      9       3.3853      0.12687
     10       3.6934     -0.00659
     11       4.4140     -0.00000
     12       5.1241     -0.00000
     13       6.0893     -0.00000
     14       6.6804     -0.00000
     15       6.9352     -0.00000
     16       7.6773     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4121      1.00000
      2      -2.3741      1.00000
      3      -1.5084      1.00000
      4      -1.4991      1.00000
      5      -0.3882      1.00000
      6       0.0159      1.00000
      7       1.5385      1.00000
      8       2.2229      1.00000
      9       3.3853      0.12687
     10       3.6934     -0.00659
     11       4.4140     -0.00000
     12       5.1241     -0.00000
     13       6.0893     -0.00000
     14       6.6804     -0.00000
     15       6.9352     -0.00000
     16       7.6773     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4121      1.00000
      2      -2.3741      1.00000
      3      -1.5084      1.00000
      4      -1.4991      1.00000
      5      -0.3882      1.00000
      6       0.0159      1.00000
      7       1.5385      1.00000
      8       2.2229      1.00000
      9       3.3853      0.12687
     10       3.6934     -0.00659
     11       4.4140     -0.00000
     12       5.1241     -0.00000
     13       6.0893     -0.00000
     14       6.6804     -0.00000
     15       6.9352     -0.00000
     16       7.6773     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6898      1.00000
      2      -1.7958      1.00000
      3      -0.4667      1.00000
      4       0.2879      1.00000
      5       0.3385      1.00000
      6       0.9392      1.00000
      7       1.1299      1.00000
      8       1.4209      1.00000
      9       2.5563      1.00000
     10       2.5755      1.00000
     11       4.4184     -0.00000
     12       4.4638     -0.00000
     13       5.0790     -0.00000
     14       6.4649     -0.00000
     15       6.9579     -0.00000
     16       6.9882     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.6898      1.00000
      2      -1.7958      1.00000
      3      -0.4667      1.00000
      4       0.2879      1.00000
      5       0.3385      1.00000
      6       0.9392      1.00000
      7       1.1299      1.00000
      8       1.4209      1.00000
      9       2.5563      1.00000
     10       2.5755      1.00000
     11       4.4184     -0.00000
     12       4.4638     -0.00000
     13       5.0790     -0.00000
     14       6.4649     -0.00000
     15       6.9579     -0.00000
     16       6.9882     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6898      1.00000
      2      -1.7958      1.00000
      3      -0.4667      1.00000
      4       0.2879      1.00000
      5       0.3385      1.00000
      6       0.9392      1.00000
      7       1.1299      1.00000
      8       1.4209      1.00000
      9       2.5563      1.00000
     10       2.5755      1.00000
     11       4.4184     -0.00000
     12       4.4638     -0.00000
     13       5.0790     -0.00000
     14       6.4649     -0.00000
     15       6.9579     -0.00000
     16       6.9882     -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  15.767  -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
  8.062  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  15.767  -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
117.628 -62.817   0.000  -0.054  -0.000  -0.000  -0.027   0.000
-62.817  33.546  -0.000   0.020   0.000   0.000   0.016  -0.000
  0.000  -0.000   2.103  -0.000  -0.000  -0.326   0.000   0.000
 -0.054   0.020  -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    200.9961: real time    202.4222
    FORNL :  cpu time      0.4528: real time      0.4576
    FORCOR:  cpu time      1.9708: real time      1.9813
    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
 -----------------------------------------------------------------------------------------------
   -.108E-05 -.105E-05 0.182E+03   0.436E-13 0.276E-13 -.181E+03   0.105E-05 0.867E-06 -.128E+01
   -.511E-06 0.109E-05 0.900E+02   -.318E-14 0.189E-14 -.901E+02   0.245E-06 -.852E-06 0.189E+00
   0.615E-06 0.120E-05 -.121E+01   -.132E-12 -.734E-13 0.117E+01   -.162E-06 -.121E-05 0.140E+00
   -.520E-06 -.187E-06 -.907E+02   0.131E-12 0.728E-13 0.908E+02   0.517E-06 -.380E-06 -.115E+00
   0.124E-05 -.151E-05 -.180E+03   -.485E-13 -.257E-13 0.179E+03   -.135E-05 0.164E-05 0.106E+01
 -----------------------------------------------------------------------------------------------
   0.527E-06 -.138E-08 0.166E-01   -.971E-14 0.313E-14 0.000E+00   0.297E-06 0.667E-07 -.102E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000000     -0.126416
      0.00000      0.00000      2.33311        -0.000001      0.000000      0.049198
      1.42873      0.82488      4.66621        -0.000000     -0.000000      0.090247
      2.85746      1.64976      7.02774         0.000001     -0.000000     -0.000579
      0.00000      0.00000      9.40710         0.000000      0.000000     -0.012450
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000      0.015681


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89794948 eV

  energy  without entropy=      -13.88836274  energy(sigma->0) =      -13.89475390
 
 d Force =-0.1154258E-04[-0.102E-04,-0.129E-04]  d Energy =-0.9269570E-08-0.115E-04
 d Force = 0.1672202E+00[ 0.167E+00, 0.167E+00]  d Ewald  = 0.1672202E+00-0.759E-10


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


    POTLOK:  cpu time      1.9553: real time      1.9659


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.749E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.6259
 eigenvalue spectrum of G is  2.6259


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


    WAVPRE:  cpu time      0.0060: real time      0.0601
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0612: real time      0.0615
    POTLOK:  cpu time      1.9600: real time      1.9714
    EDDIAG:  cpu time    274.9216: real time    277.1654
    CHARGE:  cpu time      0.2013: real time      0.2029
 writing wavefunctions
     LOOP+:  cpu time   3814.6337: real time   3846.6445


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


    POTLOK:  cpu time      0.7245: real time      0.7299
    SETDIJ:  cpu time      1.2440: real time      1.2494
    TRIAL :  cpu time    275.0353: real time    277.2930
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2015: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    277.2158: real time    279.4863

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5559578E-03  (-0.2057230E-02)
 number of electron      15.0000000 magnetization      -0.0000044
 augmentation part       -0.0026943 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.41545364
  -Hartree energ DENC   =      -688.63580947
  -exchange      EXHF   =        33.20519817
  -V(xc)+E(xc)   XCENC  =       -83.56654971
  PAW double counting   =    103052.66153966  -102951.70590602
  entropy T*S    EENTRO =        -0.00955068
  eigenvalues    EBANDS =       -34.84311113
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89739587 eV

  energy without entropy =      -13.88784518  energy(sigma->0) =      -13.89421230
  exchange ACFDT corr.  =        -0.00960616  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7295
    SETDIJ:  cpu time      1.2441: real time      1.2491
    TRIAL :  cpu time    274.8730: real time    277.1312
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2034: real time      0.2050
    --------------------------------------------
      LOOP:  cpu time    277.0476: real time    279.3184

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9253541E-04  (-0.7663978E-03)
 number of electron      15.0000000 magnetization      -0.0000044
 augmentation part       -0.0026931 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.41545364
  -Hartree energ DENC   =      -688.73855054
  -exchange      EXHF   =        33.20537412
  -V(xc)+E(xc)   XCENC  =       -83.56647639
  PAW double counting   =    103054.99051731  -102954.03488194
  entropy T*S    EENTRO =        -0.00959029
  eigenvalues    EBANDS =       -34.74075815
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89748840 eV

  energy without entropy =      -13.88789812  energy(sigma->0) =      -13.89429164
  exchange ACFDT corr.  =        -0.00956217  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7288
    SETDIJ:  cpu time      1.2386: real time      1.2436
    TRIAL :  cpu time    275.8256: real time    278.0827
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2033: real time      0.2050
    --------------------------------------------
      LOOP:  cpu time    277.9942: real time    280.2636

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4392698E-03  (-0.1131535E-03)
 number of electron      15.0000000 magnetization      -0.0000044
 augmentation part       -0.0026940 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.41545364
  -Hartree energ DENC   =      -688.81491932
  -exchange      EXHF   =        33.20552659
  -V(xc)+E(xc)   XCENC  =       -83.56640856
  PAW double counting   =    103052.24774160  -102951.29211757
  entropy T*S    EENTRO =        -0.00960673
  eigenvalues    EBANDS =       -34.66499802
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89792767 eV

  energy without entropy =      -13.88832094  energy(sigma->0) =      -13.89472543
  exchange ACFDT corr.  =        -0.00972469  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7288
    SETDIJ:  cpu time      1.2379: real time      1.2429
    TRIAL :  cpu time    275.2969: real time    277.5562
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2021: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    277.4633: real time    279.7352

