 vasp.6.3.2 27Jun22 (build Jan 30 2023 11:23:05) complex                        
  
 executed on             LinuxIFC date 2023.02.23  13:34:23
 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   SYSTEM = Al Lattice Relaxation  HSE06-1/2x vdW-DF2, 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   2 2.86   4 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:   11   11    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.031814653 -0.018368198  0.000000000     0.090909091  0.000000000  0.000000000
     0.000000000  0.036736397  0.000000000     0.000000000  0.090909091  0.000000000
     0.000000000  0.000000000  0.051726569     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.036736397  0.036736397  0.051726569

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     61 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.090909 -0.000000  0.000000      2.000000
  0.090909  0.090909  0.000000      2.000000
  0.000000  0.090909  0.000000      2.000000
  0.181818  0.000000  0.000000      2.000000
  0.181818  0.181818  0.000000      2.000000
  0.000000  0.181818  0.000000      2.000000
  0.272727  0.000000  0.000000      2.000000
  0.272727  0.272727  0.000000      2.000000
  0.000000  0.272727  0.000000      2.000000
  0.363636 -0.000000  0.000000      2.000000
  0.363636  0.363636  0.000000      2.000000
  0.000000  0.363636  0.000000      2.000000
  0.454545 -0.000000  0.000000      2.000000
  0.454545  0.454545  0.000000      2.000000
  0.000000  0.454545  0.000000      2.000000
  0.181818  0.090909  0.000000      2.000000
  0.090909  0.181818  0.000000      2.000000
 -0.090909  0.090909  0.000000      2.000000
  0.272727  0.090909  0.000000      2.000000
  0.181818  0.272727  0.000000      2.000000
 -0.090909  0.181818  0.000000      2.000000
  0.181818 -0.090909  0.000000      2.000000
 -0.090909 -0.272727  0.000000      2.000000
 -0.272727 -0.181818  0.000000      2.000000
  0.363636  0.090909  0.000000      2.000000
  0.272727  0.363636  0.000000      2.000000
 -0.090909  0.272727  0.000000      2.000000
  0.272727 -0.090909  0.000000      2.000000
 -0.090909 -0.363636  0.000000      2.000000
 -0.363636 -0.272727  0.000000      2.000000
  0.454545  0.090909  0.000000      2.000000
  0.363636  0.454545  0.000000      2.000000
 -0.090909  0.363636  0.000000      2.000000
  0.363636 -0.090909  0.000000      2.000000
 -0.090909 -0.454545  0.000000      2.000000
 -0.454545 -0.363636  0.000000      2.000000
 -0.454545  0.090909  0.000000      2.000000
  0.454545 -0.454545  0.000000      2.000000
 -0.090909  0.454545  0.000000      2.000000
  0.363636  0.181818  0.000000      2.000000
  0.181818  0.363636  0.000000      2.000000
 -0.181818  0.181818  0.000000      2.000000
  0.454545  0.181818  0.000000      2.000000
  0.272727  0.454545  0.000000      2.000000
 -0.181818  0.272727  0.000000      2.000000
  0.272727 -0.181818  0.000000      2.000000
 -0.181818 -0.454545  0.000000      2.000000
 -0.454545 -0.272727  0.000000      2.000000
 -0.454545  0.181818  0.000000      2.000000
  0.363636 -0.454545  0.000000      2.000000
 -0.181818  0.363636  0.000000      2.000000
  0.363636 -0.181818  0.000000      2.000000
 -0.181818  0.454545  0.000000      2.000000
  0.454545 -0.363636  0.000000      2.000000
 -0.454545  0.272727  0.000000      2.000000
  0.272727 -0.454545  0.000000      2.000000
 -0.272727  0.272727  0.000000      2.000000
 -0.363636  0.272727  0.000000      2.000000
  0.363636 -0.363636  0.000000      2.000000
 -0.272727  0.363636  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.031815 -0.018368  0.000000      2.000000
  0.031815  0.018368  0.000000      2.000000
  0.000000  0.036736  0.000000      2.000000
  0.063629 -0.036736  0.000000      2.000000
  0.063629  0.036736  0.000000      2.000000
  0.000000  0.073473  0.000000      2.000000
  0.095444 -0.055105  0.000000      2.000000
  0.095444  0.055105  0.000000      2.000000
  0.000000  0.110209  0.000000      2.000000
  0.127259 -0.073473  0.000000      2.000000
  0.127259  0.073473  0.000000      2.000000
  0.000000  0.146946  0.000000      2.000000
  0.159073 -0.091841  0.000000      2.000000
  0.159073  0.091841  0.000000      2.000000
  0.000000  0.183682  0.000000      2.000000
  0.063629  0.000000  0.000000      2.000000
  0.031815  0.055105  0.000000      2.000000
 -0.031815  0.055105  0.000000      2.000000
  0.095444 -0.018368  0.000000      2.000000
  0.063629  0.073473  0.000000      2.000000
 -0.031815  0.091841  0.000000      2.000000
  0.063629 -0.073473  0.000000      2.000000
 -0.031815 -0.091841  0.000000      2.000000
 -0.095444 -0.018368  0.000000      2.000000
  0.127259 -0.036736  0.000000      2.000000
  0.095444  0.091841  0.000000      2.000000
 -0.031815  0.128577  0.000000      2.000000
  0.095444 -0.091841  0.000000      2.000000
 -0.031815 -0.128577  0.000000      2.000000
 -0.127259 -0.036736  0.000000      2.000000
  0.159073 -0.055105  0.000000      2.000000
  0.127259  0.110209  0.000000      2.000000
 -0.031815  0.165314  0.000000      2.000000
  0.127259 -0.110209  0.000000      2.000000
 -0.031815 -0.165314  0.000000      2.000000
 -0.159073 -0.055105  0.000000      2.000000
 -0.159073  0.128577  0.000000      2.000000
  0.159073 -0.275523  0.000000      2.000000
 -0.031815  0.202050  0.000000      2.000000
  0.127259 -0.000000  0.000000      2.000000
  0.063629  0.110209  0.000000      2.000000
 -0.063629  0.110209  0.000000      2.000000
  0.159073 -0.018368  0.000000      2.000000
  0.095444  0.128577  0.000000      2.000000
 -0.063629  0.146946  0.000000      2.000000
  0.095444 -0.128577  0.000000      2.000000
 -0.063629 -0.146946  0.000000      2.000000
 -0.159073 -0.018368  0.000000      2.000000
 -0.159073  0.165314  0.000000      2.000000
  0.127259 -0.257155  0.000000      2.000000
 -0.063629  0.183682  0.000000      2.000000
  0.127259 -0.146946  0.000000      2.000000
 -0.063629  0.220418  0.000000      2.000000
  0.159073 -0.238787  0.000000      2.000000
 -0.159073  0.202050  0.000000      2.000000
  0.095444 -0.238787  0.000000      2.000000
 -0.095444  0.165314  0.000000      2.000000
 -0.127259  0.183682  0.000000      2.000000
  0.127259 -0.220418  0.000000      2.000000
 -0.095444  0.202050  0.000000      2.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found    121 k-points in 1st BZ
 the following    121 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.00826446   1 t-inv F
  0.090909 -0.000000  0.000000    0.00826446   2 t-inv F
  0.090909  0.090909  0.000000    0.00826446   3 t-inv F
  0.000000  0.090909  0.000000    0.00826446   4 t-inv F
  0.181818  0.000000  0.000000    0.00826446   5 t-inv F
  0.181818  0.181818  0.000000    0.00826446   6 t-inv F
  0.000000  0.181818  0.000000    0.00826446   7 t-inv F
  0.272727  0.000000  0.000000    0.00826446   8 t-inv F
  0.272727  0.272727  0.000000    0.00826446   9 t-inv F
  0.000000  0.272727  0.000000    0.00826446  10 t-inv F
  0.363636 -0.000000  0.000000    0.00826446  11 t-inv F
  0.363636  0.363636  0.000000    0.00826446  12 t-inv F
  0.000000  0.363636  0.000000    0.00826446  13 t-inv F
  0.454545 -0.000000  0.000000    0.00826446  14 t-inv F
  0.454545  0.454545  0.000000    0.00826446  15 t-inv F
  0.000000  0.454545  0.000000    0.00826446  16 t-inv F
  0.181818  0.090909  0.000000    0.00826446  17 t-inv F
  0.090909  0.181818  0.000000    0.00826446  18 t-inv F
 -0.090909  0.090909  0.000000    0.00826446  19 t-inv F
  0.272727  0.090909  0.000000    0.00826446  20 t-inv F
  0.181818  0.272727  0.000000    0.00826446  21 t-inv F
 -0.090909  0.181818  0.000000    0.00826446  22 t-inv F
  0.181818 -0.090909  0.000000    0.00826446  23 t-inv F
 -0.090909 -0.272727  0.000000    0.00826446  24 t-inv F
 -0.272727 -0.181818  0.000000    0.00826446  25 t-inv F
  0.363636  0.090909  0.000000    0.00826446  26 t-inv F
  0.272727  0.363636  0.000000    0.00826446  27 t-inv F
 -0.090909  0.272727  0.000000    0.00826446  28 t-inv F
  0.272727 -0.090909  0.000000    0.00826446  29 t-inv F
 -0.090909 -0.363636  0.000000    0.00826446  30 t-inv F
 -0.363636 -0.272727  0.000000    0.00826446  31 t-inv F
  0.454545  0.090909  0.000000    0.00826446  32 t-inv F
  0.363636  0.454545  0.000000    0.00826446  33 t-inv F
 -0.090909  0.363636  0.000000    0.00826446  34 t-inv F
  0.363636 -0.090909  0.000000    0.00826446  35 t-inv F
 -0.090909 -0.454545  0.000000    0.00826446  36 t-inv F
 -0.454545 -0.363636  0.000000    0.00826446  37 t-inv F
 -0.454545  0.090909  0.000000    0.00826446  38 t-inv F
  0.454545 -0.454545  0.000000    0.00826446  39 t-inv F
 -0.090909  0.454545  0.000000    0.00826446  40 t-inv F
  0.363636  0.181818  0.000000    0.00826446  41 t-inv F
  0.181818  0.363636  0.000000    0.00826446  42 t-inv F
 -0.181818  0.181818  0.000000    0.00826446  43 t-inv F
  0.454545  0.181818  0.000000    0.00826446  44 t-inv F
  0.272727  0.454545  0.000000    0.00826446  45 t-inv F
 -0.181818  0.272727  0.000000    0.00826446  46 t-inv F
  0.272727 -0.181818  0.000000    0.00826446  47 t-inv F
 -0.181818 -0.454545  0.000000    0.00826446  48 t-inv F
 -0.454545 -0.272727  0.000000    0.00826446  49 t-inv F
 -0.454545  0.181818  0.000000    0.00826446  50 t-inv F
  0.363636 -0.454545  0.000000    0.00826446  51 t-inv F
 -0.181818  0.363636  0.000000    0.00826446  52 t-inv F
  0.363636 -0.181818  0.000000    0.00826446  53 t-inv F
 -0.181818  0.454545  0.000000    0.00826446  54 t-inv F
  0.454545 -0.363636  0.000000    0.00826446  55 t-inv F
 -0.454545  0.272727  0.000000    0.00826446  56 t-inv F
  0.272727 -0.454545  0.000000    0.00826446  57 t-inv F
 -0.272727  0.272727  0.000000    0.00826446  58 t-inv F
 -0.363636  0.272727  0.000000    0.00826446  59 t-inv F
  0.363636 -0.363636  0.000000    0.00826446  60 t-inv F
 -0.272727  0.363636  0.000000    0.00826446  61 t-inv F
 -0.090909  0.000000  0.000000    0.00826446   2 t-inv T
 -0.090909 -0.090909  0.000000    0.00826446   3 t-inv T
  0.000000 -0.090909  0.000000    0.00826446   4 t-inv T
 -0.181818 -0.000000  0.000000    0.00826446   5 t-inv T
 -0.181818 -0.181818  0.000000    0.00826446   6 t-inv T
  0.000000 -0.181818  0.000000    0.00826446   7 t-inv T
 -0.272727  0.000000  0.000000    0.00826446   8 t-inv T
 -0.272727 -0.272727  0.000000    0.00826446   9 t-inv T
  0.000000 -0.272727  0.000000    0.00826446  10 t-inv T
 -0.363636  0.000000  0.000000    0.00826446  11 t-inv T
 -0.363636 -0.363636  0.000000    0.00826446  12 t-inv T
  0.000000 -0.363636  0.000000    0.00826446  13 t-inv T
 -0.454545  0.000000  0.000000    0.00826446  14 t-inv T
 -0.454545 -0.454545  0.000000    0.00826446  15 t-inv T
  0.000000 -0.454545  0.000000    0.00826446  16 t-inv T
 -0.181818 -0.090909  0.000000    0.00826446  17 t-inv T
 -0.090909 -0.181818  0.000000    0.00826446  18 t-inv T
  0.090909 -0.090909  0.000000    0.00826446  19 t-inv T
 -0.272727 -0.090909  0.000000    0.00826446  20 t-inv T
 -0.181818 -0.272727  0.000000    0.00826446  21 t-inv T
  0.090909 -0.181818  0.000000    0.00826446  22 t-inv T
 -0.181818  0.090909  0.000000    0.00826446  23 t-inv T
  0.090909  0.272727  0.000000    0.00826446  24 t-inv T
  0.272727  0.181818  0.000000    0.00826446  25 t-inv T
 -0.363636 -0.090909  0.000000    0.00826446  26 t-inv T
 -0.272727 -0.363636  0.000000    0.00826446  27 t-inv T
  0.090909 -0.272727  0.000000    0.00826446  28 t-inv T
 -0.272727  0.090909  0.000000    0.00826446  29 t-inv T
  0.090909  0.363636  0.000000    0.00826446  30 t-inv T
  0.363636  0.272727  0.000000    0.00826446  31 t-inv T
 -0.454545 -0.090909  0.000000    0.00826446  32 t-inv T
 -0.363636 -0.454545  0.000000    0.00826446  33 t-inv T
  0.090909 -0.363636  0.000000    0.00826446  34 t-inv T
 -0.363636  0.090909  0.000000    0.00826446  35 t-inv T
  0.090909  0.454545  0.000000    0.00826446  36 t-inv T
  0.454545  0.363636  0.000000    0.00826446  37 t-inv T
  0.454545 -0.090909  0.000000    0.00826446  38 t-inv T
 -0.454545  0.454545  0.000000    0.00826446  39 t-inv T
  0.090909 -0.454545  0.000000    0.00826446  40 t-inv T
 -0.363636 -0.181818  0.000000    0.00826446  41 t-inv T
 -0.181818 -0.363636  0.000000    0.00826446  42 t-inv T
  0.181818 -0.181818  0.000000    0.00826446  43 t-inv T
 -0.454545 -0.181818  0.000000    0.00826446  44 t-inv T
 -0.272727 -0.454545  0.000000    0.00826446  45 t-inv T
  0.181818 -0.272727  0.000000    0.00826446  46 t-inv T
 -0.272727  0.181818  0.000000    0.00826446  47 t-inv T
  0.181818  0.454545  0.000000    0.00826446  48 t-inv T
  0.454545  0.272727  0.000000    0.00826446  49 t-inv T
  0.454545 -0.181818  0.000000    0.00826446  50 t-inv T
 -0.363636  0.454545  0.000000    0.00826446  51 t-inv T
  0.181818 -0.363636  0.000000    0.00826446  52 t-inv T
 -0.363636  0.181818  0.000000    0.00826446  53 t-inv T
  0.181818 -0.454545  0.000000    0.00826446  54 t-inv T
 -0.454545  0.363636  0.000000    0.00826446  55 t-inv T
  0.454545 -0.272727  0.000000    0.00826446  56 t-inv T
 -0.272727  0.454545  0.000000    0.00826446  57 t-inv T
  0.272727 -0.272727  0.000000    0.00826446  58 t-inv T
  0.363636 -0.272727  0.000000    0.00826446  59 t-inv T
 -0.363636  0.363636  0.000000    0.00826446  60 t-inv T
  0.272727 -0.363636  0.000000    0.00826446  61 t-inv T