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1335714E-03  (-0.3856980E-03)
 number of electron      15.0000000 magnetization      -0.0000044
 augmentation part       -0.0026965 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.41545364
  -Hartree energ DENC   =      -688.76237825
  -exchange      EXHF   =        33.20538991
  -V(xc)+E(xc)   XCENC  =       -83.56645882
  PAW double counting   =    103051.21396245  -102950.25836644
  entropy T*S    EENTRO =        -0.00957397
  eigenvalues    EBANDS =       -34.71717411
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89779410 eV

  energy without entropy =      -13.88822013  energy(sigma->0) =      -13.89460278
  exchange ACFDT corr.  =        -0.00961802  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7292
    SETDIJ:  cpu time      1.2418: real time      1.2471
    TRIAL :  cpu time    276.0967: real time    278.3633
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2022: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    278.2680: real time    280.5469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1403832E-03  ( 0.9170797E-05)
 number of electron      15.0000000 magnetization      -0.0000044
 augmentation part       -0.0026964 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.41545364
  -Hartree energ DENC   =      -688.68904423
  -exchange      EXHF   =        33.20520226
  -V(xc)+E(xc)   XCENC  =       -83.56653258
  PAW double counting   =    103053.41988450  -102952.46427173
  entropy T*S    EENTRO =        -0.00957470
  eigenvalues    EBANDS =       -34.79043665
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89793448 eV

  energy without entropy =      -13.88835978  energy(sigma->0) =      -13.89474291
  exchange ACFDT corr.  =        -0.00958428  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7290
    SETDIJ:  cpu time      1.2447: real time      1.2499
    TRIAL :  cpu time    276.4391: real time    278.7031
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2022: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    278.6130: real time    280.8893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1317800E-04  (-0.9099131E-04)
 number of electron      15.0000000 magnetization      -0.0000044
 augmentation part       -0.0026951 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.41545364
  -Hartree energ DENC   =      -688.71336663
  -exchange      EXHF   =        33.20526060
  -V(xc)+E(xc)   XCENC  =       -83.56650785
  PAW double counting   =    103054.00001751  -102953.04440745
  entropy T*S    EENTRO =        -0.00959411
  eigenvalues    EBANDS =       -34.76618068
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89792130 eV

  energy without entropy =      -13.88832720  energy(sigma->0) =      -13.89472327
  exchange ACFDT corr.  =        -0.00958840  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7295
    SETDIJ:  cpu time      1.2396: real time      1.2446
    TRIAL :  cpu time    276.3686: real time    278.6359
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2021: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    278.5374: real time    280.8173

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1203107E-04  (-0.2020034E-04)
 number of electron      15.0000000 magnetization      -0.0000044
 augmentation part       -0.0026948 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.41545364
  -Hartree energ DENC   =      -688.76114222
  -exchange      EXHF   =        33.20537794
  -V(xc)+E(xc)   XCENC  =       -83.56645968
  PAW double counting   =    103053.81473966  -102952.85911023
  entropy T*S    EENTRO =        -0.00958935
  eigenvalues    EBANDS =       -34.71858258
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89793334 eV

  energy without entropy =      -13.88834399  energy(sigma->0) =      -13.89473689
  exchange ACFDT corr.  =        -0.00960649  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7232: real time      0.7292
    SETDIJ:  cpu time      1.2421: real time      1.2474
    TRIAL :  cpu time    275.7667: real time    278.0270
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2025: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    277.9381: real time    280.2112

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1318329E-04  (-0.8488615E-05)
 number of electron      15.0000000 magnetization      -0.0000044
 augmentation part       -0.0026947 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.41545364
  -Hartree energ DENC   =      -688.75307277
  -exchange      EXHF   =        33.20535690
  -V(xc)+E(xc)   XCENC  =       -83.56646775
  PAW double counting   =    103055.37562884  -102954.41999237
  entropy T*S    EENTRO =        -0.00958129
  eigenvalues    EBANDS =       -34.72664791
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89794652 eV

  energy without entropy =      -13.88836523  energy(sigma->0) =      -13.89475276
  exchange ACFDT corr.  =        -0.00959901  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7242: real time      0.7295
    SETDIJ:  cpu time      1.2395: real time      1.2455
    TRIAL :  cpu time    276.3960: real time    278.6555
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2020: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    278.5649: real time    280.8375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4230285E-05  (-0.1337537E-04)
 number of electron      15.0000000 magnetization      -0.0000044
 augmentation part       -0.0026941 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.41545364
  -Hartree energ DENC   =      -688.72895810
  -exchange      EXHF   =        33.20529453
  -V(xc)+E(xc)   XCENC  =       -83.56649260
  PAW double counting   =    103057.09102044  -102956.13539055
  entropy T*S    EENTRO =        -0.00958595
  eigenvalues    EBANDS =       -34.75067261
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89794229 eV

  energy without entropy =      -13.88835634  energy(sigma->0) =      -13.89474697
  exchange ACFDT corr.  =        -0.00959063  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7293
    SETDIJ:  cpu time      1.2420: real time      1.2471
    TRIAL :  cpu time    275.8442: real time    278.0962
    CORREC:  cpu time      0.0029: real time      0.0030
    EDDIAG:  cpu time    275.1268: real time    277.3634
    CHARGE:  cpu time      0.2010: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    553.1414: real time    557.6429

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5650858E-05  ( 0.3632376E-06)
 number of electron      15.0000000 magnetization      -0.0000044
 augmentation part       -0.0026935 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       390.41545364
  -Hartree energ DENC   =      -688.72981123
  -exchange      EXHF   =        33.20531411
  -V(xc)+E(xc)   XCENC  =       -83.56649237
  PAW double counting   =    103057.83303529  -102956.87740252
  entropy T*S    EENTRO =        -0.00958886
  eigenvalues    EBANDS =       -34.74982329
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89794794 eV

  energy without entropy =      -13.88835908  energy(sigma->0) =      -13.89475165
  exchange ACFDT corr.  =        -0.00959836  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9634


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7459       2 -69.7983       3 -69.8784       4 -69.7830       5 -69.7463
 
 
 