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




 Dimension of arrays:
   k-points           NKPTS =     61   k-points in BZ     NKDIM =    121   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       0.008
   0.03181465 -0.01836820  0.00000000       0.017
   0.03181465  0.01836820  0.00000000       0.017
   0.00000000  0.03673640  0.00000000       0.017
   0.06362931 -0.03673640  0.00000000       0.017
   0.06362931  0.03673640  0.00000000       0.017
   0.00000000  0.07347279  0.00000000       0.017
   0.09544396 -0.05510460  0.00000000       0.017
   0.09544396  0.05510460  0.00000000       0.017
   0.00000000  0.11020919  0.00000000       0.017
   0.12725861 -0.07347279  0.00000000       0.017
   0.12725861  0.07347279  0.00000000       0.017
   0.00000000  0.14694559  0.00000000       0.017
   0.15907326 -0.09184099  0.00000000       0.017
   0.15907326  0.09184099  0.00000000       0.017
   0.00000000  0.18368198  0.00000000       0.017
   0.06362931  0.00000000  0.00000000       0.017
   0.03181465  0.05510460  0.00000000       0.017
  -0.03181465  0.05510460  0.00000000       0.017
   0.09544396 -0.01836820  0.00000000       0.017
   0.06362931  0.07347279  0.00000000       0.017
  -0.03181465  0.09184099  0.00000000       0.017
   0.06362931 -0.07347279  0.00000000       0.017
  -0.03181465 -0.09184099  0.00000000       0.017
  -0.09544396 -0.01836820  0.00000000       0.017
   0.12725861 -0.03673640  0.00000000       0.017
   0.09544396  0.09184099  0.00000000       0.017
  -0.03181465  0.12857739  0.00000000       0.017
   0.09544396 -0.09184099  0.00000000       0.017
  -0.03181465 -0.12857739  0.00000000       0.017
  -0.12725861 -0.03673640  0.00000000       0.017
   0.15907326 -0.05510460  0.00000000       0.017
   0.12725861  0.11020919  0.00000000       0.017
  -0.03181465  0.16531379  0.00000000       0.017
   0.12725861 -0.11020919  0.00000000       0.017
  -0.03181465 -0.16531379  0.00000000       0.017
  -0.15907326 -0.05510460  0.00000000       0.017
  -0.15907326  0.12857739  0.00000000       0.017
   0.15907326 -0.27552298  0.00000000       0.017
  -0.03181465  0.20205018  0.00000000       0.017
   0.12725861 -0.00000000  0.00000000       0.017
   0.06362931  0.11020919  0.00000000       0.017
  -0.06362931  0.11020919  0.00000000       0.017
   0.15907326 -0.01836820  0.00000000       0.017
   0.09544396  0.12857739  0.00000000       0.017
  -0.06362931  0.14694559  0.00000000       0.017
   0.09544396 -0.12857739  0.00000000       0.017
  -0.06362931 -0.14694559  0.00000000       0.017
  -0.15907326 -0.01836820  0.00000000       0.017
  -0.15907326  0.16531379  0.00000000       0.017
   0.12725861 -0.25715478  0.00000000       0.017
  -0.06362931  0.18368198  0.00000000       0.017
   0.12725861 -0.14694559  0.00000000       0.017
  -0.06362931  0.22041838  0.00000000       0.017
   0.15907326 -0.23878658  0.00000000       0.017
  -0.15907326  0.20205018  0.00000000       0.017
   0.09544396 -0.23878658  0.00000000       0.017
  -0.09544396  0.16531379  0.00000000       0.017
  -0.12725861  0.18368198  0.00000000       0.017
   0.12725861 -0.22041838  0.00000000       0.017
  -0.09544396  0.20205018  0.00000000       0.017
 
 k-points in reciprocal lattice and weights: Automatic Mesh                          
   0.00000000  0.00000000  0.00000000       0.008
   0.09090909 -0.00000000  0.00000000       0.017
   0.09090909  0.09090909  0.00000000       0.017
   0.00000000  0.09090909  0.00000000       0.017
   0.18181818  0.00000000  0.00000000       0.017
   0.18181818  0.18181818  0.00000000       0.017
   0.00000000  0.18181818  0.00000000       0.017
   0.27272727  0.00000000  0.00000000       0.017
   0.27272727  0.27272727  0.00000000       0.017
   0.00000000  0.27272727  0.00000000       0.017
   0.36363636 -0.00000000  0.00000000       0.017
   0.36363636  0.36363636  0.00000000       0.017
   0.00000000  0.36363636  0.00000000       0.017
   0.45454545 -0.00000000  0.00000000       0.017
   0.45454545  0.45454545  0.00000000       0.017
   0.00000000  0.45454545  0.00000000       0.017
   0.18181818  0.09090909  0.00000000       0.017
   0.09090909  0.18181818  0.00000000       0.017
  -0.09090909  0.09090909  0.00000000       0.017
   0.27272727  0.09090909  0.00000000       0.017
   0.18181818  0.27272727  0.00000000       0.017
  -0.09090909  0.18181818  0.00000000       0.017
   0.18181818 -0.09090909  0.00000000       0.017
  -0.09090909 -0.27272727  0.00000000       0.017
  -0.27272727 -0.18181818  0.00000000       0.017
   0.36363636  0.09090909  0.00000000       0.017
   0.27272727  0.36363636  0.00000000       0.017
  -0.09090909  0.27272727  0.00000000       0.017
   0.27272727 -0.09090909  0.00000000       0.017
  -0.09090909 -0.36363636  0.00000000       0.017
  -0.36363636 -0.27272727  0.00000000       0.017
   0.45454545  0.09090909  0.00000000       0.017
   0.36363636  0.45454545  0.00000000       0.017
  -0.09090909  0.36363636  0.00000000       0.017
   0.36363636 -0.09090909  0.00000000       0.017
  -0.09090909 -0.45454545  0.00000000       0.017
  -0.45454545 -0.36363636  0.00000000       0.017
  -0.45454545  0.09090909  0.00000000       0.017
   0.45454545 -0.45454545  0.00000000       0.017
  -0.09090909  0.45454545  0.00000000       0.017
   0.36363636  0.18181818  0.00000000       0.017
   0.18181818  0.36363636  0.00000000       0.017
  -0.18181818  0.18181818  0.00000000       0.017
   0.45454545  0.18181818  0.00000000       0.017
   0.27272727  0.45454545  0.00000000       0.017
  -0.18181818  0.27272727  0.00000000       0.017
   0.27272727 -0.18181818  0.00000000       0.017
  -0.18181818 -0.45454545  0.00000000       0.017
  -0.45454545 -0.27272727  0.00000000       0.017
  -0.45454545  0.18181818  0.00000000       0.017
   0.36363636 -0.45454545  0.00000000       0.017
  -0.18181818  0.36363636  0.00000000       0.017
   0.36363636 -0.18181818  0.00000000       0.017
  -0.18181818  0.45454545  0.00000000       0.017
   0.45454545 -0.36363636  0.00000000       0.017
  -0.45454545  0.27272727  0.00000000       0.017
   0.27272727 -0.45454545  0.00000000       0.017
  -0.27272727  0.27272727  0.00000000       0.017
  -0.36363636  0.27272727  0.00000000       0.017
   0.36363636 -0.36363636  0.00000000       0.017
  -0.27272727  0.36363636  0.00000000       0.017
 
 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 :   0.0909-0.0000 0.0000  plane waves:    2502
 k-point   3 :   0.0909 0.0909 0.0000  plane waves:    2502
 k-point   4 :   0.0000 0.0909 0.0000  plane waves:    2502
 k-point   5 :   0.1818 0.0000 0.0000  plane waves:    2486
 k-point   6 :   0.1818 0.1818 0.0000  plane waves:    2486
 k-point   7 :   0.0000 0.1818 0.0000  plane waves:    2486
 k-point   8 :   0.2727 0.0000 0.0000  plane waves:    2494
 k-point   9 :   0.2727 0.2727 0.0000  plane waves:    2494
 k-point  10 :   0.0000 0.2727 0.0000  plane waves:    2494
 k-point  11 :   0.3636-0.0000 0.0000  plane waves:    2490
 k-point  12 :   0.3636 0.3636 0.0000  plane waves:    2490
 k-point  13 :   0.0000 0.3636 0.0000  plane waves:    2490
 k-point  14 :   0.4545-0.0000 0.0000  plane waves:    2488
 k-point  15 :   0.4545 0.4545 0.0000  plane waves:    2488
 k-point  16 :   0.0000 0.4545 0.0000  plane waves:    2488
 k-point  17 :   0.1818 0.0909 0.0000  plane waves:    2507
 k-point  18 :   0.0909 0.1818 0.0000  plane waves:    2507
 k-point  19 :  -0.0909 0.0909 0.0000  plane waves:    2507
 k-point  20 :   0.2727 0.0909 0.0000  plane waves:    2496
 k-point  21 :   0.1818 0.2727 0.0000  plane waves:    2496
 k-point  22 :  -0.0909 0.1818 0.0000  plane waves:    2496
 k-point  23 :   0.1818-0.0909 0.0000  plane waves:    2496
 k-point  24 :  -0.0909-0.2727 0.0000  plane waves:    2496
 k-point  25 :  -0.2727-0.1818 0.0000  plane waves:    2496
 k-point  26 :   0.3636 0.0909 0.0000  plane waves:    2480
 k-point  27 :   0.2727 0.3636 0.0000  plane waves:    2480
 k-point  28 :  -0.0909 0.2727 0.0000  plane waves:    2480
 k-point  29 :   0.2727-0.0909 0.0000  plane waves:    2480
 k-point  30 :  -0.0909-0.3636 0.0000  plane waves:    2480
 k-point  31 :  -0.3636-0.2727 0.0000  plane waves:    2480
 k-point  32 :   0.4545 0.0909 0.0000  plane waves:    2479
 k-point  33 :   0.3636 0.4545 0.0000  plane waves:    2479
 k-point  34 :  -0.0909 0.3636 0.0000  plane waves:    2479
 k-point  35 :   0.3636-0.0909 0.0000  plane waves:    2479
 k-point  36 :  -0.0909-0.4545 0.0000  plane waves:    2479
 k-point  37 :  -0.4545-0.3636 0.0000  plane waves:    2479
 k-point  38 :  -0.4545 0.0909 0.0000  plane waves:    2474
 k-point  39 :   0.4545-0.4545 0.0000  plane waves:    2474
 k-point  40 :  -0.0909 0.4545 0.0000  plane waves:    2474
 k-point  41 :   0.3636 0.1818 0.0000  plane waves:    2485
 k-point  42 :   0.1818 0.3636 0.0000  plane waves:    2485
 k-point  43 :  -0.1818 0.1818 0.0000  plane waves:    2485
 k-point  44 :   0.4545 0.1818 0.0000  plane waves:    2486
 k-point  45 :   0.2727 0.4545 0.0000  plane waves:    2486
 k-point  46 :  -0.1818 0.2727 0.0000  plane waves:    2486
 k-point  47 :   0.2727-0.1818 0.0000  plane waves:    2486
 k-point  48 :  -0.1818-0.4545 0.0000  plane waves:    2486
 k-point  49 :  -0.4545-0.2727 0.0000  plane waves:    2486
 k-point  50 :  -0.4545 0.1818 0.0000  plane waves:    2467
 k-point  51 :   0.3636-0.4545 0.0000  plane waves:    2467
 k-point  52 :  -0.1818 0.3636 0.0000  plane waves:    2467
 k-point  53 :   0.3636-0.1818 0.0000  plane waves:    2467
 k-point  54 :  -0.1818 0.4545 0.0000  plane waves:    2467
 k-point  55 :   0.4545-0.3636 0.0000  plane waves:    2467
 k-point  56 :  -0.4545 0.2727 0.0000  plane waves:    2469
 k-point  57 :   0.2727-0.4545 0.0000  plane waves:    2469
 k-point  58 :  -0.2727 0.2727 0.0000  plane waves:    2469
 k-point  59 :  -0.3636 0.2727 0.0000  plane waves:    2454
 k-point  60 :   0.3636-0.3636 0.0000  plane waves:    2454
 k-point  61 :  -0.2727 0.3636 0.0000  plane waves:    2454

 maximum and minimum number of plane-waves per node :       638      600

 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    56080. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2581. kBytes
   fftplans  :       4459. kBytes
   grid      :       3201. kBytes
   one-center:         12. kBytes
   HF        :          4. kBytes
   nonlr-proj:        271. kBytes
   wavefun   :      15552. kBytes
 
     INWAV:  cpu time      0.4516: real time      0.4529
 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      0.0014: real time      0.0014


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


vdW kernel read from vdw_kernel.bindat
  0.0000  0.2424  0.5071  0.7962  1.1119  1.4567  1.8333  2.2446  2.6937  3.1842
  3.7199  4.3049  4.9438  5.6415  6.4036  7.2358  8.1446  9.1372 10.2212 11.4050
 12.6979 14.1099 15.6519 17.3360 19.1751 21.1837 23.3773 25.7729 28.3892 31.2465
 34.3669 37.7748 41.4965 45.5611 50.0000
 
    POTLOK:  cpu time      0.8267: real time      0.8294
    SETDIJ:  cpu time      0.7990: real time      0.8007
    TRIAL :  cpu time    264.5394: real time    265.5714
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1158: real time      0.1164
    --------------------------------------------
      LOOP:  cpu time    266.2848: real time    267.3568

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1289213E+02  (-0.1546274E+00)
 number of electron      15.0000000 magnetization       0.0000094
 augmentation part       -0.2095072 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.14693114
  -exchange      EXHF   =        33.28644901
  -V(xc)+E(xc)   XCENC  =       -83.63513516
  PAW double counting   =       430.29749687     -329.36390481
  entropy T*S    EENTRO =        -0.00403890
  eigenvalues    EBANDS =       -33.52515324
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -12.89212833 eV

  energy without entropy =      -12.88808943  energy(sigma->0) =      -12.89078203
  exchange ACFDT corr.  =        -0.00659175  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4588: real time      0.4603
    SETDIJ:  cpu time      0.7947: real time      0.7963
    TRIAL :  cpu time    263.1928: real time    264.2092
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1159: real time      0.1165
    --------------------------------------------
      LOOP:  cpu time    264.5645: real time    265.5846

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1428874E+00  (-0.1926330E+00)
 number of electron      15.0000000 magnetization       0.0000062
 augmentation part       -0.1816558 magnetization      -0.0000081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.77111767
  -exchange      EXHF   =        33.29167048
  -V(xc)+E(xc)   XCENC  =       -83.60937863
  PAW double counting   =       635.61821385     -534.66575421
  entropy T*S    EENTRO =        -0.00435287
  eigenvalues    EBANDS =       -34.09343980
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.03501573 eV

  energy without entropy =      -13.03066287  energy(sigma->0) =      -13.03356478
  exchange ACFDT corr.  =        -0.00657833  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.7952: real time      0.7969
    TRIAL :  cpu time    261.6078: real time    262.5944
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1158: real time      0.1164
    --------------------------------------------
      LOOP:  cpu time    262.9783: real time    263.9686

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1731326E+00  (-0.1737054E+00)
 number of electron      15.0000000 magnetization       0.0000015
 augmentation part       -0.1529091 magnetization      -0.0000161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.51094974
  -exchange      EXHF   =        33.30247196
  -V(xc)+E(xc)   XCENC  =       -83.57475927
  PAW double counting   =      1240.34881708    -1139.37281351
  entropy T*S    EENTRO =        -0.00460483
  eigenvalues    EBANDS =       -34.59539112
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.20814831 eV

  energy without entropy =      -13.20354348  energy(sigma->0) =      -13.20661337
  exchange ACFDT corr.  =        -0.00658444  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      0.7966: real time      0.7983
    TRIAL :  cpu time    262.5129: real time    263.5213
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1158: real time      0.1164
    --------------------------------------------
      LOOP:  cpu time    263.8849: real time    264.8970

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1554624E+00  (-0.1444133E+00)
 number of electron      15.0000000 magnetization      -0.0000046
 augmentation part       -0.1266996 magnetization      -0.0000225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.48568026
  -exchange      EXHF   =        33.31666560
  -V(xc)+E(xc)   XCENC  =       -83.54343985
  PAW double counting   =      2641.22059668    -2540.22554508
  entropy T*S    EENTRO =        -0.00475306
  eigenvalues    EBANDS =       -34.84043217
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.36361075 eV

  energy without entropy =      -13.35885768  energy(sigma->0) =      -13.36202639
  exchange ACFDT corr.  =        -0.00652047  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4589: real time      0.4604
    SETDIJ:  cpu time      0.7947: real time      0.7963
    TRIAL :  cpu time    261.4148: real time    262.4086
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1179: real time      0.1185
    --------------------------------------------
      LOOP:  cpu time    262.7886: real time    263.7861

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1306651E+00  (-0.1199432E+00)
 number of electron      15.0000000 magnetization      -0.0000120
 augmentation part       -0.1039725 magnetization      -0.0000251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.61584705
  -exchange      EXHF   =        33.33011252
  -V(xc)+E(xc)   XCENC  =       -83.52249723
  PAW double counting   =      5303.94687174    -5202.94205671
  entropy T*S    EENTRO =        -0.00479957
  eigenvalues    EBANDS =       -34.88493522
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.49427585 eV

  energy without entropy =      -13.48947628  energy(sigma->0) =      -13.49267600
  exchange ACFDT corr.  =        -0.00636212  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      0.7943: real time      0.7961
    TRIAL :  cpu time    263.3018: real time    264.2820
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1182: real time      0.1188
    --------------------------------------------
      LOOP:  cpu time    264.6739: real time    265.6580