 E-fermi :   3.2827     XC(G=0):  -5.1233     alpha+bet : -8.9779

 Fermi energy:         3.2826562531

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8612      1.00000
      2      -9.9494      1.00000
      3      -8.5720      1.00000
      4      -6.7065      1.00000
      5      -4.3361      1.00000
      6      -1.5542      1.00000
      7       1.6071      1.00000
      8       4.6155     -0.00000
      9       5.3818     -0.00000
     10       7.9132     -0.00000
     11       7.9759     -0.00000
     12      11.8861      0.00000
     13      12.1749      0.00000
     14      16.0943      0.00000
     15      16.1096      0.00000
     16      16.1604      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5608      1.00000
      2      -9.6486      1.00000
      3      -8.2700      1.00000
      4      -6.4019      1.00000
      5      -4.0246      1.00000
      6      -1.2500      1.00000
      7       1.9161      1.00000
      8       4.8792     -0.00000
      9       5.6331     -0.00000
     10       8.1546     -0.00000
     11       8.2132     -0.00000
     12      12.0276      0.00000
     13      12.2817      0.00000
     14      12.5011      0.00000
     15      13.2658      0.00000
     16      14.0620      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5608      1.00000
      2      -9.6486      1.00000
      3      -8.2700      1.00000
      4      -6.4019      1.00000
      5      -4.0246      1.00000
      6      -1.2500      1.00000
      7       1.9161      1.00000
      8       4.8792     -0.00000
      9       5.6331     -0.00000
     10       8.1546     -0.00000
     11       8.2132     -0.00000
     12      12.0276      0.00000
     13      12.2817      0.00000
     14      12.5011      0.00000
     15      13.2659      0.00000
     16      14.0444      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5608      1.00000
      2      -9.6486      1.00000
      3      -8.2700      1.00000
      4      -6.4019      1.00000
      5      -4.0246      1.00000
      6      -1.2500      1.00000
      7       1.9161      1.00000
      8       4.8792     -0.00000
      9       5.6331     -0.00000
     10       8.1546     -0.00000
     11       8.2132     -0.00000
     12      12.0276      0.00000
     13      12.2817      0.00000
     14      12.5011      0.00000
     15      13.2658      0.00000
     16      14.0750      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6590      1.00000
      2      -8.7458      1.00000
      3      -7.3634      1.00000
      4      -5.4882      1.00000
      5      -3.0934      1.00000
      6      -0.3413      1.00000
      7       2.8089      1.00205
      8       5.6204     -0.00000
      9       6.3711     -0.00000
     10       8.0260     -0.00000
     11       8.7666      0.00000
     12       8.9025      0.00000
     13       9.3350      0.00000
     14      10.0863      0.00000
     15      11.6019      0.00000
     16      12.4207      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6590      1.00000
      2      -8.7458      1.00000
      3      -7.3634      1.00000
      4      -5.4882      1.00000
      5      -3.0934      1.00000
      6      -0.3413      1.00000
      7       2.8089      1.00205
      8       5.6204     -0.00000
      9       6.3711     -0.00000
     10       8.0260     -0.00000
     11       8.7666      0.00000
     12       8.9025      0.00000
     13       9.3350      0.00000
     14      10.0863      0.00000
     15      11.6019      0.00000
     16      12.5406      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6590      1.00000
      2      -8.7458      1.00000
      3      -7.3634      1.00000
      4      -5.4882      1.00000
      5      -3.0934      1.00000
      6      -0.3413      1.00000
      7       2.8089      1.00205
      8       5.6204     -0.00000
      9       6.3711     -0.00000
     10       8.0260     -0.00000
     11       8.7666      0.00000
     12       8.9025      0.00000
     13       9.3350      0.00000
     14      10.0863      0.00000
     15      11.6019      0.00000
     16      12.6766      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1538      1.00000
      2      -7.2390      1.00000
      3      -5.8511      1.00000
      4      -3.9680      1.00000
      5      -1.5613      1.00000
      6       1.1254      1.00000
      7       3.5801     -0.02807
      8       4.4342     -0.00000
      9       5.0299     -0.00000
     10       6.0946     -0.00000
     11       7.0810     -0.00000
     12       7.6596     -0.00000
     13       7.8489     -0.00000
     14       9.7489      0.00000
     15      10.1256      0.00000
     16      10.3601      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1538      1.00000
      2      -7.2390      1.00000
      3      -5.8511      1.00000
      4      -3.9680      1.00000
      5      -1.5613      1.00000
      6       1.1254      1.00000
      7       3.5801     -0.02807
      8       4.4342     -0.00000
      9       5.0299     -0.00000
     10       6.0946     -0.00000
     11       7.0810     -0.00000
     12       7.6596     -0.00000
     13       7.8489     -0.00000
     14       9.7489      0.00000
     15      10.1256      0.00000
     16      10.3601      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1538      1.00000
      2      -7.2390      1.00000
      3      -5.8511      1.00000
      4      -3.9680      1.00000
      5      -1.5613      1.00000
      6       1.1254      1.00000
      7       3.5801     -0.02807
      8       4.4342     -0.00000
      9       5.0299     -0.00000
     10       6.0946     -0.00000
     11       7.0810     -0.00000
     12       7.6596     -0.00000
     13       7.8489     -0.00000
     14       9.7489      0.00000
     15      10.1256      0.00000
     16      10.3601      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0395      1.00000
      2      -5.1242      1.00000
      3      -3.7350      1.00000
      4      -1.8702      1.00000
      5      -0.0999      1.00000
      6       0.3584      1.00000
      7       1.2186      1.00000
      8       2.4765      1.00000
      9       3.4006      0.08375
     10       4.2314     -0.00000
     11       6.2252     -0.00000
     12       6.5619     -0.00000
     13       8.5984     -0.00000
     14       9.0257      0.00000
     15       9.3919      0.00000
     16      10.5465      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0395      1.00000
      2      -5.1242      1.00000
      3      -3.7350      1.00000
      4      -1.8702      1.00000
      5      -0.0999      1.00000
      6       0.3584      1.00000
      7       1.2186      1.00000
      8       2.4765      1.00000
      9       3.4006      0.08375
     10       4.2314     -0.00000
     11       6.2252     -0.00000
     12       6.5619     -0.00000
     13       8.5984     -0.00000
     14       9.0257      0.00000
     15       9.3919      0.00000
     16      10.5521      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0395      1.00000
      2      -5.1242      1.00000
      3      -3.7350      1.00000
      4      -1.8702      1.00000
      5      -0.0999      1.00000
      6       0.3584      1.00000
      7       1.2186      1.00000
      8       2.4765      1.00000
      9       3.4006      0.08375
     10       4.2314     -0.00000
     11       6.2252     -0.00000
     12       6.5619     -0.00000
     13       8.5984     -0.00000
     14       9.0257      0.00000
     15       9.3919      0.00000
     16      10.5415      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3305      1.00000
      2      -3.2966      1.00000
      3      -2.4224      1.00000
      4      -2.4034      1.00000
      5      -1.2722      1.00000
      6      -0.8670      1.00000
      7       0.6790      1.00000
      8       1.3851      1.00000
      9       3.3826      0.12944
     10       3.4904     -0.02888
     11       5.7100     -0.00000
     12       6.0367     -0.00000
     13       8.3738     -0.00000
     14       8.8565      0.00000
     15      10.3109      0.00000
     16      10.5642      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3305      1.00000
      2      -3.2966      1.00000
      3      -2.4224      1.00000
      4      -2.4034      1.00000
      5      -1.2722      1.00000
      6      -0.8670      1.00000
      7       0.6790      1.00000
      8       1.3851      1.00000
      9       3.3826      0.12944
     10       3.4904     -0.02888
     11       5.7100     -0.00000
     12       6.0367     -0.00000
     13       8.3738     -0.00000
     14       8.8565      0.00000
     15      10.2930      0.00000
     16      10.5619      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3305      1.00000
      2      -3.2966      1.00000
      3      -2.4224      1.00000
      4      -2.4034      1.00000
      5      -1.2722      1.00000
      6      -0.8670      1.00000
      7       0.6790      1.00000
      8       1.3851      1.00000
      9       3.3826      0.12944
     10       3.4904     -0.02888
     11       5.7100     -0.00000
     12       6.0367     -0.00000
     13       8.3738     -0.00000
     14       8.8565      0.00000
     15      10.2931      0.00000
     16      10.5625      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9596      1.00000
      2      -9.0468      1.00000
      3      -7.6657      1.00000
      4      -5.7927      1.00000
      5      -3.4032      1.00000
      6      -0.6432      1.00000
      7       2.5188      1.00000
      8       5.3909     -0.00000
      9       6.1310     -0.00000
     10       8.6043     -0.00000
     11       8.6251     -0.00000
     12      10.5083      0.00000
     13      10.5569      0.00000
     14      11.0510      0.00000
     15      11.2035      0.00000
     16      12.0635      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9596      1.00000
      2      -9.0468      1.00000
      3      -7.6657      1.00000
      4      -5.7927      1.00000
      5      -3.4032      1.00000
      6      -0.6432      1.00000
      7       2.5188      1.00000
      8       5.3909     -0.00000
      9       6.1310     -0.00000
     10       8.6043     -0.00000
     11       8.6251     -0.00000
     12      10.5083      0.00000
     13      10.5569      0.00000
     14      11.0510      0.00000
     15      11.2034      0.00000
     16      12.0714      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9596      1.00000
      2      -9.0468      1.00000
      3      -7.6657      1.00000
      4      -5.7927      1.00000
      5      -3.4032      1.00000
      6      -0.6432      1.00000
      7       2.5188      1.00000
      8       5.3909     -0.00000
      9       6.1310     -0.00000
     10       8.6043     -0.00000
     11       8.6251     -0.00000
     12      10.5083      0.00000
     13      10.5569      0.00000
     14      11.0510      0.00000
     15      11.2035      0.00000
     16      12.0644      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7561      1.00000
      2      -7.8420      1.00000
      3      -6.4563      1.00000
      4      -4.5754      1.00000
      5      -2.1693      1.00000
      6       0.5549      1.00000
      7       3.6262     -0.01771
      8       5.8675     -0.00000
      9       6.7056     -0.00000
     10       7.0652     -0.00000
     11       7.2060     -0.00000
     12       8.2389     -0.00000
     13       8.8217      0.00000
     14       9.4058      0.00000
     15       9.7874      0.00000
     16       9.9722      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7561      1.00000
      2      -7.8420      1.00000
      3      -6.4563      1.00000
      4      -4.5754      1.00000
      5      -2.1693      1.00000
      6       0.5549      1.00000
      7       3.6262     -0.01771
      8       5.8675     -0.00000
      9       6.7056     -0.00000
     10       7.0652     -0.00000
     11       7.2060     -0.00000
     12       8.2389     -0.00000
     13       8.8217      0.00000
     14       9.4053      0.00000
     15       9.7836      0.00000
     16       9.9713      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7561      1.00000
      2      -7.8420      1.00000
      3      -6.4563      1.00000
      4      -4.5754      1.00000
      5      -2.1693      1.00000
      6       0.5549      1.00000
      7       3.6262     -0.01771
      8       5.8675     -0.00000
      9       6.7056     -0.00000
     10       7.0652     -0.00000
     11       7.2060     -0.00000
     12       8.2389     -0.00000
     13       8.8217      0.00000
     14       9.4065      0.00000
     15       9.7870      0.00000
     16       9.9611      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7561      1.00000
      2      -7.8420      1.00000
      3      -6.4563      1.00000
      4      -4.5754      1.00000
      5      -2.1693      1.00000
      6       0.5549      1.00000
      7       3.6262     -0.01771
      8       5.8675     -0.00000
      9       6.7056     -0.00000
     10       7.0652     -0.00000
     11       7.2060     -0.00000
     12       8.2389     -0.00000
     13       8.8217      0.00000
     14       9.4047      0.00000
     15       9.7852      0.00000
     16       9.9667      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7561      1.00000
      2      -7.8420      1.00000
      3      -6.4563      1.00000
      4      -4.5754      1.00000
      5      -2.1693      1.00000
      6       0.5549      1.00000
      7       3.6262     -0.01771
      8       5.8675     -0.00000
      9       6.7056     -0.00000
     10       7.0652     -0.00000
     11       7.2060     -0.00000
     12       8.2389     -0.00000
     13       8.8217      0.00000
     14       9.4045      0.00000
     15       9.7884      0.00000
     16       9.9600      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7561      1.00000
      2      -7.8420      1.00000
      3      -6.4563      1.00000
      4      -4.5754      1.00000
      5      -2.1693      1.00000
      6       0.5549      1.00000
      7       3.6262     -0.01771
      8       5.8675     -0.00000
      9       6.7056     -0.00000
     10       7.0652     -0.00000
     11       7.2060     -0.00000
     12       8.2389     -0.00000
     13       8.8217      0.00000
     14       9.4045      0.00000
     15       9.7846      0.00000
     16       9.9282      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9460      1.00000
      2      -6.0306      1.00000
      3      -4.6408      1.00000
      4      -2.7586      1.00000
      5      -0.3818      1.00000
      6       1.8330      1.00000
      7       2.4719      1.00000
      8       3.2425      0.66424
      9       4.4441     -0.00000
     10       5.4835     -0.00000
     11       6.1485     -0.00000
     12       7.4882     -0.00000
     13       8.0937     -0.00000
     14       8.3934     -0.00000
     15       8.7008     -0.00000
     16       8.9273      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9460      1.00000
      2      -6.0306      1.00000
      3      -4.6408      1.00000
      4      -2.7586      1.00000
      5      -0.3818      1.00000
      6       1.8330      1.00000
      7       2.4719      1.00000
      8       3.2425      0.66424
      9       4.4441     -0.00000
     10       5.4835     -0.00000
     11       6.1485     -0.00000
     12       7.4882     -0.00000
     13       8.0937     -0.00000
     14       8.3934     -0.00000
     15       8.7008     -0.00000
     16       8.9273      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9460      1.00000
      2      -6.0306      1.00000
      3      -4.6408      1.00000
      4      -2.7586      1.00000
      5      -0.3818      1.00000
      6       1.8330      1.00000
      7       2.4719      1.00000
      8       3.2425      0.66424
      9       4.4441     -0.00000
     10       5.4835     -0.00000
     11       6.1485     -0.00000
     12       7.4882     -0.00000
     13       8.0937     -0.00000
     14       8.3934     -0.00000
     15       8.7008     -0.00000
     16       8.9274      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9460      1.00000
      2      -6.0306      1.00000
      3      -4.6408      1.00000
      4      -2.7586      1.00000
      5      -0.3818      1.00000
      6       1.8330      1.00000
      7       2.4719      1.00000
      8       3.2425      0.66424
      9       4.4441     -0.00000
     10       5.4835     -0.00000
     11       6.1485     -0.00000
     12       7.4882     -0.00000
     13       8.0937     -0.00000
     14       8.3934     -0.00000
     15       8.7008     -0.00000
     16       8.9273      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9460      1.00000
      2      -6.0306      1.00000
      3      -4.6408      1.00000
      4      -2.7586      1.00000
      5      -0.3818      1.00000
      6       1.8330      1.00000
      7       2.4719      1.00000
      8       3.2425      0.66424
      9       4.4441     -0.00000
     10       5.4835     -0.00000
     11       6.1485     -0.00000
     12       7.4882     -0.00000
     13       8.0937     -0.00000
     14       8.3934     -0.00000
     15       8.7008     -0.00000
     16       8.9273      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9460      1.00000
      2      -6.0306      1.00000
      3      -4.6408      1.00000
      4      -2.7586      1.00000
      5      -0.3818      1.00000
      6       1.8330      1.00000
      7       2.4719      1.00000
      8       3.2425      0.66424
      9       4.4441     -0.00000
     10       5.4835     -0.00000
     11       6.1485     -0.00000
     12       7.4882     -0.00000
     13       8.0937     -0.00000
     14       8.3934     -0.00000
     15       8.7008     -0.00000
     16       8.9274      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5227      1.00000
      2      -3.6118      1.00000
      3      -2.2393      1.00000
      4      -1.5038      1.00000
      5      -0.7428      1.00000
      6      -0.3402      1.00000
      7       0.9029      1.00000
      8       2.2925      1.00000
      9       2.8562      1.00514
     10       4.7181     -0.00000
     11       5.0723     -0.00000
     12       6.9341     -0.00000
     13       7.4667     -0.00000
     14       7.7785     -0.00000
     15       8.4268     -0.00000
     16       9.3349      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5227      1.00000
      2      -3.6118      1.00000
      3      -2.2393      1.00000
      4      -1.5038      1.00000
      5      -0.7428      1.00000
      6      -0.3402      1.00000
      7       0.9029      1.00000
      8       2.2925      1.00000
      9       2.8562      1.00514
     10       4.7181     -0.00000
     11       5.0723     -0.00000
     12       6.9341     -0.00000
     13       7.4667     -0.00000
     14       7.7785     -0.00000
     15       8.4268     -0.00000
     16       9.3359      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5227      1.00000
      2      -3.6118      1.00000
      3      -2.2393      1.00000
      4      -1.5038      1.00000
      5      -0.7428      1.00000
      6      -0.3402      1.00000
      7       0.9029      1.00000
      8       2.2925      1.00000
      9       2.8562      1.00514
     10       4.7181     -0.00000
     11       5.0723     -0.00000
     12       6.9341     -0.00000
     13       7.4667     -0.00000
     14       7.7785     -0.00000
     15       8.4268     -0.00000
     16       9.3342      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5227      1.00000
      2      -3.6118      1.00000
      3      -2.2393      1.00000
      4      -1.5038      1.00000
      5      -0.7428      1.00000
      6      -0.3402      1.00000
      7       0.9029      1.00000
      8       2.2925      1.00000
      9       2.8562      1.00514
     10       4.7181     -0.00000
     11       5.0723     -0.00000
     12       6.9341     -0.00000
     13       7.4667     -0.00000
     14       7.7785     -0.00000
     15       8.4268     -0.00000
     16       9.3343      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5227      1.00000
      2      -3.6118      1.00000
      3      -2.2393      1.00000
      4      -1.5038      1.00000
      5      -0.7428      1.00000
      6      -0.3402      1.00000
      7       0.9029      1.00000
      8       2.2925      1.00000
      9       2.8562      1.00514
     10       4.7181     -0.00000
     11       5.0723     -0.00000
     12       6.9341     -0.00000
     13       7.4667     -0.00000
     14       7.7785     -0.00000
     15       8.4268     -0.00000
     16       9.3436      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5227      1.00000
      2      -3.6118      1.00000
      3      -2.2393      1.00000
      4      -1.5038      1.00000
      5      -0.7428      1.00000
      6      -0.3402      1.00000
      7       0.9029      1.00000
      8       2.2925      1.00000
      9       2.8562      1.00514
     10       4.7181     -0.00000
     11       5.0723     -0.00000
     12       6.9341     -0.00000
     13       7.4667     -0.00000
     14       7.7785     -0.00000
     15       8.4268     -0.00000
     16       9.3343      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2474      1.00000
      2      -6.3324      1.00000
      3      -4.9433      1.00000
      4      -3.0587      1.00000
      5      -0.6592      1.00000
      6       1.9757      1.00000
      7       4.2827     -0.00000
      8       4.7072     -0.00000
      9       5.3088     -0.00000
     10       5.5915     -0.00000
     11       6.0940     -0.00000
     12       6.6070     -0.00000
     13       7.1341     -0.00000
     14       7.8363     -0.00000
     15       8.4060     -0.00000
     16       8.6903     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2474      1.00000
      2      -6.3324      1.00000
      3      -4.9433      1.00000
      4      -3.0587      1.00000
      5      -0.6592      1.00000
      6       1.9757      1.00000
      7       4.2827     -0.00000
      8       4.7072     -0.00000
      9       5.3088     -0.00000
     10       5.5915     -0.00000
     11       6.0940     -0.00000
     12       6.6070     -0.00000
     13       7.1341     -0.00000
     14       7.8363     -0.00000
     15       8.4060     -0.00000
     16       8.7112     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2474      1.00000
      2      -6.3324      1.00000
      3      -4.9433      1.00000
      4      -3.0587      1.00000
      5      -0.6592      1.00000
      6       1.9757      1.00000
      7       4.2827     -0.00000
      8       4.7072     -0.00000
      9       5.3088     -0.00000
     10       5.5915     -0.00000
     11       6.0940     -0.00000
     12       6.6070     -0.00000
     13       7.1341     -0.00000
     14       7.8363     -0.00000
     15       8.4061     -0.00000
     16       8.6879     -0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1258      1.00000
      2      -4.2132      1.00000
      3      -2.8303      1.00000
      4      -0.9766      1.00000
      5       0.7946      1.00000
      6       1.2247      1.00000
      7       2.0701      1.00000
      8       3.2450      0.65466
      9       3.7322     -0.00328
     10       4.2805     -0.00000
     11       4.7195     -0.00000
     12       5.1823     -0.00000
     13       6.2436     -0.00000
     14       7.2461     -0.00000
     15       7.5840     -0.00000
     16       7.9846     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1258      1.00000
      2      -4.2132      1.00000
      3      -2.8303      1.00000
      4      -0.9766      1.00000
      5       0.7946      1.00000
      6       1.2247      1.00000
      7       2.0701      1.00000
      8       3.2450      0.65466
      9       3.7322     -0.00328
     10       4.2805     -0.00000
     11       4.7195     -0.00000
     12       5.1823     -0.00000
     13       6.2436     -0.00000
     14       7.2461     -0.00000
     15       7.5840     -0.00000
     16       7.9846     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1258      1.00000
      2      -4.2132      1.00000
      3      -2.8303      1.00000
      4      -0.9766      1.00000
      5       0.7946      1.00000
      6       1.2247      1.00000
      7       2.0701      1.00000
      8       3.2450      0.65466
      9       3.7322     -0.00328
     10       4.2805     -0.00000
     11       4.7195     -0.00000
     12       5.1823     -0.00000
     13       6.2436     -0.00000
     14       7.2461     -0.00000
     15       7.5840     -0.00000
     16       7.9846     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1258      1.00000
      2      -4.2132      1.00000
      3      -2.8303      1.00000
      4      -0.9766      1.00000
      5       0.7946      1.00000
      6       1.2247      1.00000
      7       2.0701      1.00000
      8       3.2450      0.65466
      9       3.7322     -0.00328
     10       4.2805     -0.00000
     11       4.7195     -0.00000
     12       5.1823     -0.00000
     13       6.2436     -0.00000
     14       7.2461     -0.00000
     15       7.5840     -0.00000
     16       7.9846     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1258      1.00000
      2      -4.2132      1.00000
      3      -2.8303      1.00000
      4      -0.9766      1.00000
      5       0.7946      1.00000
      6       1.2247      1.00000
      7       2.0701      1.00000
      8       3.2450      0.65466
      9       3.7322     -0.00328
     10       4.2805     -0.00000
     11       4.7195     -0.00000
     12       5.1823     -0.00000
     13       6.2436     -0.00000
     14       7.2461     -0.00000
     15       7.5840     -0.00000
     16       7.9846     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1258      1.00000
      2      -4.2132      1.00000
      3      -2.8303      1.00000
      4      -0.9766      1.00000
      5       0.7946      1.00000
      6       1.2247      1.00000
      7       2.0701      1.00000
      8       3.2450      0.65466
      9       3.7322     -0.00328
     10       4.2805     -0.00000
     11       4.7195     -0.00000
     12       5.1823     -0.00000
     13       6.2436     -0.00000
     14       7.2461     -0.00000
     15       7.5840     -0.00000
     16       7.9846     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4137      1.00000
      2      -2.3756      1.00000
      3      -1.5082      1.00000
      4      -1.4985      1.00000
      5      -0.3884      1.00000
      6       0.0159      1.00000
      7       1.5387      1.00000
      8       2.2229      1.00000
      9       3.3834      0.12578
     10       3.6937     -0.00661
     11       4.4133     -0.00000
     12       5.1239     -0.00000
     13       6.0891     -0.00000
     14       6.6801     -0.00000
     15       6.9346     -0.00000
     16       7.6775     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4137      1.00000
      2      -2.3756      1.00000
      3      -1.5082      1.00000
      4      -1.4985      1.00000
      5      -0.3884      1.00000
      6       0.0159      1.00000
      7       1.5387      1.00000
      8       2.2229      1.00000
      9       3.3834      0.12578
     10       3.6937     -0.00661
     11       4.4133     -0.00000
     12       5.1239     -0.00000
     13       6.0891     -0.00000
     14       6.6801     -0.00000
     15       6.9346     -0.00000
     16       7.6775     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4137      1.00000
      2      -2.3756      1.00000
      3      -1.5082      1.00000
      4      -1.4985      1.00000
      5      -0.3884      1.00000
      6       0.0159      1.00000
      7       1.5387      1.00000
      8       2.2229      1.00000
      9       3.3834      0.12578
     10       3.6937     -0.00661
     11       4.4133     -0.00000
     12       5.1239     -0.00000
     13       6.0891     -0.00000
     14       6.6801     -0.00000
     15       6.9346     -0.00000
     16       7.6775     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6913      1.00000
      2      -1.7954      1.00000
      3      -0.4669      1.00000
      4       0.2863      1.00000
      5       0.3368      1.00000
      6       0.9398      1.00000
      7       1.1303      1.00000
      8       1.4211      1.00000
      9       2.5515      1.00000
     10       2.5804      1.00000
     11       4.4180     -0.00000
     12       4.4636     -0.00000
     13       5.0790     -0.00000
     14       6.4645     -0.00000
     15       6.9571     -0.00000
     16       6.9874     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.6913      1.00000
      2      -1.7954      1.00000
      3      -0.4669      1.00000
      4       0.2863      1.00000
      5       0.3368      1.00000
      6       0.9398      1.00000
      7       1.1303      1.00000
      8       1.4211      1.00000
      9       2.5515      1.00000
     10       2.5804      1.00000
     11       4.4180     -0.00000
     12       4.4636     -0.00000
     13       5.0790     -0.00000
     14       6.4645     -0.00000
     15       6.9571     -0.00000
     16       6.9874     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6913      1.00000
      2      -1.7954      1.00000
      3      -0.4669      1.00000
      4       0.2863      1.00000
      5       0.3368      1.00000
      6       0.9398      1.00000
      7       1.1303      1.00000
      8       1.4211      1.00000
      9       2.5515      1.00000
     10       2.5804      1.00000
     11       4.4180     -0.00000
     12       4.4636     -0.00000
     13       5.0790     -0.00000
     14       6.4645     -0.00000
     15       6.9571     -0.00000
     16       6.9874     -0.00000
 Fermi energy:         3.2826562531