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1092052E+00  (-0.9795277E-01)
 number of electron      15.0000000 magnetization      -0.0000204
 augmentation part       -0.0843174 magnetization      -0.0000219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.78750319
  -exchange      EXHF   =        33.33908291
  -V(xc)+E(xc)   XCENC  =       -83.51348682
  PAW double counting   =      9620.75182941    -9519.74688290
  entropy T*S    EENTRO =        -0.00477176
  eigenvalues    EBANDS =       -34.84055008
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.60348107 eV

  energy without entropy =      -13.59870931  energy(sigma->0) =      -13.60189048
  exchange ACFDT corr.  =        -0.00620207  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4564: real time      0.4579
    SETDIJ:  cpu time      0.7939: real time      0.7957
    TRIAL :  cpu time    251.9440: real time    252.8729
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1183: real time      0.1189
    --------------------------------------------
      LOOP:  cpu time    253.3149: real time    254.2476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8859380E-01  (-0.7596892E-01)
 number of electron      15.0000000 magnetization      -0.0000292
 augmentation part       -0.0669375 magnetization      -0.0000137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.91601905
  -exchange      EXHF   =        33.34223032
  -V(xc)+E(xc)   XCENC  =       -83.51365404
  PAW double counting   =     15864.22142001   -15763.22332777
  entropy T*S    EENTRO =        -0.00470343
  eigenvalues    EBANDS =       -34.79678174
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.69207487 eV

  energy without entropy =      -13.68737144  energy(sigma->0) =      -13.69050706
  exchange ACFDT corr.  =        -0.00602772  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7978: real time      0.7996
    TRIAL :  cpu time    253.7044: real time    254.6557
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1158: real time      0.1164
    --------------------------------------------
      LOOP:  cpu time    255.0780: real time    256.0332

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6778854E-01  (-0.5536710E-01)
 number of electron      15.0000000 magnetization      -0.0000379
 augmentation part       -0.0512904 magnetization      -0.0000040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.96946890
  -exchange      EXHF   =        33.34088936
  -V(xc)+E(xc)   XCENC  =       -83.51822851
  PAW double counting   =     24208.46402077   -24107.47589192
  entropy T*S    EENTRO =        -0.00461685
  eigenvalues    EBANDS =       -34.79530994
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.75986342 eV

  energy without entropy =      -13.75524657  energy(sigma->0) =      -13.75832447
  exchange ACFDT corr.  =        -0.00585946  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7989: real time      0.8007
    TRIAL :  cpu time    253.6616: real time    254.6041
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1195: real time      0.1201
    --------------------------------------------
      LOOP:  cpu time    255.0395: real time    255.9858

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4870330E-01  (-0.3791163E-01)
 number of electron      15.0000000 magnetization      -0.0000462
 augmentation part       -0.0373856 magnetization       0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.97567452
  -exchange      EXHF   =        33.33779758
  -V(xc)+E(xc)   XCENC  =       -83.52290498
  PAW double counting   =     34679.69592596   -34578.71713114
  entropy T*S    EENTRO =        -0.00451978
  eigenvalues    EBANDS =       -34.82079193
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80856671 eV

  energy without entropy =      -13.80404693  energy(sigma->0) =      -13.80706012
  exchange ACFDT corr.  =        -0.00570547  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4585: real time      0.4600
    SETDIJ:  cpu time      0.7992: real time      0.8010
    TRIAL :  cpu time    252.7265: real time    253.6660
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1217: real time      0.1223
    --------------------------------------------
      LOOP:  cpu time    254.1083: real time    255.0516

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3280947E-01  (-0.2397572E-01)
 number of electron      15.0000000 magnetization      -0.0000539
 augmentation part       -0.0256710 magnetization       0.0000050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.98487089
  -exchange      EXHF   =        33.33529901
  -V(xc)+E(xc)   XCENC  =       -83.52547573
  PAW double counting   =     46928.94357396   -46827.97177268
  entropy T*S    EENTRO =        -0.00441622
  eigenvalues    EBANDS =       -34.83243924
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.84137618 eV

  energy without entropy =      -13.83695996  energy(sigma->0) =      -13.83990411
  exchange ACFDT corr.  =        -0.00556442  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4585
    SETDIJ:  cpu time      0.7952: real time      0.7969
    TRIAL :  cpu time    254.3461: real time    255.2969
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1240: real time      0.1246
    --------------------------------------------
      LOOP:  cpu time    255.7250: real time    256.6794

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2031612E-01  (-0.1370426E-01)
 number of electron      15.0000000 magnetization      -0.0000606
 augmentation part       -0.0165223 magnetization       0.0000032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.01414892
  -exchange      EXHF   =        33.33418359
  -V(xc)+E(xc)   XCENC  =       -83.52607680
  PAW double counting   =     59989.26084038   -59888.29386908
  entropy T*S    EENTRO =        -0.00431274
  eigenvalues    EBANDS =       -34.81703441
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.86169230 eV

  energy without entropy =      -13.85737956  energy(sigma->0) =      -13.86025472
  exchange ACFDT corr.  =        -0.00543775  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4590
    SETDIJ:  cpu time      0.7940: real time      0.7958
    TRIAL :  cpu time    253.3764: real time    254.3158
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1244: real time      0.1250
    --------------------------------------------
      LOOP:  cpu time    254.7549: real time    255.6981

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1132243E-01  (-0.7007225E-02)
 number of electron      15.0000000 magnetization      -0.0000666
 augmentation part       -0.0099260 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.04411899
  -exchange      EXHF   =        33.33393275
  -V(xc)+E(xc)   XCENC  =       -83.52603957
  PAW double counting   =     72497.89652382   -72396.93297992
  entropy T*S    EENTRO =        -0.00421530
  eigenvalues    EBANDS =       -34.79484924
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.87301473 eV

  energy without entropy =      -13.86879943  energy(sigma->0) =      -13.87160963
  exchange ACFDT corr.  =        -0.00532528  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      0.7960: real time      0.7976
    TRIAL :  cpu time    253.2331: real time    254.1888
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1165: real time      0.1171
    --------------------------------------------
      LOOP:  cpu time    254.6060: real time    255.5654

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5613539E-02  (-0.3173866E-02)
 number of electron      15.0000000 magnetization      -0.0000720
 augmentation part       -0.0055174 magnetization      -0.0000052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.05918287
  -exchange      EXHF   =        33.33381822
  -V(xc)+E(xc)   XCENC  =       -83.52640742
  PAW double counting   =     83230.46856560   -83129.50807774
  entropy T*S    EENTRO =        -0.00412616
  eigenvalues    EBANDS =       -34.78195792
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.87862827 eV

  energy without entropy =      -13.87450211  energy(sigma->0) =      -13.87725288
  exchange ACFDT corr.  =        -0.00522783  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4591
    SETDIJ:  cpu time      0.7984: real time      0.8000
    TRIAL :  cpu time    252.8136: real time    253.7649
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1169: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time    254.1891: real time    255.1440

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2443831E-02  (-0.1260776E-02)
 number of electron      15.0000000 magnetization      -0.0000770
 augmentation part       -0.0027747 magnetization      -0.0000081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.06290608
  -exchange      EXHF   =        33.33357297
  -V(xc)+E(xc)   XCENC  =       -83.52730948
  PAW double counting   =     91496.27379025   -91395.31599781
  entropy T*S    EENTRO =        -0.00404528
  eigenvalues    EBANDS =       -34.77692495
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88107210 eV

  energy without entropy =      -13.87702682  energy(sigma->0) =      -13.87972367
  exchange ACFDT corr.  =        -0.00514419  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.7967: real time      0.7983
    TRIAL :  cpu time    253.6689: real time    254.6291
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1169: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time    255.0421: real time    256.0059

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9219005E-03  (-0.4530565E-03)
 number of electron      15.0000000 magnetization      -0.0000814
 augmentation part       -0.0012123 magnetization      -0.0000092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.06425995
  -exchange      EXHF   =        33.33332764
  -V(xc)+E(xc)   XCENC  =       -83.52830776
  PAW double counting   =     97206.67086892   -97105.71529191
  entropy T*S    EENTRO =        -0.00397219
  eigenvalues    EBANDS =       -34.77311481
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88199400 eV

  energy without entropy =      -13.87802181  energy(sigma->0) =      -13.88066993
  exchange ACFDT corr.  =        -0.00507223  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7953: real time      0.7969
    TRIAL :  cpu time    253.3471: real time    254.3053
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1170: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time    254.7196: real time    255.6814

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3186484E-03  (-0.1806845E-03)
 number of electron      15.0000000 magnetization      -0.0000851
 augmentation part       -0.0004340 magnetization      -0.0000088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.06634464
  -exchange      EXHF   =        33.33325931
  -V(xc)+E(xc)   XCENC  =       -83.52901317
  PAW double counting   =    100683.67398059  -100582.71986349
  entropy T*S    EENTRO =        -0.00390677
  eigenvalues    EBANDS =       -34.76918821
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88231265 eV

  energy without entropy =      -13.87840588  energy(sigma->0) =      -13.88101039
  exchange ACFDT corr.  =        -0.00501050  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7968: real time      0.7984
    TRIAL :  cpu time    253.0634: real time    254.0153
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1172: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time    254.4371: real time    255.3927

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1331511E-03  (-0.1062592E-03)
 number of electron      15.0000000 magnetization      -0.0000880
 augmentation part       -0.0001438 magnetization      -0.0000077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.06832178
  -exchange      EXHF   =        33.33338268
  -V(xc)+E(xc)   XCENC  =       -83.52936690
  PAW double counting   =    102487.26590173  -102386.31268090
  entropy T*S    EENTRO =        -0.00384893
  eigenvalues    EBANDS =       -34.76628302
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88244580 eV

  energy without entropy =      -13.87859687  energy(sigma->0) =      -13.88116282
  exchange ACFDT corr.  =        -0.00495722  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4590
    SETDIJ:  cpu time      0.7958: real time      0.7974
    TRIAL :  cpu time    253.1513: real time    254.1064
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1162: real time      0.1168
    --------------------------------------------
      LOOP:  cpu time    254.5236: real time    255.4823

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8959444E-04  (-0.8401534E-04)
 number of electron      15.0000000 magnetization      -0.0000902
 augmentation part       -0.0001244 magnetization      -0.0000062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.06943598
  -exchange      EXHF   =        33.33361634
  -V(xc)+E(xc)   XCENC  =       -83.52950555
  PAW double counting   =    103197.14578160  -103096.19279189
  entropy T*S    EENTRO =        -0.00379825
  eigenvalues    EBANDS =       -34.76518014
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88253539 eV

  energy without entropy =      -13.87873714  energy(sigma->0) =      -13.88126931
  exchange ACFDT corr.  =        -0.00491164  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4569: real time      0.4583
    SETDIJ:  cpu time      0.7959: real time      0.7975
    TRIAL :  cpu time    252.1500: real time    253.0957
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1159: real time      0.1165
    --------------------------------------------
      LOOP:  cpu time    253.5213: real time    254.4707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7657374E-04  (-0.6911179E-04)
 number of electron      15.0000000 magnetization      -0.0000916
 augmentation part       -0.0002348 magnetization      -0.0000046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07002348
  -exchange      EXHF   =        33.33388028
  -V(xc)+E(xc)   XCENC  =       -83.52956075
  PAW double counting   =    103293.54235492  -103192.58946937
  entropy T*S    EENTRO =        -0.00375409
  eigenvalues    EBANDS =       -34.76482448
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88261197 eV

  energy without entropy =      -13.87885788  energy(sigma->0) =      -13.88136060
  exchange ACFDT corr.  =        -0.00487273  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4586
    SETDIJ:  cpu time      0.7950: real time      0.7966
    TRIAL :  cpu time    252.2967: real time    253.3636
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1168: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time    253.6683: real time    254.7389

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6475444E-04  (-0.5465893E-04)
 number of electron      15.0000000 magnetization      -0.0000923
 augmentation part       -0.0003923 magnetization      -0.0000032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07062680
  -exchange      EXHF   =        33.33413124
  -V(xc)+E(xc)   XCENC  =       -83.52959582
  PAW double counting   =    103096.02474634  -102995.07187932
  entropy T*S    EENTRO =        -0.00371578
  eigenvalues    EBANDS =       -34.76452742
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88267672 eV

  energy without entropy =      -13.87896094  energy(sigma->0) =      -13.88143813
  exchange ACFDT corr.  =        -0.00483949  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4566: real time      0.4582
    SETDIJ:  cpu time      0.7951: real time      0.7971
    TRIAL :  cpu time    253.5593: real time    254.5892
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1170: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time    254.9305: real time    255.9647

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5178149E-04  (-0.4159915E-04)
 number of electron      15.0000000 magnetization      -0.0000924
 augmentation part       -0.0005514 magnetization      -0.0000022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07135828
  -exchange      EXHF   =        33.33435535
  -V(xc)+E(xc)   XCENC  =       -83.52962617
  PAW double counting   =    102790.60663039  -102689.65378457
  entropy T*S    EENTRO =        -0.00368268
  eigenvalues    EBANDS =       -34.76405860
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88272850 eV

  energy without entropy =      -13.87904582  energy(sigma->0) =      -13.88150094
  exchange ACFDT corr.  =        -0.00481122  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4569: real time      0.4582
    SETDIJ:  cpu time      0.7960: real time      0.7976
    TRIAL :  cpu time    252.5608: real time    253.5111
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1177: real time      0.1183
    --------------------------------------------
      LOOP:  cpu time    253.9341: real time    254.8880

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3969524E-04  (-0.3096118E-04)
 number of electron      15.0000000 magnetization      -0.0000919
 augmentation part       -0.0006893 magnetization      -0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07205781
  -exchange      EXHF   =        33.33455319
  -V(xc)+E(xc)   XCENC  =       -83.52964890
  PAW double counting   =    102476.96179440  -102376.00890354
  entropy T*S    EENTRO =        -0.00365419
  eigenvalues    EBANDS =       -34.76365201
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88276820 eV

  energy without entropy =      -13.87911401  energy(sigma->0) =      -13.88155013
  exchange ACFDT corr.  =        -0.00478721  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4560: real time      0.4574
    SETDIJ:  cpu time      0.7963: real time      0.7980
    TRIAL :  cpu time    253.5852: real time    254.5241
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1174: real time      0.1180
    --------------------------------------------
      LOOP:  cpu time    254.9576: real time    255.9002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2986004E-04  (-0.2306024E-04)
 number of electron      15.0000000 magnetization      -0.0000909
 augmentation part       -0.0007976 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07268811
  -exchange      EXHF   =        33.33472958
  -V(xc)+E(xc)   XCENC  =       -83.52966068
  PAW double counting   =    102204.95190059  -102103.99888130
  entropy T*S    EENTRO =        -0.00362968
  eigenvalues    EBANDS =       -34.76337311
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88279806 eV

  energy without entropy =      -13.87916837  energy(sigma->0) =      -13.88158816
  exchange ACFDT corr.  =        -0.00476875  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4584: real time      0.4598
    SETDIJ:  cpu time      0.7957: real time      0.7973
    TRIAL :  cpu time    253.1428: real time    254.0785
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1172: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time    254.5170: real time    255.4564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2251768E-04  (-0.1756242E-04)
 number of electron      15.0000000 magnetization      -0.0000894
 augmentation part       -0.0008772 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07332954
  -exchange      EXHF   =        33.33488803
  -V(xc)+E(xc)   XCENC  =       -83.52966547
  PAW double counting   =    101994.01662140  -101893.06356784
  entropy T*S    EENTRO =        -0.00360867
  eigenvalues    EBANDS =       -34.76296663
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88282057 eV

  energy without entropy =      -13.87921190  energy(sigma->0) =      -13.88161768
  exchange ACFDT corr.  =        -0.00475571  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4569: real time      0.4583
    SETDIJ:  cpu time      0.7960: real time      0.7977
    TRIAL :  cpu time    253.2389: real time    254.1785
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1178: real time      0.1185
    --------------------------------------------
      LOOP:  cpu time    254.6124: real time    255.5556

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1730490E-04  (-0.1377626E-04)
 number of electron      15.0000000 magnetization      -0.0000877
 augmentation part       -0.0009333 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07392470
  -exchange      EXHF   =        33.33502941
  -V(xc)+E(xc)   XCENC  =       -83.52966909
  PAW double counting   =    101843.32267018  -101742.36960065
  entropy T*S    EENTRO =        -0.00359069
  eigenvalues    EBANDS =       -34.76256351
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88283788 eV

  energy without entropy =      -13.87924719  energy(sigma->0) =      -13.88164098
  exchange ACFDT corr.  =        -0.00474224  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4590
    SETDIJ:  cpu time      0.7959: real time      0.7975
    TRIAL :  cpu time    253.6202: real time    254.5602
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1166: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time    254.9930: real time    255.9367