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8612      1.00000
      2      -9.9494      1.00000
      3      -8.5720      1.00000
      4      -6.7065      1.00000
      5      -4.3361      1.00000
      6      -1.5542      1.00000
      7       1.6071      1.00000
      8       4.6155     -0.00000
      9       5.3818     -0.00000
     10       7.9132     -0.00000
     11       7.9759     -0.00000
     12      11.8861      0.00000
     13      12.1749      0.00000
     14      16.0975      0.00000
     15      16.1034      0.00000
     16      16.2563      0.00000

 k-point     2 :       0.1000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5608      1.00000
      2      -9.6486      1.00000
      3      -8.2700      1.00000
      4      -6.4019      1.00000
      5      -4.0246      1.00000
      6      -1.2500      1.00000
      7       1.9161      1.00000
      8       4.8792     -0.00000
      9       5.6331     -0.00000
     10       8.1546     -0.00000
     11       8.2132     -0.00000
     12      12.0276      0.00000
     13      12.2817      0.00000
     14      12.5011      0.00000
     15      13.2658      0.00000
     16      14.1651      0.00000

 k-point     3 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5608      1.00000
      2      -9.6486      1.00000
      3      -8.2700      1.00000
      4      -6.4019      1.00000
      5      -4.0246      1.00000
      6      -1.2500      1.00000
      7       1.9161      1.00000
      8       4.8792     -0.00000
      9       5.6331     -0.00000
     10       8.1546     -0.00000
     11       8.2132     -0.00000
     12      12.0276      0.00000
     13      12.2817      0.00000
     14      12.5011      0.00000
     15      13.2658      0.00000
     16      14.0442      0.00000

 k-point     4 :       0.0000    0.1000    0.0000
  band No.  band energies     occupation 
      1     -10.5608      1.00000
      2      -9.6486      1.00000
      3      -8.2700      1.00000
      4      -6.4019      1.00000
      5      -4.0246      1.00000
      6      -1.2500      1.00000
      7       1.9161      1.00000
      8       4.8792     -0.00000
      9       5.6331     -0.00000
     10       8.1546     -0.00000
     11       8.2132     -0.00000
     12      12.0276      0.00000
     13      12.2817      0.00000
     14      12.5011      0.00000
     15      13.2658      0.00000
     16      14.1212      0.00000

 k-point     5 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6590      1.00000
      2      -8.7458      1.00000
      3      -7.3634      1.00000
      4      -5.4882      1.00000
      5      -3.0934      1.00000
      6      -0.3413      1.00000
      7       2.8089      1.00205
      8       5.6204     -0.00000
      9       6.3711     -0.00000
     10       8.0260     -0.00000
     11       8.7666      0.00000
     12       8.9025      0.00000
     13       9.3350      0.00000
     14      10.0863      0.00000
     15      11.6020      0.00000
     16      12.4326      0.00000

 k-point     6 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6590      1.00000
      2      -8.7458      1.00000
      3      -7.3634      1.00000
      4      -5.4882      1.00000
      5      -3.0934      1.00000
      6      -0.3413      1.00000
      7       2.8089      1.00205
      8       5.6204     -0.00000
      9       6.3711     -0.00000
     10       8.0260     -0.00000
     11       8.7666      0.00000
     12       8.9025      0.00000
     13       9.3350      0.00000
     14      10.0863      0.00000
     15      11.6019      0.00000
     16      12.6787      0.00000

 k-point     7 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.6590      1.00000
      2      -8.7458      1.00000
      3      -7.3634      1.00000
      4      -5.4882      1.00000
      5      -3.0934      1.00000
      6      -0.3413      1.00000
      7       2.8089      1.00205
      8       5.6204     -0.00000
      9       6.3711     -0.00000
     10       8.0260     -0.00000
     11       8.7666      0.00000
     12       8.9025      0.00000
     13       9.3350      0.00000
     14      10.0863      0.00000
     15      11.6019      0.00000
     16      12.4178      0.00000

 k-point     8 :       0.3000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1538      1.00000
      2      -7.2390      1.00000
      3      -5.8511      1.00000
      4      -3.9680      1.00000
      5      -1.5613      1.00000
      6       1.1254      1.00000
      7       3.5801     -0.02807
      8       4.4342     -0.00000
      9       5.0299     -0.00000
     10       6.0946     -0.00000
     11       7.0810     -0.00000
     12       7.6596     -0.00000
     13       7.8489     -0.00000
     14       9.7489      0.00000
     15      10.1256      0.00000
     16      10.3601      0.00000