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1363492E-04  (-0.1105672E-04)
 number of electron      15.0000000 magnetization      -0.0000856
 augmentation part       -0.0009708 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07447706
  -exchange      EXHF   =        33.33515421
  -V(xc)+E(xc)   XCENC  =       -83.52967482
  PAW double counting   =    101742.31843458  -101641.36537466
  entropy T*S    EENTRO =        -0.00357534
  eigenvalues    EBANDS =       -34.76215223
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88285151 eV

  energy without entropy =      -13.87927617  energy(sigma->0) =      -13.88165973
  exchange ACFDT corr.  =        -0.00472792  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      0.7968: real time      0.7984
    TRIAL :  cpu time    253.4329: real time    254.3733
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1173: real time      0.1180
    --------------------------------------------
      LOOP:  cpu time    254.8079: real time    255.7520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1094294E-04  (-0.9004372E-05)
 number of electron      15.0000000 magnetization      -0.0000833
 augmentation part       -0.0009947 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07498400
  -exchange      EXHF   =        33.33526383
  -V(xc)+E(xc)   XCENC  =       -83.52968242
  PAW double counting   =    101678.92293260  -101577.96987235
  entropy T*S    EENTRO =        -0.00356226
  eigenvalues    EBANDS =       -34.76177393
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88286246 eV

  energy without entropy =      -13.87930020  energy(sigma->0) =      -13.88167504
  exchange ACFDT corr.  =        -0.00471579  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4595
    SETDIJ:  cpu time      0.7953: real time      0.7969
    TRIAL :  cpu time    253.4959: real time    254.4350
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    252.0060: real time    252.9852
    CHARGE:  cpu time      0.1172: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time    506.8753: real time    508.7971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8894084E-05  (-0.7388662E-05)
 number of electron      15.0000000 magnetization      -0.0000809
 augmentation part       -0.0010094 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07544889
  -exchange      EXHF   =        33.33544526
  -V(xc)+E(xc)   XCENC  =       -83.52969085
  PAW double counting   =    101642.04741637  -101541.09436001
  entropy T*S    EENTRO =        -0.00355113
  eigenvalues    EBANDS =       -34.76141504
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88287135 eV

  energy without entropy =      -13.87932022  energy(sigma->0) =      -13.88168764
  exchange ACFDT corr.  =        -0.00470555  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   2.3702


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8070       2 -69.7133       3 -69.7844       4 -69.7136       5 -69.8069
 
 
 