 k-point     9 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1538      1.00000
      2      -7.2390      1.00000
      3      -5.8511      1.00000
      4      -3.9680      1.00000
      5      -1.5613      1.00000
      6       1.1254      1.00000
      7       3.5801     -0.02807
      8       4.4342     -0.00000
      9       5.0299     -0.00000
     10       6.0946     -0.00000
     11       7.0810     -0.00000
     12       7.6596     -0.00000
     13       7.8489     -0.00000
     14       9.7489      0.00000
     15      10.1256      0.00000
     16      10.3601      0.00000

 k-point    10 :       0.0000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.1538      1.00000
      2      -7.2390      1.00000
      3      -5.8511      1.00000
      4      -3.9680      1.00000
      5      -1.5613      1.00000
      6       1.1254      1.00000
      7       3.5801     -0.02807
      8       4.4342     -0.00000
      9       5.0299     -0.00000
     10       6.0946     -0.00000
     11       7.0810     -0.00000
     12       7.6596     -0.00000
     13       7.8489     -0.00000
     14       9.7489      0.00000
     15      10.1256      0.00000
     16      10.3601      0.00000

 k-point    11 :       0.4000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0395      1.00000
      2      -5.1242      1.00000
      3      -3.7350      1.00000
      4      -1.8702      1.00000
      5      -0.0999      1.00000
      6       0.3584      1.00000
      7       1.2186      1.00000
      8       2.4765      1.00000
      9       3.4006      0.08376
     10       4.2314     -0.00000
     11       6.2252     -0.00000
     12       6.5619     -0.00000
     13       8.5984     -0.00000
     14       9.0257      0.00000
     15       9.3919      0.00000
     16      10.5332      0.00000

 k-point    12 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0395      1.00000
      2      -5.1242      1.00000
      3      -3.7350      1.00000
      4      -1.8702      1.00000
      5      -0.0999      1.00000
      6       0.3584      1.00000
      7       1.2186      1.00000
      8       2.4765      1.00000
      9       3.4006      0.08376
     10       4.2314     -0.00000
     11       6.2252     -0.00000
     12       6.5619     -0.00000
     13       8.5984     -0.00000
     14       9.0257      0.00000
     15       9.3919      0.00000
     16      10.5400      0.00000

 k-point    13 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.0395      1.00000
      2      -5.1242      1.00000
      3      -3.7350      1.00000
      4      -1.8702      1.00000
      5      -0.0999      1.00000
      6       0.3584      1.00000
      7       1.2186      1.00000
      8       2.4765      1.00000
      9       3.4006      0.08376
     10       4.2314     -0.00000
     11       6.2252     -0.00000
     12       6.5619     -0.00000
     13       8.5984     -0.00000
     14       9.0257      0.00000
     15       9.3919      0.00000
     16      10.5307      0.00000

 k-point    14 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3305      1.00000
      2      -3.2966      1.00000
      3      -2.4224      1.00000
      4      -2.4034      1.00000
      5      -1.2722      1.00000
      6      -0.8670      1.00000
      7       0.6790      1.00000
      8       1.3851      1.00000
      9       3.3826      0.12945
     10       3.4904     -0.02888
     11       5.7100     -0.00000
     12       6.0367     -0.00000
     13       8.3738     -0.00000
     14       8.8565      0.00000
     15      10.2934      0.00000
     16      10.5653      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3305      1.00000
      2      -3.2966      1.00000
      3      -2.4224      1.00000
      4      -2.4034      1.00000
      5      -1.2722      1.00000
      6      -0.8670      1.00000
      7       0.6790      1.00000
      8       1.3851      1.00000
      9       3.3826      0.12945
     10       3.4904     -0.02888
     11       5.7100     -0.00000
     12       6.0367     -0.00000
     13       8.3738     -0.00000
     14       8.8565      0.00000
     15      10.2930      0.00000
     16      10.5618      0.00000

 k-point    16 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3305      1.00000
      2      -3.2966      1.00000
      3      -2.4224      1.00000
      4      -2.4034      1.00000
      5      -1.2722      1.00000
      6      -0.8670      1.00000
      7       0.6790      1.00000
      8       1.3851      1.00000
      9       3.3826      0.12945
     10       3.4904     -0.02888
     11       5.7100     -0.00000
     12       6.0367     -0.00000
     13       8.3738     -0.00000
     14       8.8565      0.00000
     15      10.2931      0.00000
     16      10.5618      0.00000

 k-point    17 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9596      1.00000
      2      -9.0468      1.00000
      3      -7.6657      1.00000
      4      -5.7927      1.00000
      5      -3.4032      1.00000
      6      -0.6432      1.00000
      7       2.5188      1.00000
      8       5.3909     -0.00000
      9       6.1310     -0.00000
     10       8.6043     -0.00000
     11       8.6251     -0.00000
     12      10.5083      0.00000
     13      10.5569      0.00000
     14      11.0510      0.00000
     15      11.2034      0.00000
     16      12.0647      0.00000

 k-point    18 :       0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -9.9596      1.00000
      2      -9.0468      1.00000
      3      -7.6657      1.00000
      4      -5.7927      1.00000
      5      -3.4032      1.00000
      6      -0.6432      1.00000
      7       2.5188      1.00000
      8       5.3909     -0.00000
      9       6.1310     -0.00000
     10       8.6043     -0.00000
     11       8.6251     -0.00000
     12      10.5083      0.00000
     13      10.5569      0.00000
     14      11.0510      0.00000
     15      11.2035      0.00000
     16      12.0631      0.00000

 k-point    19 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -9.9596      1.00000
      2      -9.0468      1.00000
      3      -7.6657      1.00000
      4      -5.7927      1.00000
      5      -3.4032      1.00000
      6      -0.6432      1.00000
      7       2.5188      1.00000
      8       5.3909     -0.00000
      9       6.1310     -0.00000
     10       8.6043     -0.00000
     11       8.6251     -0.00000
     12      10.5083      0.00000
     13      10.5569      0.00000
     14      11.0510      0.00000
     15      11.2034      0.00000
     16      12.0710      0.00000

 k-point    20 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7561      1.00000
      2      -7.8420      1.00000
      3      -6.4563      1.00000
      4      -4.5754      1.00000
      5      -2.1693      1.00000
      6       0.5549      1.00000
      7       3.6262     -0.01771
      8       5.8675     -0.00000
      9       6.7056     -0.00000
     10       7.0652     -0.00000
     11       7.2060     -0.00000
     12       8.2389     -0.00000
     13       8.8217      0.00000
     14       9.4045      0.00000
     15       9.7858      0.00000
     16       9.9600      0.00000

 k-point    21 :       0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7561      1.00000
      2      -7.8420      1.00000
      3      -6.4563      1.00000
      4      -4.5754      1.00000
      5      -2.1693      1.00000
      6       0.5549      1.00000
      7       3.6262     -0.01771
      8       5.8675     -0.00000
      9       6.7056     -0.00000
     10       7.0652     -0.00000
     11       7.2060     -0.00000
     12       8.2389     -0.00000
     13       8.8217      0.00000
     14       9.4046      0.00000
     15       9.7878      0.00000
     16       9.9598      0.00000

 k-point    22 :      -0.1000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7561      1.00000
      2      -7.8420      1.00000
      3      -6.4563      1.00000
      4      -4.5754      1.00000
      5      -2.1693      1.00000
      6       0.5549      1.00000
      7       3.6262     -0.01771
      8       5.8675     -0.00000
      9       6.7056     -0.00000
     10       7.0652     -0.00000
     11       7.2060     -0.00000
     12       8.2389     -0.00000
     13       8.8217      0.00000
     14       9.4070      0.00000
     15       9.7878      0.00000
     16       9.9690      0.00000

 k-point    23 :       0.2000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -8.7561      1.00000
      2      -7.8420      1.00000
      3      -6.4563      1.00000
      4      -4.5754      1.00000
      5      -2.1693      1.00000
      6       0.5549      1.00000
      7       3.6262     -0.01771
      8       5.8675     -0.00000
      9       6.7056     -0.00000
     10       7.0652     -0.00000
     11       7.2060     -0.00000
     12       8.2389     -0.00000
     13       8.8217      0.00000
     14       9.4052      0.00000
     15       9.7875      0.00000
     16       9.9715      0.00000

 k-point    24 :      -0.1000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -8.7561      1.00000
      2      -7.8420      1.00000
      3      -6.4563      1.00000
      4      -4.5754      1.00000
      5      -2.1693      1.00000
      6       0.5549      1.00000
      7       3.6262     -0.01771
      8       5.8675     -0.00000
      9       6.7056     -0.00000
     10       7.0652     -0.00000
     11       7.2060     -0.00000
     12       8.2389     -0.00000
     13       8.8217      0.00000
     14       9.4045      0.00000
     15       9.7833      0.00000
     16       9.9683      0.00000

 k-point    25 :      -0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -8.7561      1.00000
      2      -7.8420      1.00000
      3      -6.4563      1.00000
      4      -4.5754      1.00000
      5      -2.1693      1.00000
      6       0.5549      1.00000
      7       3.6262     -0.01771
      8       5.8675     -0.00000
      9       6.7056     -0.00000
     10       7.0652     -0.00000
     11       7.2060     -0.00000
     12       8.2389     -0.00000
     13       8.8217      0.00000
     14       9.4046      0.00000
     15       9.7902      0.00000
     16       9.9580      0.00000

 k-point    26 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9460      1.00000
      2      -6.0307      1.00000
      3      -4.6408      1.00000
      4      -2.7586      1.00000
      5      -0.3818      1.00000
      6       1.8330      1.00000
      7       2.4719      1.00000
      8       3.2425      0.66426
      9       4.4441     -0.00000
     10       5.4835     -0.00000
     11       6.1484     -0.00000
     12       7.4882     -0.00000
     13       8.0937     -0.00000
     14       8.3934     -0.00000
     15       8.7008     -0.00000
     16       8.9273      0.00000

 k-point    27 :       0.3000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9460      1.00000
      2      -6.0307      1.00000
      3      -4.6408      1.00000
      4      -2.7586      1.00000
      5      -0.3818      1.00000
      6       1.8330      1.00000
      7       2.4719      1.00000
      8       3.2425      0.66426
      9       4.4441     -0.00000
     10       5.4835     -0.00000
     11       6.1484     -0.00000
     12       7.4882     -0.00000
     13       8.0937     -0.00000
     14       8.3934     -0.00000
     15       8.7008     -0.00000
     16       8.9273      0.00000

 k-point    28 :      -0.1000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9460      1.00000
      2      -6.0307      1.00000
      3      -4.6408      1.00000
      4      -2.7586      1.00000
      5      -0.3818      1.00000
      6       1.8330      1.00000
      7       2.4719      1.00000
      8       3.2425      0.66426
      9       4.4441     -0.00000
     10       5.4835     -0.00000
     11       6.1484     -0.00000
     12       7.4882     -0.00000
     13       8.0937     -0.00000
     14       8.3934     -0.00000
     15       8.7008     -0.00000
     16       8.9273      0.00000

 k-point    29 :       0.3000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.9460      1.00000
      2      -6.0307      1.00000
      3      -4.6408      1.00000
      4      -2.7586      1.00000
      5      -0.3818      1.00000
      6       1.8330      1.00000
      7       2.4719      1.00000
      8       3.2425      0.66426
      9       4.4441     -0.00000
     10       5.4835     -0.00000
     11       6.1484     -0.00000
     12       7.4882     -0.00000
     13       8.0937     -0.00000
     14       8.3934     -0.00000
     15       8.7008     -0.00000
     16       8.9273      0.00000

 k-point    30 :      -0.1000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -6.9460      1.00000
      2      -6.0307      1.00000
      3      -4.6408      1.00000
      4      -2.7586      1.00000
      5      -0.3818      1.00000
      6       1.8330      1.00000
      7       2.4719      1.00000
      8       3.2425      0.66426
      9       4.4441     -0.00000
     10       5.4835     -0.00000
     11       6.1484     -0.00000
     12       7.4882     -0.00000
     13       8.0937     -0.00000
     14       8.3934     -0.00000
     15       8.7008     -0.00000
     16       8.9273      0.00000

 k-point    31 :      -0.4000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -6.9460      1.00000
      2      -6.0307      1.00000
      3      -4.6408      1.00000
      4      -2.7586      1.00000
      5      -0.3818      1.00000
      6       1.8330      1.00000
      7       2.4719      1.00000
      8       3.2425      0.66426
      9       4.4441     -0.00000
     10       5.4835     -0.00000
     11       6.1484     -0.00000
     12       7.4882     -0.00000
     13       8.0937     -0.00000
     14       8.3934     -0.00000
     15       8.7008     -0.00000
     16       8.9273      0.00000

 k-point    32 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5227      1.00000
      2      -3.6118      1.00000
      3      -2.2393      1.00000
      4      -1.5038      1.00000
      5      -0.7428      1.00000
      6      -0.3402      1.00000
      7       0.9029      1.00000
      8       2.2925      1.00000
      9       2.8562      1.00514
     10       4.7181     -0.00000
     11       5.0723     -0.00000
     12       6.9341     -0.00000
     13       7.4667     -0.00000
     14       7.7785     -0.00000
     15       8.4268     -0.00000
     16       9.3347      0.00000

 k-point    33 :       0.4000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5227      1.00000
      2      -3.6118      1.00000
      3      -2.2393      1.00000
      4      -1.5038      1.00000
      5      -0.7428      1.00000
      6      -0.3402      1.00000
      7       0.9029      1.00000
      8       2.2925      1.00000
      9       2.8562      1.00514
     10       4.7181     -0.00000
     11       5.0723     -0.00000
     12       6.9341     -0.00000
     13       7.4667     -0.00000
     14       7.7785     -0.00000
     15       8.4268     -0.00000
     16       9.3367      0.00000

 k-point    34 :      -0.1000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5227      1.00000
      2      -3.6118      1.00000
      3      -2.2393      1.00000
      4      -1.5038      1.00000
      5      -0.7428      1.00000
      6      -0.3402      1.00000
      7       0.9029      1.00000
      8       2.2925      1.00000
      9       2.8562      1.00514
     10       4.7181     -0.00000
     11       5.0723     -0.00000
     12       6.9341     -0.00000
     13       7.4667     -0.00000
     14       7.7785     -0.00000
     15       8.4268     -0.00000
     16       9.3369      0.00000

 k-point    35 :       0.4000   -0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5227      1.00000
      2      -3.6118      1.00000
      3      -2.2393      1.00000
      4      -1.5038      1.00000
      5      -0.7428      1.00000
      6      -0.3402      1.00000
      7       0.9029      1.00000
      8       2.2925      1.00000
      9       2.8562      1.00514
     10       4.7181     -0.00000
     11       5.0723     -0.00000
     12       6.9341     -0.00000
     13       7.4667     -0.00000
     14       7.7785     -0.00000
     15       8.4268     -0.00000
     16       9.3343      0.00000

 k-point    36 :      -0.1000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.5227      1.00000
      2      -3.6118      1.00000
      3      -2.2393      1.00000
      4      -1.5038      1.00000
      5      -0.7428      1.00000
      6      -0.3402      1.00000
      7       0.9029      1.00000
      8       2.2925      1.00000
      9       2.8562      1.00514
     10       4.7181     -0.00000
     11       5.0723     -0.00000
     12       6.9341     -0.00000
     13       7.4667     -0.00000
     14       7.7785     -0.00000
     15       8.4268     -0.00000
     16       9.3342      0.00000

 k-point    37 :       0.5000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.5227      1.00000
      2      -3.6118      1.00000
      3      -2.2393      1.00000
      4      -1.5038      1.00000
      5      -0.7428      1.00000
      6      -0.3402      1.00000
      7       0.9029      1.00000
      8       2.2925      1.00000
      9       2.8562      1.00514
     10       4.7181     -0.00000
     11       5.0723     -0.00000
     12       6.9341     -0.00000
     13       7.4667     -0.00000
     14       7.7785     -0.00000
     15       8.4268     -0.00000
     16       9.3352      0.00000

 k-point    38 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2474      1.00000
      2      -6.3324      1.00000
      3      -4.9433      1.00000
      4      -3.0587      1.00000
      5      -0.6592      1.00000
      6       1.9757      1.00000
      7       4.2827     -0.00000
      8       4.7072     -0.00000
      9       5.3088     -0.00000
     10       5.5915     -0.00000
     11       6.0940     -0.00000
     12       6.6070     -0.00000
     13       7.1341     -0.00000
     14       7.8363     -0.00000
     15       8.4062     -0.00000
     16       8.7038     -0.00000

 k-point    39 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -7.2474      1.00000
      2      -6.3324      1.00000
      3      -4.9433      1.00000
      4      -3.0587      1.00000
      5      -0.6592      1.00000
      6       1.9757      1.00000
      7       4.2827     -0.00000
      8       4.7072     -0.00000
      9       5.3088     -0.00000
     10       5.5915     -0.00000
     11       6.0940     -0.00000
     12       6.6070     -0.00000
     13       7.1341     -0.00000
     14       7.8363     -0.00000
     15       8.4060     -0.00000
     16       8.6902     -0.00000

 k-point    40 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -7.2474      1.00000
      2      -6.3324      1.00000
      3      -4.9433      1.00000
      4      -3.0587      1.00000
      5      -0.6592      1.00000
      6       1.9757      1.00000
      7       4.2827     -0.00000
      8       4.7072     -0.00000
      9       5.3088     -0.00000
     10       5.5915     -0.00000
     11       6.0940     -0.00000
     12       6.6070     -0.00000
     13       7.1341     -0.00000
     14       7.8363     -0.00000
     15       8.4060     -0.00000
     16       8.7423      0.00000

 k-point    41 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1258      1.00000
      2      -4.2132      1.00000
      3      -2.8303      1.00000
      4      -0.9766      1.00000
      5       0.7946      1.00000
      6       1.2247      1.00000
      7       2.0701      1.00000
      8       3.2450      0.65467
      9       3.7322     -0.00328
     10       4.2805     -0.00000
     11       4.7195     -0.00000
     12       5.1823     -0.00000
     13       6.2436     -0.00000
     14       7.2461     -0.00000
     15       7.5840     -0.00000
     16       7.9846     -0.00000