 E-fermi :   3.2737     XC(G=0):  -5.1105     alpha+bet : -8.9779

 Fermi energy:         3.2736975925

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8562      1.00000
      2      -9.9817      1.00000
      3      -8.5949      1.00000
      4      -6.6689      1.00000
      5      -4.2585      1.00000
      6      -1.5045      1.00000
      7       1.7284      1.00000
      8       4.6937     -0.00000
      9       5.3656     -0.00000
     10       7.9178     -0.00000
     11       8.0096     -0.00000
     12      12.0134      0.00000
     13      12.0877      0.00000
     14      16.4087      0.00000
     15      16.4952      0.00000
     16      16.5174      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6084      1.00000
      2      -9.7334      1.00000
      3      -8.3453      1.00000
      4      -6.4174      1.00000
      5      -4.0017      1.00000
      6      -1.2534      1.00000
      7       1.9830      1.00000
      8       4.9113     -0.00000
      9       5.5733     -0.00000
     10       8.1175     -0.00000
     11       8.2057     -0.00000
     12      12.1771      0.00000
     13      12.4690      0.00000
     14      12.5683      0.00000
     15      13.5883      0.00000
     16      14.2037      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6084      1.00000
      2      -9.7334      1.00000
      3      -8.3453      1.00000
      4      -6.4174      1.00000
      5      -4.0017      1.00000
      6      -1.2534      1.00000
      7       1.9830      1.00000
      8       4.9113     -0.00000
      9       5.5732     -0.00000
     10       8.1176     -0.00000
     11       8.2056     -0.00000
     12      12.1941      0.00000
     13      12.4776      0.00000
     14      12.5320      0.00000
     15      13.6924      0.00000
     16      14.5360      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6084      1.00000
      2      -9.7334      1.00000
      3      -8.3453      1.00000
      4      -6.4174      1.00000
      5      -4.0017      1.00000
      6      -1.2534      1.00000
      7       1.9830      1.00000
      8       4.9113     -0.00000
      9       5.5733     -0.00000
     10       8.1176     -0.00000
     11       8.2057     -0.00000
     12      12.1918      0.00000
     13      12.4972      0.00000
     14      12.5024      0.00000
     15      13.6010      0.00000
     16      14.5107      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8648      1.00000
      2      -8.9885      1.00000
      3      -7.5964      1.00000
      4      -5.6631      1.00000
      5      -3.2340      1.00000
      6      -0.5036      1.00000
      7       2.7203      1.00031
      8       5.5349     -0.00000
      9       6.1878     -0.00000
     10       8.4190     -0.00000
     11       8.8905      0.00000
     12       9.2739      0.00000
     13      10.1242      0.00000
     14      10.3401      0.00000
     15      12.4796      0.00000
     16      12.6272      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8648      1.00000
      2      -8.9885      1.00000
      3      -7.5965      1.00000
      4      -5.6631      1.00000
      5      -3.2340      1.00000
      6      -0.5036      1.00000
      7       2.7203      1.00031
      8       5.5347     -0.00000
      9       6.1879     -0.00000
     10       8.4167     -0.00000
     11       8.8731      0.00000
     12       9.2869      0.00000
     13       9.7742      0.00000
     14      10.6034      0.00000
     15      12.6357      0.00000
     16      12.9553      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8648      1.00000
      2      -8.9885      1.00000
      3      -7.5965      1.00000
      4      -5.6631      1.00000
      5      -3.2340      1.00000
      6      -0.5036      1.00000
      7       2.7203      1.00031
      8       5.5347     -0.00000
      9       6.1880     -0.00000
     10       8.4168     -0.00000
     11       8.8868      0.00000
     12       9.2688      0.00000
     13       9.7701      0.00000
     14      10.6170      0.00000
     15      12.5649      0.00000
     16      12.6124      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6246      1.00000
      2      -7.7456      1.00000
      3      -6.3472      1.00000
      4      -4.4077      1.00000
      5      -1.9673      1.00000
      6       0.7201      1.00000
      7       3.7398     -0.00244
      8       5.0388     -0.00000
      9       5.9244     -0.00000
     10       6.7394     -0.00000
     11       7.2125     -0.00000
     12       7.4874     -0.00000
     13       8.6892      0.00000
     14       9.7397      0.00000
     15       9.9437      0.00000
     16      11.4504      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6246      1.00000
      2      -7.7456      1.00000
      3      -6.3472      1.00000
      4      -4.4077      1.00000
      5      -1.9673      1.00000
      6       0.7201      1.00000
      7       3.7398     -0.00244
      8       5.0387     -0.00000
      9       5.9243     -0.00000
     10       6.7395     -0.00000
     11       7.2130     -0.00000
     12       7.5114     -0.00000
     13       8.6568      0.00000
     14       9.7565      0.00000
     15       9.9371      0.00000
     16      10.8423      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6246      1.00000
      2      -7.7456      1.00000
      3      -6.3472      1.00000
      4      -4.4077      1.00000
      5      -1.9673      1.00000
      6       0.7201      1.00000
      7       3.7398     -0.00244
      8       5.0387     -0.00000
      9       5.9243     -0.00000
     10       6.7402     -0.00000
     11       7.2132     -0.00000
     12       7.5325     -0.00000
     13       8.6214      0.00000
     14       9.7578      0.00000
     15       9.9487      0.00000
     16      10.8534      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8848      1.00000
      2      -6.0017      1.00000
      3      -4.5967      1.00000
      4      -2.6615      1.00000
      5      -0.2844      1.00000
      6       1.2265      1.00000
      7       2.0819      1.00000
      8       2.8505      1.00535
      9       3.7535     -0.00181
     10       5.4991     -0.00000
     11       5.7040     -0.00000
     12       7.7227     -0.00000
     13       8.3867      0.00000
     14       8.8000      0.00000
     15       9.9029      0.00000
     16      11.1344      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8848      1.00000
      2      -6.0017      1.00000
      3      -4.5967      1.00000
      4      -2.6615      1.00000
      5      -0.2844      1.00000
      6       1.2265      1.00000
      7       2.0818      1.00000
      8       2.8504      1.00534
      9       3.7535     -0.00181
     10       5.4990     -0.00000
     11       5.7037     -0.00000
     12       7.7227     -0.00000
     13       8.2744      0.00000
     14       8.6658      0.00000
     15      10.8875      0.00000
     16      10.9426      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8848      1.00000
      2      -6.0017      1.00000
      3      -4.5967      1.00000
      4      -2.6615      1.00000
      5      -0.2844      1.00000
      6       1.2266      1.00000
      7       2.0818      1.00000
      8       2.8504      1.00533
      9       3.7534     -0.00181
     10       5.4990     -0.00000
     11       5.7041     -0.00000
     12       7.7228     -0.00000
     13       8.4122      0.00000
     14       8.5531      0.00000
     15      10.2260      0.00000
     16      10.6760      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6413      1.00000
      2      -3.7569      1.00000
      3      -2.3659      1.00000
      4      -1.9071      1.00000
      5      -1.1038      1.00000
      6      -0.5107      1.00000
      7       0.5732      1.00000
      8       2.1928      1.00000
      9       2.6157      1.00002
     10       4.6518     -0.00000
     11       4.8859     -0.00000
     12       7.1676     -0.00000
     13       7.6649      0.00000
     14      10.0299      0.00000
     15      10.0723      0.00000
     16      10.2189      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6413      1.00000
      2      -3.7569      1.00000
      3      -2.3659      1.00000
      4      -1.9071      1.00000
      5      -1.1037      1.00000
      6      -0.5107      1.00000
      7       0.5731      1.00000
      8       2.1925      1.00000
      9       2.6158      1.00002
     10       4.6517     -0.00000
     11       4.8859     -0.00000
     12       7.1676     -0.00000
     13       7.6915      0.00000
     14       9.8630      0.00000
     15      10.0395      0.00000
     16      10.3827      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6413      1.00000
      2      -3.7569      1.00000
      3      -2.3660      1.00000
      4      -1.9071      1.00000
      5      -1.1038      1.00000
      6      -0.5106      1.00000
      7       0.5731      1.00000
      8       2.1926      1.00000
      9       2.6157      1.00002
     10       4.6518     -0.00000
     11       4.8859     -0.00000
     12       7.1677     -0.00000
     13       7.8078      0.00000
     14       9.8697      0.00000
     15      10.0650      0.00000
     16      10.2242      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1127      1.00000
      2      -9.2368      1.00000
      3      -7.8461      1.00000
      4      -5.9145      1.00000
      5      -3.4894      1.00000
      6      -0.7527      1.00000
      7       2.4798      1.00000
      8       5.3354     -0.00000
      9       5.9853     -0.00000
     10       8.4974     -0.00000
     11       8.5605     -0.00000
     12      11.0470      0.00000
     13      11.3144      0.00000
     14      11.5290      0.00000
     15      12.1562      0.00000
     16      12.2679      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1127      1.00000
      2      -9.2368      1.00000
      3      -7.8461      1.00000
      4      -5.9145      1.00000
      5      -3.4894      1.00000
      6      -0.7527      1.00000
      7       2.4798      1.00000
      8       5.3354     -0.00000
      9       5.9853     -0.00000
     10       8.4979     -0.00000
     11       8.5606     -0.00000
     12      11.0418      0.00000
     13      11.4014      0.00000
     14      11.5781      0.00000
     15      11.5796      0.00000
     16      12.5056      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1127      1.00000
      2      -9.2368      1.00000
      3      -7.8461      1.00000
      4      -5.9145      1.00000
      5      -3.4894      1.00000
      6      -0.7527      1.00000
      7       2.4798      1.00000
      8       5.3355     -0.00000
      9       5.9853     -0.00000
     10       8.4979     -0.00000
     11       8.5611     -0.00000
     12      11.0462      0.00000
     13      11.2927      0.00000
     14      11.6167      0.00000
     15      11.7232      0.00000
     16      12.3513      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1208      1.00000
      2      -8.2430      1.00000
      3      -6.8471      1.00000
      4      -4.9096      1.00000
      5      -2.4716      1.00000
      6       0.2382      1.00000
      7       3.4101      0.04896
      8       6.0198     -0.00000
      9       6.7410     -0.00000
     10       7.3229     -0.00000
     11       7.8753     -0.00000
     12       9.0818      0.00000
     13       9.1122      0.00000
     14       9.5686      0.00000
     15       9.9065      0.00000
     16      10.2061      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1209      1.00000
      2      -8.2430      1.00000
      3      -6.8471      1.00000
      4      -4.9096      1.00000
      5      -2.4716      1.00000
      6       0.2382      1.00000
      7       3.4101      0.04898
      8       6.0200     -0.00000
      9       6.7409     -0.00000
     10       7.3228     -0.00000
     11       7.8752     -0.00000
     12       9.0828      0.00000
     13       9.0836      0.00000
     14       9.6312      0.00000
     15       9.8466      0.00000
     16      10.1693      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1209      1.00000
      2      -8.2430      1.00000
      3      -6.8471      1.00000
      4      -4.9096      1.00000
      5      -2.4715      1.00000
      6       0.2382      1.00000
      7       3.4101      0.04899
      8       6.0201     -0.00000
      9       6.7410     -0.00000
     10       7.3229     -0.00000
     11       7.8752     -0.00000
     12       9.0831      0.00000
     13       9.1045      0.00000
     14       9.5816      0.00000
     15       9.8841      0.00000
     16      10.2798      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1209      1.00000
      2      -8.2430      1.00000
      3      -6.8471      1.00000
      4      -4.9096      1.00000
      5      -2.4715      1.00000
      6       0.2382      1.00000
      7       3.4101      0.04897
      8       6.0201     -0.00000
      9       6.7407     -0.00000
     10       7.3229     -0.00000
     11       7.8752     -0.00000
     12       9.0832      0.00000
     13       9.1664      0.00000
     14       9.5734      0.00000
     15       9.7799      0.00000
     16      10.2075      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1209      1.00000
      2      -8.2430      1.00000
      3      -6.8471      1.00000
      4      -4.9096      1.00000
      5      -2.4716      1.00000
      6       0.2382      1.00000
      7       3.4101      0.04900
      8       6.0201     -0.00000
      9       6.7409     -0.00000
     10       7.3228     -0.00000
     11       7.8752     -0.00000
     12       9.0846      0.00000
     13       9.1832      0.00000
     14       9.5093      0.00000
     15       9.8410      0.00000
     16      10.3016      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1208      1.00000
      2      -8.2430      1.00000
      3      -6.8471      1.00000
      4      -4.9096      1.00000
      5      -2.4716      1.00000
      6       0.2382      1.00000
      7       3.4101      0.04896
      8       6.0203     -0.00000
      9       6.7420     -0.00000
     10       7.3236     -0.00000
     11       7.8753     -0.00000
     12       9.0917      0.00000
     13       9.1595      0.00000
     14       9.5551      0.00000
     15       9.9114      0.00000
     16      10.1003      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6308      1.00000
      2      -6.7497      1.00000
      3      -5.3469      1.00000
      4      -3.4069      1.00000
      5      -0.9755      1.00000
      6       1.6278      1.00000
      7       3.2173      0.72777
      8       4.1853     -0.00000
      9       5.1024     -0.00000
     10       5.5899     -0.00000
     11       7.2069     -0.00000
     12       7.5283     -0.00000
     13       8.1381      0.00000
     14       8.6177      0.00000
     15       9.2324      0.00000
     16       9.3776      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6308      1.00000
      2      -6.7497      1.00000
      3      -5.3469      1.00000
      4      -3.4069      1.00000
      5      -0.9755      1.00000
      6       1.6278      1.00000
      7       3.2173      0.72787
      8       4.1852     -0.00000
      9       5.1023     -0.00000
     10       5.5899     -0.00000
     11       7.2068     -0.00000
     12       7.5282     -0.00000
     13       8.1143      0.00000
     14       8.7204      0.00000
     15       9.0377      0.00000
     16       9.5300      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6308      1.00000
      2      -6.7497      1.00000
      3      -5.3469      1.00000
      4      -3.4069      1.00000
      5      -0.9755      1.00000
      6       1.6278      1.00000
      7       3.2172      0.72813
      8       4.1852     -0.00000
      9       5.1023     -0.00000
     10       5.5898     -0.00000
     11       7.2064     -0.00000
     12       7.5262     -0.00000
     13       8.0790      0.00000
     14       8.5829      0.00000
     15       9.2486      0.00000
     16       9.4416      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6308      1.00000
      2      -6.7497      1.00000
      3      -5.3469      1.00000
      4      -3.4069      1.00000
      5      -0.9755      1.00000
      6       1.6278      1.00000
      7       3.2173      0.72777
      8       4.1853     -0.00000
      9       5.1026     -0.00000
     10       5.5899     -0.00000
     11       7.2067     -0.00000
     12       7.5274     -0.00000
     13       8.1825      0.00000
     14       8.7642      0.00000
     15       9.1684      0.00000
     16       9.4483      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6308      1.00000
      2      -6.7497      1.00000
      3      -5.3469      1.00000
      4      -3.4069      1.00000
      5      -0.9755      1.00000
      6       1.6278      1.00000
      7       3.2172      0.72815
      8       4.1852     -0.00000
      9       5.1024     -0.00000
     10       5.5898     -0.00000
     11       7.2061     -0.00000
     12       7.5254     -0.00000
     13       8.1169      0.00000
     14       8.5886      0.00000
     15       9.0013      0.00000
     16      10.2143      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6308      1.00000
      2      -6.7497      1.00000
      3      -5.3469      1.00000
      4      -3.4069      1.00000
      5      -0.9755      1.00000
      6       1.6278      1.00000
      7       3.2173      0.72786
      8       4.1852     -0.00000
      9       5.1024     -0.00000
     10       5.5898     -0.00000
     11       7.2064     -0.00000
     12       7.5269     -0.00000
     13       8.0799      0.00000
     14       8.5976      0.00000
     15       9.5266      0.00000
     16       9.7080      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6385      1.00000
      2      -4.7540      1.00000
      3      -3.3495      1.00000
      4      -1.4468      1.00000
      5      -0.2111      1.00000
      6       0.4356      1.00000
      7       1.3177      1.00000
      8       2.3945      1.00000
      9       3.7940     -0.00074
     10       4.1389     -0.00000
     11       6.2538     -0.00000
     12       6.6980     -0.00000
     13       7.8483      0.00000
     14       8.6558      0.00000
     15       9.1621      0.00000
     16       9.5793      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6385      1.00000
      2      -4.7540      1.00000
      3      -3.3495      1.00000
      4      -1.4468      1.00000
      5      -0.2111      1.00000
      6       0.4357      1.00000
      7       1.3176      1.00000
      8       2.3944      1.00000
      9       3.7940     -0.00074
     10       4.1389     -0.00000
     11       6.2536     -0.00000
     12       6.6977     -0.00000
     13       7.8278      0.00000
     14       8.7932      0.00000
     15       9.1324      0.00000
     16       9.5961      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6385      1.00000
      2      -4.7540      1.00000
      3      -3.3495      1.00000
      4      -1.4468      1.00000
      5      -0.2111      1.00000
      6       0.4357      1.00000
      7       1.3176      1.00000
      8       2.3943      1.00000
      9       3.7940     -0.00074
     10       4.1388     -0.00000
     11       6.2537     -0.00000
     12       6.6979     -0.00000
     13       8.0729      0.00000
     14       8.7581      0.00000
     15       8.9760      0.00000
     16       9.0004      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6385      1.00000
      2      -4.7540      1.00000
      3      -3.3495      1.00000
      4      -1.4468      1.00000
      5      -0.2111      1.00000
      6       0.4356      1.00000
      7       1.3177      1.00000
      8       2.3945      1.00000
      9       3.7940     -0.00074
     10       4.1388     -0.00000
     11       6.2536     -0.00000
     12       6.6979     -0.00000
     13       7.7824      0.00000
     14       8.7141      0.00000
     15       9.0777      0.00000
     16       9.4137      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6385      1.00000
      2      -4.7540      1.00000
      3      -3.3495      1.00000
      4      -1.4468      1.00000
      5      -0.2111      1.00000
      6       0.4357      1.00000
      7       1.3176      1.00000
      8       2.3944      1.00000
      9       3.7940     -0.00074
     10       4.1388     -0.00000
     11       6.2536     -0.00000
     12       6.6976     -0.00000
     13       8.1210      0.00000
     14       9.0571      0.00000
     15       9.2439      0.00000
     16       9.2556      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6385      1.00000
      2      -4.7540      1.00000
      3      -3.3495      1.00000
      4      -1.4468      1.00000
      5      -0.2111      1.00000
      6       0.4357      1.00000
      7       1.3176      1.00000
      8       2.3943      1.00000
      9       3.7940     -0.00074
     10       4.1388     -0.00000
     11       6.2537     -0.00000
     12       6.6978     -0.00000
     13       8.1852      0.00000
     14       8.7477      0.00000
     15       8.9567      0.00000
     16       9.1148      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1608      1.00000
      2      -3.1283      1.00000
      3      -2.2849      1.00000
      4      -2.2539      1.00000
      5      -1.1131      1.00000
      6      -0.7067      1.00000
      7       0.8699      1.00000
      8       1.6278      1.00000
      9       3.5873     -0.02455
     10       3.7266     -0.00311
     11       5.8413     -0.00000
     12       6.2191     -0.00000
     13       7.7672      0.00000
     14       7.9618      0.00000
     15       9.0034      0.00000
     16       9.4735      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1607      1.00000
      2      -3.1284      1.00000
      3      -2.2848      1.00000
      4      -2.2539      1.00000
      5      -1.1130      1.00000
      6      -0.7068      1.00000
      7       0.8697      1.00000
      8       1.6277      1.00000
      9       3.5873     -0.02455
     10       3.7266     -0.00312
     11       5.8414     -0.00000
     12       6.2189     -0.00000
     13       7.5839      0.00000
     14       8.2718      0.00000
     15       8.9092      0.00000
     16       9.0793      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1608      1.00000
      2      -3.1284      1.00000
      3      -2.2849      1.00000
      4      -2.2539      1.00000
      5      -1.1131      1.00000
      6      -0.7067      1.00000
      7       0.8699      1.00000
      8       1.6277      1.00000
      9       3.5872     -0.02458
     10       3.7267     -0.00311
     11       5.8413     -0.00000
     12       6.2188     -0.00000
     13       7.5028      0.00000
     14       8.1285      0.00000
     15       9.0187      0.00000
     16       9.2500      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8792      1.00000
      2      -6.9989      1.00000
      3      -5.5971      1.00000
      4      -3.6568      1.00000
      5      -1.2187      1.00000
      6       1.4382      1.00000
      7       4.3209     -0.00000
      8       5.4945     -0.00000
      9       5.8715     -0.00000
     10       6.4619     -0.00000
     11       6.7460     -0.00000
     12       7.3189     -0.00000
     13       7.8395      0.00000
     14       7.9024      0.00000
     15       8.0097      0.00000
     16       9.5785      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8793      1.00000
      2      -6.9989      1.00000
      3      -5.5971      1.00000
      4      -3.6569      1.00000
      5      -1.2187      1.00000
      6       1.4382      1.00000
      7       4.3207     -0.00000
      8       5.4945     -0.00000
      9       5.8710     -0.00000
     10       6.4620     -0.00000
     11       6.7457     -0.00000
     12       7.3188     -0.00000
     13       7.8104      0.00000
     14       7.8913      0.00000
     15       8.0045      0.00000
     16      10.0386      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8793      1.00000
      2      -6.9989      1.00000
      3      -5.5971      1.00000
      4      -3.6568      1.00000
      5      -1.2187      1.00000
      6       1.4383      1.00000
      7       4.3209     -0.00000
      8       5.4945     -0.00000
      9       5.8712     -0.00000
     10       6.4619     -0.00000
     11       6.7459     -0.00000
     12       7.3180     -0.00000
     13       7.8703      0.00000
     14       7.8959      0.00000
     15       8.5951      0.00000
     16       9.0739      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1363      1.00000
      2      -5.2534      1.00000
      3      -3.8469      1.00000
      4      -1.9201      1.00000
      5       0.4299      1.00000
      6       1.9521      1.00000
      7       2.7626      1.00091
      8       3.5045     -0.03456
      9       4.4175     -0.00000
     10       4.6396     -0.00000
     11       5.4675     -0.00000
     12       6.0875     -0.00000
     13       6.6606      0.00000
     14       7.2731      0.00000
     15       8.9246      0.00000
     16       8.9848      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1364      1.00000
      2      -5.2534      1.00000
      3      -3.8470      1.00000
      4      -1.9201      1.00000
      5       0.4299      1.00000
      6       1.9521      1.00000
      7       2.7625      1.00090
      8       3.5044     -0.03454
      9       4.4175     -0.00000
     10       4.6395     -0.00000
     11       5.4674     -0.00000
     12       6.0875     -0.00000
     13       6.7904      0.00000
     14       7.4483      0.00000
     15       8.6896      0.00000
     16       8.9179      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1364      1.00000
      2      -5.2534      1.00000
      3      -3.8469      1.00000
      4      -1.9201      1.00000
      5       0.4299      1.00000
      6       1.9521      1.00000
      7       2.7625      1.00090
      8       3.5043     -0.03452
      9       4.4175     -0.00000
     10       4.6396     -0.00000
     11       5.4676     -0.00000
     12       6.0875     -0.00000
     13       6.7115      0.00000
     14       7.2266      0.00000
     15       8.6112      0.00000
     16       8.8083      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1363      1.00000
      2      -5.2534      1.00000
      3      -3.8469      1.00000
      4      -1.9201      1.00000
      5       0.4299      1.00000
      6       1.9521      1.00000
      7       2.7626      1.00091
      8       3.5045     -0.03455
      9       4.4175     -0.00000
     10       4.6395     -0.00000
     11       5.4674     -0.00000
     12       6.0874     -0.00000
     13       6.6794      0.00000
     14       7.2309      0.00000
     15       8.7348      0.00000
     16       9.0024      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1364      1.00000
      2      -5.2534      1.00000
      3      -3.8470      1.00000
      4      -1.9201      1.00000
      5       0.4299      1.00000
      6       1.9521      1.00000
      7       2.7625      1.00090
      8       3.5044     -0.03453
      9       4.4175     -0.00000
     10       4.6396     -0.00000
     11       5.4674     -0.00000
     12       6.0875     -0.00000
     13       6.8349      0.00000
     14       7.3368      0.00000
     15       8.5565      0.00000
     16       8.8301      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1363      1.00000
      2      -5.2534      1.00000
      3      -3.8469      1.00000
      4      -1.9201      1.00000
      5       0.4299      1.00000
      6       1.9521      1.00000
      7       2.7626      1.00091
      8       3.5043     -0.03452
      9       4.4175     -0.00000
     10       4.6395     -0.00000
     11       5.4675     -0.00000
     12       6.0875     -0.00000
     13       6.6869      0.00000
     14       7.3297      0.00000
     15       8.9236      0.00000
     16       8.9291      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8889      1.00000
      2      -3.0095      1.00000
      3      -1.6242      1.00000
      4      -1.1567      1.00000
      5      -0.3707      1.00000
      6       0.2051      1.00000
      7       1.2992      1.00000
      8       2.8142      1.00274
      9       3.2035      0.77944
     10       4.1251     -0.00000
     11       4.7947     -0.00000
     12       5.6276     -0.00000
     13       5.9414      0.00000
     14       6.7579      0.00000
     15       8.0407      0.00000
     16       8.2883      0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8889      1.00000
      2      -3.0095      1.00000
      3      -1.6242      1.00000
      4      -1.1567      1.00000
      5      -0.3707      1.00000
      6       0.2051      1.00000
      7       1.2990      1.00000
      8       2.8139      1.00272
      9       3.2036      0.77911
     10       4.1251     -0.00000
     11       4.7946     -0.00000
     12       5.6291     -0.00000
     13       5.8660      0.00000
     14       6.8552      0.00000
     15       8.0781      0.00000
     16       8.2561      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8889      1.00000
      2      -3.0095      1.00000
      3      -1.6242      1.00000
      4      -1.1567      1.00000
      5      -0.3707      1.00000
      6       0.2052      1.00000
      7       1.2991      1.00000
      8       2.8141      1.00273
      9       3.2035      0.77950
     10       4.1251     -0.00000
     11       4.7948     -0.00000
     12       5.6302     -0.00000
     13       5.9013      0.00000
     14       6.8649      0.00000
     15       8.0997      0.00000
     16       8.1253      0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8889      1.00000
      2      -3.0095      1.00000
      3      -1.6242      1.00000
      4      -1.1567      1.00000
      5      -0.3707      1.00000
      6       0.2051      1.00000
      7       1.2992      1.00000
      8       2.8142      1.00274
      9       3.2035      0.77945
     10       4.1251     -0.00000
     11       4.7947     -0.00000
     12       5.6279     -0.00000
     13       5.9666      0.00000
     14       6.8457      0.00000
     15       8.1048      0.00000
     16       8.1213      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8889      1.00000
      2      -3.0095      1.00000
      3      -1.6243      1.00000
      4      -1.1567      1.00000
      5      -0.3707      1.00000
      6       0.2051      1.00000
      7       1.2991      1.00000
      8       2.8141      1.00273
      9       3.2035      0.77966
     10       4.1251     -0.00000
     11       4.7947     -0.00000
     12       5.6290     -0.00000
     13       5.9927      0.00000
     14       6.6973      0.00000
     15       8.2037      0.00000
     16       8.2938      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8889      1.00000
      2      -3.0095      1.00000
      3      -1.6242      1.00000
      4      -1.1567      1.00000
      5      -0.3707      1.00000
      6       0.2051      1.00000
      7       1.2990      1.00000
      8       2.8139      1.00272
      9       3.2036      0.77930
     10       4.1251     -0.00000
     11       4.7947     -0.00000
     12       5.6261     -0.00000
     13       5.9464      0.00000
     14       6.8176      0.00000
     15       7.9787      0.00000
     16       8.3054      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1371      1.00000
      2      -3.2574      1.00000
      3      -1.8606      1.00000
      4      -0.0179      1.00000
      5       1.2634      1.00000
      6       1.2662      1.00000
      7       1.7125      1.00000
      8       2.1455      1.00000
      9       2.8940      1.01101
     10       3.4091      0.04849
     11       4.1903     -0.00000
     12       5.3283     -0.00000
     13       5.4104      0.00000
     14       6.0774      0.00000
     15       7.9165      0.00000
     16       8.1577      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1372      1.00000
      2      -3.2575      1.00000
      3      -1.8606      1.00000
      4      -0.0179      1.00000
      5       1.2634      1.00000
      6       1.2662      1.00000
      7       1.7126      1.00000
      8       2.1455      1.00000
      9       2.8939      1.01100
     10       3.4090      0.04864
     11       4.1903     -0.00000
     12       5.3280     -0.00000
     13       5.4974      0.00000
     14       5.9981      0.00000
     15       7.8560      0.00000
     16       8.0994      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1372      1.00000
      2      -3.2574      1.00000
      3      -1.8606      1.00000
      4      -0.0179      1.00000
      5       1.2634      1.00000
      6       1.2662      1.00000
      7       1.7126      1.00000
      8       2.1454      1.00000
      9       2.8941      1.01106
     10       3.4092      0.04815
     11       4.1902     -0.00000
     12       5.3283     -0.00000
     13       5.5336      0.00000
     14       5.9927      0.00000
     15       7.8564      0.00000
     16       8.1173      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6604      1.00000
      2      -1.6263      1.00000
      3      -0.7916      1.00000
      4      -0.7850      1.00000
      5       0.3344      1.00000
      6       0.7194      1.00000
      7       1.0540      1.00000
      8       1.7515      1.00000
      9       2.3446      1.00000
     10       2.6005      1.00001
     11       3.9192     -0.00002
     12       5.3665     -0.00000
     13       5.3688      0.00000
     14       5.5727      0.00000
     15       7.3175      0.00000
     16       7.5886      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6603      1.00000
      2      -1.6263      1.00000
      3      -0.7917      1.00000
      4      -0.7849      1.00000
      5       0.3344      1.00000
      6       0.7194      1.00000
      7       1.0540      1.00000
      8       1.7515      1.00000
      9       2.3444      1.00000
     10       2.6003      1.00001
     11       3.9193     -0.00002
     12       5.2827     -0.00000
     13       5.4039      0.00000
     14       5.6668      0.00000
     15       7.3404      0.00000
     16       7.6640      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6604      1.00000
      2      -1.6263      1.00000
      3      -0.7916      1.00000
      4      -0.7850      1.00000
      5       0.3343      1.00000
      6       0.7194      1.00000
      7       1.0540      1.00000
      8       1.7514      1.00000
      9       2.3446      1.00000
     10       2.6005      1.00001
     11       3.9194     -0.00002
     12       5.2882     -0.00000
     13       5.4852      0.00000
     14       5.6886      0.00000
     15       7.1811      0.00000
     16       7.6293      0.00000
 Fermi energy:         3.2736975925

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8562      1.00000
      2      -9.9817      1.00000
      3      -8.5949      1.00000
      4      -6.6690      1.00000
      5      -4.2586      1.00000
      6      -1.5046      1.00000
      7       1.7283      1.00000
      8       4.6937     -0.00000
      9       5.3656     -0.00000
     10       7.9180     -0.00000
     11       8.0093     -0.00000
     12      11.9526      0.00000
     13      12.1500      0.00000
     14      16.3175      0.00000
     15      16.3935      0.00000
     16      16.6627      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6084      1.00000
      2      -9.7334      1.00000
      3      -8.3454      1.00000
      4      -6.4174      1.00000
      5      -4.0017      1.00000
      6      -1.2535      1.00000
      7       1.9829      1.00000
      8       4.9113     -0.00000
      9       5.5732     -0.00000
     10       8.1176     -0.00000
     11       8.2056     -0.00000
     12      12.1403      0.00000
     13      12.4887      0.00000
     14      12.5743      0.00000
     15      13.5759      0.00000
     16      14.4528      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6084      1.00000
      2      -9.7334      1.00000
      3      -8.3454      1.00000
      4      -6.4174      1.00000
      5      -4.0017      1.00000
      6      -1.2535      1.00000
      7       1.9829      1.00000
      8       4.9113     -0.00000
      9       5.5732     -0.00000
     10       8.1176     -0.00000
     11       8.2056     -0.00000
     12      12.1925      0.00000
     13      12.4919      0.00000
     14      12.5266      0.00000
     15      13.5676      0.00000
     16      14.8307      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6084      1.00000
      2      -9.7334      1.00000
      3      -8.3454      1.00000
      4      -6.4174      1.00000
      5      -4.0017      1.00000
      6      -1.2535      1.00000
      7       1.9829      1.00000
      8       4.9113     -0.00000
      9       5.5732     -0.00000
     10       8.1175     -0.00000
     11       8.2055     -0.00000
     12      12.1430      0.00000
     13      12.4644      0.00000
     14      12.5956      0.00000
     15      13.6042      0.00000
     16      15.0346      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8648      1.00000
      2      -8.9885      1.00000
      3      -7.5965      1.00000
      4      -5.6632      1.00000
      5      -3.2340      1.00000
      6      -0.5037      1.00000
      7       2.7202      1.00031
      8       5.5343     -0.00000
      9       6.1875     -0.00000
     10       8.4152     -0.00000
     11       8.7543     -0.00000
     12       9.3025      0.00000
     13       9.6919      0.00000
     14      10.8127      0.00000
     15      12.3731      0.00000
     16      12.7630      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8648      1.00000
      2      -8.9885      1.00000
      3      -7.5965      1.00000
      4      -5.6632      1.00000
      5      -3.2340      1.00000
      6      -0.5037      1.00000
      7       2.7202      1.00031
      8       5.5343     -0.00000
      9       6.1876     -0.00000
     10       8.4160     -0.00000
     11       8.7539     -0.00000
     12       9.3039      0.00000
     13       9.6901      0.00000
     14      10.8079      0.00000
     15      12.4681      0.00000
     16      12.6066      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8648      1.00000
      2      -8.9885      1.00000
      3      -7.5965      1.00000
      4      -5.6632      1.00000
      5      -3.2340      1.00000
      6      -0.5037      1.00000
      7       2.7202      1.00031
      8       5.5343     -0.00000
      9       6.1875     -0.00000
     10       8.4158     -0.00000
     11       8.7541     -0.00000
     12       9.3035      0.00000
     13       9.6954      0.00000
     14      10.7868      0.00000
     15      12.5649      0.00000
     16      12.6039      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6246      1.00000
      2      -7.7456      1.00000
      3      -6.3473      1.00000
      4      -4.4077      1.00000
      5      -1.9673      1.00000
      6       0.7200      1.00000
      7       3.7397     -0.00245
      8       5.0387     -0.00000
      9       5.9244     -0.00000
     10       6.7398     -0.00000
     11       7.2113     -0.00000
     12       7.4927     -0.00000
     13       8.6953      0.00000
     14       9.8121      0.00000
     15       9.8961      0.00000
     16      10.8595      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6246      1.00000
      2      -7.7456      1.00000
      3      -6.3473      1.00000
      4      -4.4077      1.00000
      5      -1.9673      1.00000
      6       0.7200      1.00000
      7       3.7397     -0.00245
      8       5.0388     -0.00000
      9       5.9244     -0.00000
     10       6.7406     -0.00000
     11       7.2131     -0.00000
     12       7.5396     -0.00000
     13       8.6708      0.00000
     14       9.7588      0.00000
     15       9.8859      0.00000
     16      10.8556      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6246      1.00000
      2      -7.7456      1.00000
      3      -6.3473      1.00000
      4      -4.4077      1.00000
      5      -1.9673      1.00000
      6       0.7200      1.00000
      7       3.7397     -0.00245
      8       5.0387     -0.00000
      9       5.9244     -0.00000
     10       6.7399     -0.00000
     11       7.2127     -0.00000
     12       7.5533     -0.00000
     13       8.6395      0.00000
     14       9.7405      0.00000
     15       9.9119      0.00000
     16      10.8697      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8848      1.00000
      2      -6.0017      1.00000
      3      -4.5968      1.00000
      4      -2.6615      1.00000
      5      -0.2844      1.00000
      6       1.2265      1.00000
      7       2.0817      1.00000
      8       2.8504      1.00533
      9       3.7534     -0.00181
     10       5.4990     -0.00000
     11       5.7037     -0.00000
     12       7.7227     -0.00000
     13       8.3893      0.00000
     14       8.6353      0.00000
     15      10.1303      0.00000
     16      10.7260      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8848      1.00000
      2      -6.0017      1.00000
      3      -4.5968      1.00000
      4      -2.6615      1.00000
      5      -0.2845      1.00000
      6       1.2265      1.00000
      7       2.0817      1.00000
      8       2.8505      1.00535
      9       3.7534     -0.00181
     10       5.4989     -0.00000
     11       5.7035     -0.00000
     12       7.7227     -0.00000
     13       8.2692      0.00000
     14       8.7053      0.00000
     15       9.9882      0.00000
     16      10.9724      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8848      1.00000
      2      -6.0017      1.00000
      3      -4.5968      1.00000
      4      -2.6615      1.00000
      5      -0.2845      1.00000
      6       1.2265      1.00000
      7       2.0817      1.00000
      8       2.8505      1.00535
      9       3.7534     -0.00181
     10       5.4989     -0.00000
     11       5.7035     -0.00000
     12       7.7227     -0.00000
     13       8.4410      0.00000
     14       8.5156      0.00000
     15      10.3080      0.00000
     16      10.6340      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6413      1.00000
      2      -3.7569      1.00000
      3      -2.3660      1.00000
      4      -1.9072      1.00000
      5      -1.1038      1.00000
      6      -0.5107      1.00000
      7       0.5730      1.00000
      8       2.1924      1.00000
      9       2.6158      1.00002
     10       4.6517     -0.00000
     11       4.8859     -0.00000
     12       7.1675     -0.00000
     13       8.0454      0.00000
     14       9.6024      0.00000
     15      10.1797      0.00000
     16      10.2162      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6413      1.00000
      2      -3.7569      1.00000
      3      -2.3660      1.00000
      4      -1.9072      1.00000
      5      -1.1038      1.00000
      6      -0.5108      1.00000
      7       0.5731      1.00000
      8       2.1928      1.00000
      9       2.6156      1.00002
     10       4.6518     -0.00000
     11       4.8858     -0.00000
     12       7.1676     -0.00000
     13       7.7588      0.00000
     14       9.9475      0.00000
     15      10.3058      0.00000
     16      10.8470      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6413      1.00000
      2      -3.7569      1.00000
      3      -2.3660      1.00000
      4      -1.9072      1.00000
      5      -1.1038      1.00000
      6      -0.5108      1.00000
      7       0.5730      1.00000
      8       2.1927      1.00000
      9       2.6157      1.00002
     10       4.6518     -0.00000
     11       4.8859     -0.00000
     12       7.1676     -0.00000
     13       7.6609      0.00000
     14       9.9515      0.00000
     15      10.0247      0.00000
     16      10.3201      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1127      1.00000
      2      -9.2369      1.00000
      3      -7.8462      1.00000
      4      -5.9146      1.00000
      5      -3.4895      1.00000
      6      -0.7528      1.00000
      7       2.4797      1.00000
      8       5.3354     -0.00000
      9       5.9853     -0.00000
     10       8.4976     -0.00000
     11       8.5611     -0.00000
     12      11.0339      0.00000
     13      11.3227      0.00000
     14      11.4543      0.00000
     15      11.7219      0.00000
     16      12.5427      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1127      1.00000
      2      -9.2369      1.00000
      3      -7.8462      1.00000
      4      -5.9146      1.00000
      5      -3.4895      1.00000
      6      -0.7528      1.00000
      7       2.4797      1.00000
      8       5.3354     -0.00000
      9       5.9853     -0.00000
     10       8.4979     -0.00000
     11       8.5611     -0.00000
     12      11.0328      0.00000
     13      11.3737      0.00000
     14      11.4011      0.00000
     15      11.7971      0.00000
     16      12.3161      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1127      1.00000
      2      -9.2369      1.00000
      3      -7.8462      1.00000
      4      -5.9146      1.00000
      5      -3.4895      1.00000
      6      -0.7528      1.00000
      7       2.4797      1.00000
      8       5.3354     -0.00000
      9       5.9853     -0.00000
     10       8.4974     -0.00000
     11       8.5607     -0.00000
     12      11.0362      0.00000
     13      11.2112      0.00000
     14      11.6062      0.00000
     15      11.6687      0.00000
     16      12.5467      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1209      1.00000
      2      -8.2430      1.00000
      3      -6.8472      1.00000
      4      -4.9097      1.00000
      5      -2.4716      1.00000
      6       0.2381      1.00000
      7       3.4100      0.04925
      8       6.0204     -0.00000
      9       6.7407     -0.00000
     10       7.3227     -0.00000
     11       7.8752     -0.00000
     12       9.0216      0.00000
     13       9.2456      0.00000
     14       9.5748      0.00000
     15       9.8118      0.00000
     16      10.3918      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1209      1.00000
      2      -8.2430      1.00000
      3      -6.8472      1.00000
      4      -4.9097      1.00000
      5      -2.4716      1.00000
      6       0.2381      1.00000
      7       3.4100      0.04922
      8       6.0201     -0.00000
      9       6.7403     -0.00000
     10       7.3227     -0.00000
     11       7.8752     -0.00000
     12       9.0205      0.00000
     13       9.2210      0.00000
     14       9.5715      0.00000
     15       9.8599      0.00000
     16      10.6128      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1209      1.00000
      2      -8.2430      1.00000
      3      -6.8472      1.00000
      4      -4.9097      1.00000
      5      -2.4716      1.00000
      6       0.2381      1.00000
      7       3.4100      0.04926
      8       6.0206     -0.00000
      9       6.7419     -0.00000
     10       7.3231     -0.00000
     11       7.8753     -0.00000
     12       9.0252      0.00000
     13       9.3741      0.00000
     14       9.4489      0.00000
     15       9.8561      0.00000
     16      10.2036      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1209      1.00000
      2      -8.2430      1.00000
      3      -6.8472      1.00000
      4      -4.9097      1.00000
      5      -2.4716      1.00000
      6       0.2381      1.00000
      7       3.4100      0.04925
      8       6.0209     -0.00000
      9       6.7413     -0.00000
     10       7.3233     -0.00000
     11       7.8753     -0.00000
     12       9.0227      0.00000
     13       9.2009      0.00000
     14       9.6563      0.00000
     15       9.8057      0.00000
     16      10.1628      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1209      1.00000
      2      -8.2430      1.00000
      3      -6.8472      1.00000
      4      -4.9097      1.00000
      5      -2.4716      1.00000
      6       0.2381      1.00000
      7       3.4100      0.04925
      8       6.0207     -0.00000
      9       6.7410     -0.00000
     10       7.3231     -0.00000
     11       7.8752     -0.00000
     12       9.0234      0.00000
     13       9.2008      0.00000
     14       9.6318      0.00000
     15       9.9053      0.00000
     16      10.0435      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1209      1.00000
      2      -8.2430      1.00000
      3      -6.8472      1.00000
      4      -4.9097      1.00000
      5      -2.4716      1.00000
      6       0.2381      1.00000
      7       3.4100      0.04923
      8       6.0209     -0.00000
      9       6.7415     -0.00000
     10       7.3234     -0.00000
     11       7.8752     -0.00000
     12       9.0245      0.00000
     13       9.1948      0.00000
     14       9.5553      0.00000
     15       9.9590      0.00000
     16      10.0937      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6309      1.00000
      2      -6.7497      1.00000
      3      -5.3470      1.00000
      4      -3.4069      1.00000
      5      -0.9755      1.00000
      6       1.6277      1.00000
      7       3.2172      0.72843
      8       4.1852     -0.00000
      9       5.1025     -0.00000
     10       5.5898     -0.00000
     11       7.2068     -0.00000
     12       7.5280     -0.00000
     13       8.1544      0.00000
     14       8.6213      0.00000
     15       9.0717      0.00000
     16       9.7295      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6309      1.00000
      2      -6.7497      1.00000
      3      -5.3470      1.00000
      4      -3.4070      1.00000
      5      -0.9755      1.00000
      6       1.6277      1.00000
      7       3.2172      0.72839
      8       4.1853     -0.00000
      9       5.1023     -0.00000
     10       5.5898     -0.00000
     11       7.2073     -0.00000
     12       7.5299     -0.00000
     13       8.0727      0.00000
     14       8.6075      0.00000
     15       9.2395      0.00000
     16       9.5796      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6309      1.00000
      2      -6.7497      1.00000
      3      -5.3470      1.00000
      4      -3.4070      1.00000
      5      -0.9755      1.00000
      6       1.6277      1.00000
      7       3.2172      0.72830
      8       4.1853     -0.00000
      9       5.1024     -0.00000
     10       5.5898     -0.00000
     11       7.2072     -0.00000
     12       7.5297     -0.00000
     13       8.0855      0.00000
     14       8.5793      0.00000
     15       9.1869      0.00000
     16       9.5976      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6309      1.00000
      2      -6.7497      1.00000
      3      -5.3470      1.00000
      4      -3.4070      1.00000
      5      -0.9755      1.00000
      6       1.6277      1.00000
      7       3.2172      0.72839
      8       4.1852     -0.00000
      9       5.1025     -0.00000
     10       5.5899     -0.00000
     11       7.2069     -0.00000
     12       7.5277     -0.00000
     13       8.1029      0.00000
     14       8.4989      0.00000
     15       9.0628      0.00000
     16      10.5605      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6309      1.00000
      2      -6.7497      1.00000
      3      -5.3470      1.00000
      4      -3.4070      1.00000
      5      -0.9755      1.00000
      6       1.6277      1.00000
      7       3.2172      0.72832
      8       4.1852     -0.00000
      9       5.1024     -0.00000
     10       5.5898     -0.00000
     11       7.2067     -0.00000
     12       7.5282     -0.00000
     13       8.0730      0.00000
     14       8.6244      0.00000
     15       9.0621      0.00000
     16      10.0923      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6309      1.00000
      2      -6.7497      1.00000
      3      -5.3470      1.00000
      4      -3.4069      1.00000
      5      -0.9755      1.00000
      6       1.6277      1.00000
      7       3.2172      0.72836
      8       4.1853     -0.00000
      9       5.1025     -0.00000
     10       5.5898     -0.00000
     11       7.2071     -0.00000
     12       7.5292     -0.00000
     13       8.0892      0.00000
     14       8.6039      0.00000
     15       9.0284      0.00000
     16       9.6221      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6385      1.00000
      2      -4.7540      1.00000
      3      -3.3496      1.00000
      4      -1.4469      1.00000
      5      -0.2111      1.00000
      6       0.4357      1.00000
      7       1.3175      1.00000
      8       2.3943      1.00000
      9       3.7939     -0.00074
     10       4.1388     -0.00000
     11       6.2536     -0.00000
     12       6.6978     -0.00000
     13       8.0814      0.00000
     14       8.8727      0.00000
     15       9.1424      0.00000
     16       9.3169      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6385      1.00000
      2      -4.7540      1.00000
      3      -3.3496      1.00000
      4      -1.4469      1.00000
      5      -0.2111      1.00000
      6       0.4356      1.00000
      7       1.3176      1.00000
      8       2.3945      1.00000
      9       3.7939     -0.00074
     10       4.1388     -0.00000
     11       6.2537     -0.00000
     12       6.6974     -0.00000
     13       7.7978      0.00000
     14       8.5731      0.00000
     15       9.0834      0.00000
     16       9.5249      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6385      1.00000
      2      -4.7541      1.00000
      3      -3.3496      1.00000
      4      -1.4469      1.00000
      5      -0.2111      1.00000
      6       0.4356      1.00000
      7       1.3176      1.00000
      8       2.3944      1.00000
      9       3.7940     -0.00074
     10       4.1388     -0.00000
     11       6.2536     -0.00000
     12       6.6971     -0.00000
     13       7.8635      0.00000
     14       8.6888      0.00000
     15       9.2181      0.00000
     16       9.4655      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6385      1.00000
      2      -4.7541      1.00000
      3      -3.3496      1.00000
      4      -1.4469      1.00000
      5      -0.2111      1.00000
      6       0.4357      1.00000
      7       1.3175      1.00000
      8       2.3943      1.00000
      9       3.7939     -0.00074
     10       4.1388     -0.00000
     11       6.2536     -0.00000
     12       6.6974     -0.00000
     13       7.8349      0.00000
     14       8.8272      0.00000
     15       9.0768      0.00000
     16       9.3955      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6385      1.00000
      2      -4.7540      1.00000
      3      -3.3496      1.00000
      4      -1.4469      1.00000
      5      -0.2111      1.00000
      6       0.4356      1.00000
      7       1.3175      1.00000
      8       2.3944      1.00000
      9       3.7940     -0.00074
     10       4.1388     -0.00000
     11       6.2536     -0.00000
     12       6.6977     -0.00000
     13       8.0019      0.00000
     14       8.4749      0.00000
     15       9.2807      0.00000
     16       9.3660      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6385      1.00000
      2      -4.7540      1.00000
      3      -3.3496      1.00000
      4      -1.4469      1.00000
      5      -0.2111      1.00000
      6       0.4356      1.00000
      7       1.3176      1.00000
      8       2.3945      1.00000
      9       3.7940     -0.00074
     10       4.1388     -0.00000
     11       6.2536     -0.00000
     12       6.6979     -0.00000
     13       7.7875      0.00000
     14       8.6693      0.00000
     15       9.0914      0.00000
     16       9.2947      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1608      1.00000
      2      -3.1284      1.00000
      3      -2.2849      1.00000
      4      -2.2539      1.00000
      5      -1.1131      1.00000
      6      -0.7068      1.00000
      7       0.8697      1.00000
      8       1.6276      1.00000
      9       3.5871     -0.02459
     10       3.7267     -0.00311
     11       5.8413     -0.00000
     12       6.2189     -0.00000
     13       7.4979      0.00000
     14       8.1487      0.00000
     15       9.1544      0.00000
     16       9.2262      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1608      1.00000
      2      -3.1283      1.00000
      3      -2.2850      1.00000
      4      -2.2538      1.00000
      5      -1.1132      1.00000
      6      -0.7068      1.00000
      7       0.8697      1.00000
      8       1.6278      1.00000
      9       3.5872     -0.02457
     10       3.7267     -0.00311
     11       5.8413     -0.00000
     12       6.2188     -0.00000
     13       7.4422      0.00000
     14       8.2193      0.00000
     15       9.0808      0.00000
     16       9.1042      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1608      1.00000
      2      -3.1284      1.00000
      3      -2.2849      1.00000
      4      -2.2539      1.00000
      5      -1.1131      1.00000
      6      -0.7068      1.00000
      7       0.8697      1.00000
      8       1.6278      1.00000
      9       3.5873     -0.02455
     10       3.7267     -0.00311
     11       5.8414     -0.00000
     12       6.2186     -0.00000
     13       7.4651      0.00000
     14       8.1776      0.00000
     15       9.0577      0.00000
     16       9.1342      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8793      1.00000
      2      -6.9989      1.00000
      3      -5.5972      1.00000
      4      -3.6569      1.00000
      5      -1.2187      1.00000
      6       1.4382      1.00000
      7       4.3206     -0.00000
      8       5.4945     -0.00000
      9       5.8709     -0.00000
     10       6.4619     -0.00000
     11       6.7457     -0.00000
     12       7.3181     -0.00000
     13       7.8443      0.00000
     14       7.9158      0.00000
     15       8.0051      0.00000
     16      10.0280      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8793      1.00000
      2      -6.9989      1.00000
      3      -5.5972      1.00000
      4      -3.6569      1.00000
      5      -1.2187      1.00000
      6       1.4382      1.00000
      7       4.3206     -0.00000
      8       5.4945     -0.00000
      9       5.8710     -0.00000
     10       6.4619     -0.00000
     11       6.7456     -0.00000
     12       7.3182     -0.00000
     13       7.8521      0.00000
     14       7.9168      0.00000
     15       7.9651      0.00000
     16      10.1500      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8793      1.00000
      2      -6.9989      1.00000
      3      -5.5972      1.00000
      4      -3.6569      1.00000
      5      -1.2187      1.00000
      6       1.4382      1.00000
      7       4.3206     -0.00000
      8       5.4944     -0.00000
      9       5.8709     -0.00000
     10       6.4620     -0.00000
     11       6.7456     -0.00000
     12       7.3176     -0.00000
     13       7.8342      0.00000
     14       7.8919      0.00000
     15       8.0024      0.00000
     16       9.8489      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1364      1.00000
      2      -5.2534      1.00000
      3      -3.8470      1.00000
      4      -1.9202      1.00000
      5       0.4299      1.00000
      6       1.9521      1.00000
      7       2.7624      1.00090
      8       3.5043     -0.03452
      9       4.4174     -0.00000
     10       4.6394     -0.00000
     11       5.4674     -0.00000
     12       6.0873     -0.00000
     13       6.7538      0.00000
     14       7.3766      0.00000
     15       8.3604      0.00000
     16       9.0220      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1364      1.00000
      2      -5.2534      1.00000
      3      -3.8470      1.00000
      4      -1.9202      1.00000
      5       0.4298      1.00000
      6       1.9521      1.00000
      7       2.7624      1.00090
      8       3.5045     -0.03455
      9       4.4174     -0.00000
     10       4.6395     -0.00000
     11       5.4675     -0.00000
     12       6.0874     -0.00000
     13       6.7281      0.00000
     14       7.3505      0.00000
     15       8.7891      0.00000
     16       8.9244      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1364      1.00000
      2      -5.2534      1.00000
      3      -3.8470      1.00000
      4      -1.9202      1.00000
      5       0.4298      1.00000
      6       1.9521      1.00000
      7       2.7625      1.00090
      8       3.5045     -0.03455
      9       4.4175     -0.00000
     10       4.6394     -0.00000
     11       5.4675     -0.00000
     12       6.0874     -0.00000
     13       6.6851      0.00000
     14       7.1980      0.00000
     15       8.8475      0.00000
     16       9.0775      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1364      1.00000
      2      -5.2534      1.00000
      3      -3.8470      1.00000
      4      -1.9202      1.00000
      5       0.4299      1.00000
      6       1.9521      1.00000
      7       2.7624      1.00090
      8       3.5043     -0.03452
      9       4.4175     -0.00000
     10       4.6395     -0.00000
     11       5.4674     -0.00000
     12       6.0874     -0.00000
     13       6.7623      0.00000
     14       7.1925      0.00000
     15       8.7202      0.00000
     16       8.8684      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1364      1.00000
      2      -5.2534      1.00000
      3      -3.8470      1.00000
      4      -1.9202      1.00000
      5       0.4298      1.00000
      6       1.9521      1.00000
      7       2.7624      1.00090
      8       3.5044     -0.03454
      9       4.4175     -0.00000
     10       4.6394     -0.00000
     11       5.4676     -0.00000
     12       6.0875     -0.00000
     13       6.7847      0.00000
     14       7.1714      0.00000
     15       8.7419      0.00000
     16       8.9588      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1364      1.00000
      2      -5.2534      1.00000
      3      -3.8470      1.00000
      4      -1.9202      1.00000
      5       0.4298      1.00000
      6       1.9521      1.00000
      7       2.7624      1.00090
      8       3.5045     -0.03456
      9       4.4175     -0.00000
     10       4.6394     -0.00000
     11       5.4674     -0.00000
     12       6.0873     -0.00000
     13       6.6782      0.00000
     14       7.2083      0.00000
     15       9.0195      0.00000
     16       9.0883      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8890      1.00000
      2      -3.0095      1.00000
      3      -1.6243      1.00000
      4      -1.1567      1.00000
      5      -0.3707      1.00000
      6       0.2051      1.00000
      7       1.2989      1.00000
      8       2.8138      1.00272
      9       3.2035      0.77945
     10       4.1251     -0.00000
     11       4.7946     -0.00000
     12       5.6310     -0.00000
     13       5.9997      0.00000
     14       6.8349      0.00000
     15       8.0329      0.00000
     16       8.1395      0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8889      1.00000
      2      -3.0095      1.00000
      3      -1.6243      1.00000
      4      -1.1567      1.00000
      5      -0.3707      1.00000
      6       0.2050      1.00000
      7       1.2990      1.00000
      8       2.8141      1.00274
      9       3.2035      0.77953
     10       4.1251     -0.00000
     11       4.7947     -0.00000
     12       5.6323     -0.00000
     13       5.9753      0.00000
     14       6.7679      0.00000
     15       7.9763      0.00000
     16       8.2958      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8890      1.00000
      2      -3.0095      1.00000
      3      -1.6243      1.00000
      4      -1.1567      1.00000
      5      -0.3707      1.00000
      6       0.2050      1.00000
      7       1.2990      1.00000
      8       2.8141      1.00274
      9       3.2035      0.77925
     10       4.1251     -0.00000
     11       4.7946     -0.00000
     12       5.6296     -0.00000
     13       5.8861      0.00000
     14       6.7790      0.00000
     15       8.0202      0.00000
     16       8.2716      0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8890      1.00000
      2      -3.0095      1.00000
      3      -1.6243      1.00000
      4      -1.1567      1.00000
      5      -0.3707      1.00000
      6       0.2051      1.00000
      7       1.2990      1.00000
      8       2.8138      1.00272
      9       3.2035      0.77936
     10       4.1251     -0.00000
     11       4.7946     -0.00000
     12       5.6300     -0.00000
     13       6.0207      0.00000
     14       6.8737      0.00000
     15       7.8405      0.00000
     16       8.2888      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8889      1.00000
      2      -3.0095      1.00000
      3      -1.6243      1.00000
      4      -1.1567      1.00000
      5      -0.3707      1.00000
      6       0.2050      1.00000
      7       1.2989      1.00000
      8       2.8140      1.00273
      9       3.2035      0.77935
     10       4.1251     -0.00000
     11       4.7946     -0.00000
     12       5.6285     -0.00000
     13       5.9405      0.00000
     14       6.8243      0.00000
     15       8.0985      0.00000
     16       8.1149      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8890      1.00000
      2      -3.0095      1.00000
      3      -1.6243      1.00000
      4      -1.1567      1.00000
      5      -0.3707      1.00000
      6       0.2050      1.00000
      7       1.2990      1.00000
      8       2.8142      1.00274
      9       3.2034      0.77982
     10       4.1251     -0.00000
     11       4.7946     -0.00000
     12       5.6292     -0.00000
     13       5.9438      0.00000
     14       6.7737      0.00000
     15       8.0893      0.00000
     16       8.2764      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1372      1.00000
      2      -3.2574      1.00000
      3      -1.8606      1.00000
      4      -0.0179      1.00000
      5       1.2634      1.00000
      6       1.2661      1.00000
      7       1.7125      1.00000
      8       2.1454      1.00000
      9       2.8939      1.01099
     10       3.4090      0.04874
     11       4.1903     -0.00000
     12       5.3276     -0.00000
     13       5.4062      0.00000
     14       6.0405      0.00000
     15       7.8865      0.00000
     16       8.2556      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1372      1.00000
      2      -3.2574      1.00000
      3      -1.8606      1.00000
      4      -0.0180      1.00000
      5       1.2634      1.00000
      6       1.2662      1.00000
      7       1.7125      1.00000
      8       2.1454      1.00000
      9       2.8938      1.01099
     10       3.4091      0.04839
     11       4.1904     -0.00000
     12       5.3278     -0.00000
     13       5.5852      0.00000
     14       5.9864      0.00000
     15       7.8374      0.00000
     16       7.8848      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1372      1.00000
      2      -3.2575      1.00000
      3      -1.8607      1.00000
      4      -0.0180      1.00000
      5       1.2635      1.00000
      6       1.2661      1.00000
      7       1.7125      1.00000
      8       2.1455      1.00000
      9       2.8938      1.01099
     10       3.4090      0.04867
     11       4.1903     -0.00000
     12       5.3265     -0.00000
     13       5.4081      0.00000
     14       6.0871      0.00000
     15       7.9567      0.00000
     16       8.0243      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6604      1.00000
      2      -1.6263      1.00000
      3      -0.7916      1.00000
      4      -0.7850      1.00000
      5       0.3343      1.00000
      6       0.7193      1.00000
      7       1.0540      1.00000
      8       1.7514      1.00000
      9       2.3443      1.00000
     10       2.6002      1.00001
     11       3.9194     -0.00002
     12       5.4016     -0.00000
     13       5.4063      0.00000
     14       5.5520      0.00000
     15       7.3192      0.00000
     16       7.6255      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6604      1.00000
      2      -1.6263      1.00000
      3      -0.7916      1.00000
      4      -0.7850      1.00000
      5       0.3343      1.00000
      6       0.7194      1.00000
      7       1.0540      1.00000
      8       1.7514      1.00000
      9       2.3444      1.00000
     10       2.6004      1.00001
     11       3.9191     -0.00002
     12       5.3168     -0.00000
     13       5.3997      0.00000
     14       5.6381      0.00000
     15       7.3495      0.00000
     16       7.5576      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6604      1.00000
      2      -1.6263      1.00000
      3      -0.7917      1.00000
      4      -0.7850      1.00000
      5       0.3343      1.00000
      6       0.7193      1.00000
      7       1.0540      1.00000
      8       1.7515      1.00000
      9       2.3443      1.00000
     10       2.6004      1.00001
     11       3.9193     -0.00002
     12       5.3663     -0.00000
     13       5.5252      0.00000
     14       5.5548      0.00000
     15       7.3338      0.00000
     16       7.4498      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
  8.063  13.764  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.764  23.490  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.764  23.490   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.193 -62.058   0.000  -0.048   0.000  -0.000  -0.028  -0.000
-62.058  33.145  -0.000   0.016  -0.000   0.000   0.016   0.000
  0.000  -0.000   2.117  -0.000   0.000  -0.328   0.000  -0.000
 -0.048   0.016  -0.000   1.660   0.000   0.000  -0.255  -0.000
  0.000  -0.000   0.000   0.000   2.117  -0.000  -0.000  -0.328
 -0.000   0.000  -0.328   0.000  -0.000   0.051  -0.000   0.000
 -0.028   0.016   0.000  -0.255  -0.000  -0.000   0.039   0.000
 -0.000   0.000  -0.000  -0.000  -0.328   0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.008  -0.005  -0.001  -0.001   0.001   0.000   0.000  -0.000
 -0.005   0.002   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
 -0.001   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      0.0012: real time      0.0012
    FORHF :  cpu time    189.8338: real time    190.5423
    FORNL :  cpu time      0.2594: real time      0.2613
    FORCOR:  cpu time      1.2521: real time      1.2552
    OFIELD:  cpu time      0.0002: real time      0.0002