 k-point    42 :       0.3000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1258      1.00000
      2      -4.2132      1.00000
      3      -2.8303      1.00000
      4      -0.9766      1.00000
      5       0.7946      1.00000
      6       1.2247      1.00000
      7       2.0701      1.00000
      8       3.2450      0.65467
      9       3.7322     -0.00328
     10       4.2805     -0.00000
     11       4.7195     -0.00000
     12       5.1823     -0.00000
     13       6.2436     -0.00000
     14       7.2461     -0.00000
     15       7.5840     -0.00000
     16       7.9846     -0.00000

 k-point    43 :      -0.2000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1258      1.00000
      2      -4.2132      1.00000
      3      -2.8303      1.00000
      4      -0.9766      1.00000
      5       0.7946      1.00000
      6       1.2247      1.00000
      7       2.0701      1.00000
      8       3.2450      0.65467
      9       3.7322     -0.00328
     10       4.2805     -0.00000
     11       4.7195     -0.00000
     12       5.1823     -0.00000
     13       6.2436     -0.00000
     14       7.2461     -0.00000
     15       7.5840     -0.00000
     16       7.9846     -0.00000

 k-point    44 :       0.3000   -0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1258      1.00000
      2      -4.2132      1.00000
      3      -2.8303      1.00000
      4      -0.9766      1.00000
      5       0.7946      1.00000
      6       1.2247      1.00000
      7       2.0701      1.00000
      8       3.2450      0.65467
      9       3.7322     -0.00328
     10       4.2805     -0.00000
     11       4.7195     -0.00000
     12       5.1823     -0.00000
     13       6.2436     -0.00000
     14       7.2461     -0.00000
     15       7.5840     -0.00000
     16       7.9846     -0.00000

 k-point    45 :      -0.2000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1258      1.00000
      2      -4.2132      1.00000
      3      -2.8303      1.00000
      4      -0.9766      1.00000
      5       0.7946      1.00000
      6       1.2247      1.00000
      7       2.0701      1.00000
      8       3.2450      0.65467
      9       3.7322     -0.00328
     10       4.2805     -0.00000
     11       4.7195     -0.00000
     12       5.1823     -0.00000
     13       6.2436     -0.00000
     14       7.2461     -0.00000
     15       7.5840     -0.00000
     16       7.9846     -0.00000

 k-point    46 :       0.5000   -0.3000    0.0000
  band No.  band energies     occupation 
      1      -5.1258      1.00000
      2      -4.2132      1.00000
      3      -2.8303      1.00000
      4      -0.9766      1.00000
      5       0.7946      1.00000
      6       1.2247      1.00000
      7       2.0701      1.00000
      8       3.2450      0.65467
      9       3.7322     -0.00328
     10       4.2805     -0.00000
     11       4.7195     -0.00000
     12       5.1823     -0.00000
     13       6.2436     -0.00000
     14       7.2461     -0.00000
     15       7.5840     -0.00000
     16       7.9846     -0.00000

 k-point    47 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -2.4137      1.00000
      2      -2.3756      1.00000
      3      -1.5082      1.00000
      4      -1.4985      1.00000
      5      -0.3884      1.00000
      6       0.0159      1.00000
      7       1.5387      1.00000
      8       2.2229      1.00000
      9       3.3834      0.12579
     10       3.6937     -0.00661
     11       4.4133     -0.00000
     12       5.1239     -0.00000
     13       6.0891     -0.00000
     14       6.6801     -0.00000
     15       6.9345     -0.00000
     16       7.6774     -0.00000

 k-point    48 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4137      1.00000
      2      -2.3756      1.00000
      3      -1.5082      1.00000
      4      -1.4985      1.00000
      5      -0.3884      1.00000
      6       0.0159      1.00000
      7       1.5387      1.00000
      8       2.2229      1.00000
      9       3.3834      0.12579
     10       3.6937     -0.00661
     11       4.4133     -0.00000
     12       5.1239     -0.00000
     13       6.0891     -0.00000
     14       6.6801     -0.00000
     15       6.9345     -0.00000
     16       7.6774     -0.00000

 k-point    49 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4137      1.00000
      2      -2.3756      1.00000
      3      -1.5082      1.00000
      4      -1.4985      1.00000
      5      -0.3884      1.00000
      6       0.0159      1.00000
      7       1.5387      1.00000
      8       2.2229      1.00000
      9       3.3834      0.12579
     10       3.6937     -0.00661
     11       4.4133     -0.00000
     12       5.1239     -0.00000
     13       6.0891     -0.00000
     14       6.6801     -0.00000
     15       6.9345     -0.00000
     16       7.6774     -0.00000

 k-point    50 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6913      1.00000
      2      -1.7954      1.00000
      3      -0.4669      1.00000
      4       0.2863      1.00000
      5       0.3368      1.00000
      6       0.9398      1.00000
      7       1.1303      1.00000
      8       1.4211      1.00000
      9       2.5515      1.00000
     10       2.5804      1.00000
     11       4.4180     -0.00000
     12       4.4636     -0.00000
     13       5.0790     -0.00000
     14       6.4645     -0.00000
     15       6.9571     -0.00000
     16       6.9874     -0.00000

 k-point    51 :       0.3000   -0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.6913      1.00000
      2      -1.7954      1.00000
      3      -0.4669      1.00000
      4       0.2863      1.00000
      5       0.3368      1.00000
      6       0.9398      1.00000
      7       1.1303      1.00000
      8       1.4211      1.00000
      9       2.5515      1.00000
     10       2.5804      1.00000
     11       4.4180     -0.00000
     12       4.4636     -0.00000
     13       5.0790     -0.00000
     14       6.4645     -0.00000
     15       6.9571     -0.00000
     16       6.9874     -0.00000

 k-point    52 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.6913      1.00000
      2      -1.7954      1.00000
      3      -0.4669      1.00000
      4       0.2863      1.00000
      5       0.3368      1.00000
      6       0.9398      1.00000
      7       1.1303      1.00000
      8       1.4211      1.00000
      9       2.5515      1.00000
     10       2.5804      1.00000
     11       4.4180     -0.00000
     12       4.4636     -0.00000
     13       5.0790     -0.00000
     14       6.4645     -0.00000
     15       6.9571     -0.00000
     16       6.9874     -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
117.635 -62.820   0.000  -0.054  -0.000  -0.000  -0.026   0.000
-62.820  33.548  -0.000   0.020   0.000   0.000   0.016  -0.000
  0.000  -0.000   2.103  -0.000  -0.000  -0.326   0.000   0.000
 -0.054   0.020  -0.000   1.638   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
 -0.026   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    200.6621: real time    202.0813
    FORNL :  cpu time      0.4540: real time      0.4588
    FORCOR:  cpu time      1.9690: real time      1.9797
    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
 -----------------------------------------------------------------------------------------------
   -.149E-06 0.336E-07 0.182E+03   0.436E-13 0.276E-13 -.181E+03   0.631E-07 -.161E-06 -.127E+01
   -.600E-06 0.338E-06 0.899E+02   -.319E-14 0.215E-14 -.901E+02   0.470E-06 0.654E-08 0.189E+00
   0.124E-05 0.989E-06 -.124E+01   -.133E-12 -.783E-13 0.118E+01   -.869E-06 -.924E-06 0.142E+00
   -.721E-06 -.425E-06 -.907E+02   0.127E-12 0.746E-13 0.908E+02   0.652E-06 0.111E-06 -.118E+00
   0.522E-06 -.152E-05 -.180E+03   -.437E-13 -.229E-13 0.179E+03   -.448E-06 0.157E-05 0.106E+01
 -----------------------------------------------------------------------------------------------
   -.378E-06 -.101E-05 -.184E-01   -.971E-14 0.313E-14 -.568E-13   -.132E-06 0.606E-06 -.809E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000      0.000000     -0.119288
      0.00000      0.00000      2.33311        -0.000000      0.000000      0.043100
      1.42873      0.82488      4.66621        -0.000000     -0.000000      0.083469
      2.85746      1.64976      7.02830        -0.000000     -0.000000     -0.004698
      0.00000      0.00000      9.40769         0.000000      0.000000     -0.002582
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000     -0.018419


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89794794 eV

  energy  without entropy=      -13.88835908  energy(sigma->0) =      -13.89475165
 
 d Force =-0.5864420E-05[-0.416E-05,-0.757E-05]  d Energy =-0.1540640E-05-0.432E-05
 d Force = 0.1553049E+00[ 0.155E+00, 0.155E+00]  d Ewald  = 0.1553049E+00-0.791E-10


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


    POTLOK:  cpu time      1.9541: real time      1.9650


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.139E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.5116
 eigenvalue spectrum of G is  2.5116  2.5116


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time   3260.1288: real time   3288.0374
    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):    52639.777
                            User time (sec):    49984.978
                          System time (sec):     2654.799
                         Elapsed time (sec):    53081.126
  
                   Maximum memory used (kb):      278976.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       512016
                          Major page faults:          134
                 Voluntary context switches:         3704