 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
 -----------------------------------------------------------------------------------------------
   0.929E-03 0.116E-03 0.183E+03   0.505E-13 0.258E-13 -.182E+03   -.100E-02 -.135E-03 -.125E+01
   0.457E-04 -.149E-03 0.912E+02   -.421E-14 0.426E-14 -.913E+02   0.163E-05 0.211E-03 0.342E+00
   -.254E-03 0.738E-03 0.663E-03   -.131E-12 -.813E-13 0.585E-11   0.187E-03 -.782E-03 -.701E-03
   0.574E-03 -.397E-03 -.912E+02   0.138E-12 0.792E-13 0.913E+02   -.716E-03 0.524E-03 -.341E+00
   -.237E-03 0.568E-03 -.183E+03   -.486E-13 -.245E-13 0.182E+03   0.246E-03 -.622E-03 0.125E+01
 -----------------------------------------------------------------------------------------------
   0.112E-02 0.918E-03 -.192E-02   0.439E-14 0.346E-14 0.284E-13   -.128E-02 -.804E-03 0.186E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000015     -0.000033     -0.100739
      0.00000      0.00000      2.33311         0.000090      0.000043      0.187544
      1.42873      0.82488      4.66621        -0.000030     -0.000049      0.000042
      2.85746      1.64976      6.99932        -0.000091      0.000101     -0.187432
      0.00000      0.00000      9.33242         0.000046     -0.000062      0.100585
 -----------------------------------------------------------------------------------
    total drift:                               -0.000212      0.000091     -0.000015


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88287135 eV

  energy  without entropy=      -13.87932022  energy(sigma->0) =      -13.88168764
 


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


    POTLOK:  cpu time      1.2524: real time      1.2555


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.218E-02   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      0.7637: real time      0.9884
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0576: real time      0.0578
    POTLOK:  cpu time      1.2542: real time      1.2574
    EDDIAG:  cpu time    252.0796: real time    253.1156
    CHARGE:  cpu time      0.1466: real time      0.1474
 writing wavefunctions
     LOOP+:  cpu time   7885.0869: real time   7915.2860


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


    POTLOK:  cpu time      0.4735: real time      0.4750
    SETDIJ:  cpu time      0.7996: real time      0.8013
    TRIAL :  cpu time    255.1278: real time    256.1156
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1467: real time      0.1474
    --------------------------------------------
      LOOP:  cpu time    256.5545: real time    257.5483

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5877473E-03  (-0.1947832E-02)
 number of electron      15.0000000 magnetization      -0.0000630
 augmentation part       -0.0010577 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.56400294
  -Hartree energ DENC   =      -705.55280698
  -exchange      EXHF   =        33.33391004
  -V(xc)+E(xc)   XCENC  =       -83.53053130
  PAW double counting   =    101612.55786075  -101511.60458146
  entropy T*S    EENTRO =        -0.00287914
  eigenvalues    EBANDS =       -34.22870547
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88227471 eV

  energy without entropy =      -13.87939557  energy(sigma->0) =      -13.88131500
  exchange ACFDT corr.  =        -0.00431548  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4591
    SETDIJ:  cpu time      0.7984: real time      0.8000
    TRIAL :  cpu time    254.5269: real time    255.5046
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1461: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time    255.9319: real time    256.9134

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9293876E-03  (-0.1576949E-02)
 number of electron      15.0000000 magnetization      -0.0000623
 augmentation part       -0.0010564 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.56400294
  -Hartree energ DENC   =      -705.13315940
  -exchange      EXHF   =        33.33157542
  -V(xc)+E(xc)   XCENC  =       -83.53139428
  PAW double counting   =    101605.53963470  -101504.58624751
  entropy T*S    EENTRO =        -0.00288432
  eigenvalues    EBANDS =       -34.64612108
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88320410 eV

  energy without entropy =      -13.88031978  energy(sigma->0) =      -13.88224266
  exchange ACFDT corr.  =        -0.00435259  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4591
    SETDIJ:  cpu time      0.7964: real time      0.7980
    TRIAL :  cpu time    255.5963: real time    256.5833
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1458: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time    256.9988: real time    257.9896

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9014223E-03  (-0.4435778E-03)
 number of electron      15.0000000 magnetization      -0.0000607
 augmentation part       -0.0010615 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.56400294
  -Hartree energ DENC   =      -704.90546230
  -exchange      EXHF   =        33.32985981
  -V(xc)+E(xc)   XCENC  =       -83.53206413
  PAW double counting   =    101600.58205228  -101499.62863662
  entropy T*S    EENTRO =        -0.00283272
  eigenvalues    EBANDS =       -34.87235744
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88410552 eV

  energy without entropy =      -13.88127280  energy(sigma->0) =      -13.88316128
  exchange ACFDT corr.  =        -0.00435666  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.7961: real time      0.7977
    TRIAL :  cpu time    255.2435: real time    256.2181
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1460: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time    256.6457: real time    257.6240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3018331E-03  (-0.2818197E-03)
 number of electron      15.0000000 magnetization      -0.0000586
 augmentation part       -0.0010690 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.56400294
  -Hartree energ DENC   =      -704.94969517
  -exchange      EXHF   =        33.32965676
  -V(xc)+E(xc)   XCENC  =       -83.53221151
  PAW double counting   =    101598.22889545  -101497.27556580
  entropy T*S    EENTRO =        -0.00279054
  eigenvalues    EBANDS =       -34.82804156
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88440735 eV

  energy without entropy =      -13.88161681  energy(sigma->0) =      -13.88347717
  exchange ACFDT corr.  =        -0.00433032  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7954: real time      0.7971
    TRIAL :  cpu time    254.9230: real time    255.8847
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1468: real time      0.1474
    --------------------------------------------
      LOOP:  cpu time    256.3253: real time    257.2908

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1251234E-03  (-0.2119819E-03)
 number of electron      15.0000000 magnetization      -0.0000566
 augmentation part       -0.0010745 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.56400294
  -Hartree energ DENC   =      -705.03123775
  -exchange      EXHF   =        33.33019218
  -V(xc)+E(xc)   XCENC  =       -83.53208885
  PAW double counting   =    101598.06121011  -101497.10795622
  entropy T*S    EENTRO =        -0.00277686
  eigenvalues    EBANDS =       -34.74724858
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88453248 eV

  energy without entropy =      -13.88175562  energy(sigma->0) =      -13.88360686
  exchange ACFDT corr.  =        -0.00430466  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.7943: real time      0.7960
    TRIAL :  cpu time    255.7528: real time    256.7234
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1466: real time      0.1472
    --------------------------------------------
      LOOP:  cpu time    257.1537: real time    258.1282

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1239130E-03  (-0.7053545E-04)
 number of electron      15.0000000 magnetization      -0.0000543
 augmentation part       -0.0010772 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.56400294
  -Hartree energ DENC   =      -705.04247060
  -exchange      EXHF   =        33.33075530
  -V(xc)+E(xc)   XCENC  =       -83.53192703
  PAW double counting   =    101600.46575716  -101499.51257213
  entropy T*S    EENTRO =        -0.00277278
  eigenvalues    EBANDS =       -34.73680942
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88465639 eV

  energy without entropy =      -13.88188360  energy(sigma->0) =      -13.88373213
  exchange ACFDT corr.  =        -0.00429072  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4587
    SETDIJ:  cpu time      0.7961: real time      0.7978
    TRIAL :  cpu time    252.7615: real time    253.7188
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1464: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time    254.1641: real time    255.1253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5106715E-04  (-0.4753858E-04)
 number of electron      15.0000000 magnetization      -0.0000520
 augmentation part       -0.0010772 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.56400294
  -Hartree energ DENC   =      -705.03710580
  -exchange      EXHF   =        33.33118736
  -V(xc)+E(xc)   XCENC  =       -83.53178565
  PAW double counting   =    101604.41075679  -101503.45760086
  entropy T*S    EENTRO =        -0.00276009
  eigenvalues    EBANDS =       -34.74277370
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88470746 eV

  energy without entropy =      -13.88194737  energy(sigma->0) =      -13.88378743
  exchange ACFDT corr.  =        -0.00428249  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4567: real time      0.4582
    SETDIJ:  cpu time      0.7961: real time      0.7978
    TRIAL :  cpu time    254.5274: real time    255.4877
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1449: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time    255.9279: real time    256.8921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2451216E-04  (-0.3359779E-04)
 number of electron      15.0000000 magnetization      -0.0000496
 augmentation part       -0.0010752 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.56400294
  -Hartree energ DENC   =      -705.06298229
  -exchange      EXHF   =        33.33151044
  -V(xc)+E(xc)   XCENC  =       -83.53167246
  PAW double counting   =    101609.46098227  -101508.50781334
  entropy T*S    EENTRO =        -0.00274374
  eigenvalues    EBANDS =       -34.71738369
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88473197 eV

  energy without entropy =      -13.88198823  energy(sigma->0) =      -13.88381739
  exchange ACFDT corr.  =        -0.00427243  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4566: real time      0.4580
    SETDIJ:  cpu time      0.7965: real time      0.7982
    TRIAL :  cpu time    254.6235: real time    255.5872
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1456: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time    256.0249: real time    256.9924

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2079104E-04  (-0.1321854E-04)
 number of electron      15.0000000 magnetization      -0.0000473
 augmentation part       -0.0010722 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.56400294
  -Hartree energ DENC   =      -705.09264148
  -exchange      EXHF   =        33.33164887
  -V(xc)+E(xc)   XCENC  =       -83.53162155
  PAW double counting   =    101615.15287924  -101514.19971510
  entropy T*S    EENTRO =        -0.00273539
  eigenvalues    EBANDS =       -34.68794620
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88475276 eV

  energy without entropy =      -13.88201737  energy(sigma->0) =      -13.88384096
  exchange ACFDT corr.  =        -0.00426245  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4589
    SETDIJ:  cpu time      0.7952: real time      0.7969
    TRIAL :  cpu time    255.2931: real time    256.2689
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1445: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time    256.6929: real time    257.6726

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1056719E-04  (-0.9733038E-05)
 number of electron      15.0000000 magnetization      -0.0000450
 augmentation part       -0.0010688 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.56400294
  -Hartree energ DENC   =      -705.09073644
  -exchange      EXHF   =        33.33158171
  -V(xc)+E(xc)   XCENC  =       -83.53164294
  PAW double counting   =    101620.61767245  -101519.66448173
  entropy T*S    EENTRO =        -0.00273276
  eigenvalues    EBANDS =       -34.68980817
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88476333 eV

  energy without entropy =      -13.88203056  energy(sigma->0) =      -13.88385241
  exchange ACFDT corr.  =        -0.00425719  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4567: real time      0.4582
    SETDIJ:  cpu time      0.7950: real time      0.7966
    TRIAL :  cpu time    253.5516: real time    254.4954
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    253.2362: real time    254.2032
    CHARGE:  cpu time      0.1437: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time    508.1861: real time    510.1006

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5942091E-05  (-0.5908564E-05)
 number of electron      15.0000000 magnetization      -0.0000427
 augmentation part       -0.0010660 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.56400294
  -Hartree energ DENC   =      -705.06957187
  -exchange      EXHF   =        33.33138309
  -V(xc)+E(xc)   XCENC  =       -83.53169045
  PAW double counting   =    101625.93779439  -101524.98457770
  entropy T*S    EENTRO =        -0.00272827
  eigenvalues    EBANDS =       -34.71082398
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88476927 eV

  energy without entropy =      -13.88204100  energy(sigma->0) =      -13.88385985
  exchange ACFDT corr.  =        -0.00425488  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0397


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8080       2 -69.7145       3 -69.7779       4 -69.7073       5 -69.8060
 
 
 
 E-fermi :   3.2731     XC(G=0):  -5.1112     alpha+bet : -8.9779

 Fermi energy:         3.2731410324

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8574      1.00000
      2      -9.9668      1.00000
      3      -8.5862      1.00000
      4      -6.6763      1.00000
      5      -4.2578      1.00000
      6      -1.5047      1.00000
      7       1.7333      1.00000
      8       4.6862     -0.00000
      9       5.3626     -0.00000
     10       7.9150     -0.00000
     11       8.0064     -0.00000
     12      11.8920      0.00000
     13      12.2048      0.00000
     14      16.1121      0.00000
     15      16.3803      0.00000
     16      16.8062      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6096      1.00000
      2      -9.7186      1.00000
      3      -8.3367      1.00000
      4      -6.4247      1.00000
      5      -4.0009      1.00000
      6      -1.2536      1.00000
      7       1.9878      1.00000
      8       4.9039     -0.00000
      9       5.5702     -0.00000
     10       8.1144     -0.00000
     11       8.2022     -0.00000
     12      12.0297      0.00000
     13      12.3102      0.00000
     14      12.8455      0.00000
     15      13.5859      0.00000
     16      14.2262      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6096      1.00000
      2      -9.7186      1.00000
      3      -8.3367      1.00000
      4      -6.4247      1.00000
      5      -4.0009      1.00000
      6      -1.2536      1.00000
      7       1.9878      1.00000
      8       4.9039     -0.00000
      9       5.5702     -0.00000
     10       8.1144     -0.00000
     11       8.2022     -0.00000
     12      12.0292      0.00000
     13      12.3099      0.00000
     14      12.8450      0.00000
     15      13.6075      0.00000
     16      14.4012      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6096      1.00000
      2      -9.7186      1.00000
      3      -8.3367      1.00000
      4      -6.4247      1.00000
      5      -4.0009      1.00000
      6      -1.2536      1.00000
      7       1.9878      1.00000
      8       4.9039     -0.00000
      9       5.5702     -0.00000
     10       8.1144     -0.00000
     11       8.2022     -0.00000
     12      12.0294      0.00000
     13      12.3095      0.00000
     14      12.8450      0.00000
     15      13.5897      0.00000
     16      14.5210      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8661      1.00000
      2      -8.9735      1.00000
      3      -7.5878      1.00000
      4      -5.6706      1.00000
      5      -3.2334      1.00000
      6      -0.5040      1.00000
      7       2.7249      1.00036
      8       5.5273     -0.00000
      9       6.1842     -0.00000
     10       8.4029     -0.00000
     11       8.7500      0.00000
     12       9.2849      0.00000
     13       9.7214      0.00000
     14      10.7929      0.00000
     15      12.4418      0.00000
     16      12.6819      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8661      1.00000
      2      -8.9735      1.00000
      3      -7.5878      1.00000
      4      -5.6706      1.00000
      5      -3.2334      1.00000
      6      -0.5040      1.00000
      7       2.7248      1.00036
      8       5.5273     -0.00000
      9       6.1842     -0.00000
     10       8.4028     -0.00000
     11       8.7499      0.00000
     12       9.2847      0.00000
     13       9.7203      0.00000
     14      10.7928      0.00000
     15      12.6204      0.00000
     16      12.9518      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8661      1.00000
      2      -8.9735      1.00000
      3      -7.5878      1.00000
      4      -5.6706      1.00000
      5      -3.2334      1.00000
      6      -0.5040      1.00000
      7       2.7248      1.00036
      8       5.5273     -0.00000
      9       6.1842     -0.00000
     10       8.4028     -0.00000
     11       8.7499      0.00000
     12       9.2847      0.00000
     13       9.7201      0.00000
     14      10.7928      0.00000
     15      12.4156      0.00000
     16      12.6393      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6260      1.00000
      2      -7.7305      1.00000
      3      -6.3384      1.00000
      4      -4.4154      1.00000
      5      -1.9668      1.00000
      6       0.7195      1.00000
      7       3.7425     -0.00226
      8       5.0389     -0.00000
      9       5.9391     -0.00000
     10       6.7308     -0.00000
     11       7.1807     -0.00000
     12       7.3267     -0.00000
     13       8.8380      0.00000
     14       9.7274      0.00000
     15       9.9710      0.00000
     16      11.4440      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6260      1.00000
      2      -7.7305      1.00000
      3      -6.3384      1.00000
      4      -4.4154      1.00000
      5      -1.9668      1.00000
      6       0.7195      1.00000
      7       3.7425     -0.00226
      8       5.0389     -0.00000
      9       5.9391     -0.00000
     10       6.7308     -0.00000
     11       7.1807     -0.00000
     12       7.3267     -0.00000
     13       8.8380      0.00000
     14       9.7232      0.00000
     15       9.9684      0.00000
     16      10.8690      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6260      1.00000
      2      -7.7305      1.00000
      3      -6.3384      1.00000
      4      -4.4154      1.00000
      5      -1.9668      1.00000
      6       0.7195      1.00000
      7       3.7425     -0.00226
      8       5.0389     -0.00000
      9       5.9391     -0.00000
     10       6.7308     -0.00000
     11       7.1807     -0.00000
     12       7.3267     -0.00000
     13       8.8379      0.00000
     14       9.7239      0.00000
     15       9.9687      0.00000
     16      10.8722      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8863      1.00000
      2      -5.9864      1.00000
      3      -4.5877      1.00000
      4      -2.6692      1.00000
      5      -0.2837      1.00000
      6       1.2252      1.00000
      7       2.0897      1.00000
      8       2.8562      1.00601
      9       3.7620     -0.00150
     10       5.4941     -0.00000
     11       5.7034     -0.00000
     12       7.7220     -0.00000
     13       8.2120     -0.00000
     14       8.6880     -0.00000
     15      10.0013      0.00000
     16      11.2304      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8863      1.00000
      2      -5.9864      1.00000
      3      -4.5877      1.00000
      4      -2.6692      1.00000
      5      -0.2837      1.00000
      6       1.2252      1.00000
      7       2.0897      1.00000
      8       2.8562      1.00601
      9       3.7620     -0.00150
     10       5.4941     -0.00000
     11       5.7034     -0.00000
     12       7.7220     -0.00000
     13       8.2139     -0.00000
     14       8.6881     -0.00000
     15      10.3187      0.00000
     16      11.0544      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8863      1.00000
      2      -5.9864      1.00000
      3      -4.5877      1.00000
      4      -2.6692      1.00000
      5      -0.2837      1.00000
      6       1.2252      1.00000
      7       2.0897      1.00000
      8       2.8562      1.00600
      9       3.7620     -0.00150
     10       5.4941     -0.00000
     11       5.7034     -0.00000
     12       7.7220     -0.00000
     13       8.2114     -0.00000
     14       8.6881     -0.00000
     15       9.9707      0.00000
     16      10.9501      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6430      1.00000
      2      -3.7413      1.00000
      3      -2.3566      1.00000
      4      -1.9092      1.00000
      5      -1.0911      1.00000
      6      -0.5126      1.00000
      7       0.5779      1.00000
      8       2.1908      1.00000
      9       2.6105      1.00001
     10       4.6541     -0.00000
     11       4.8827     -0.00000
     12       7.1664     -0.00000
     13       7.6206     -0.00000
     14       9.7973      0.00000
     15      10.0194      0.00000
     16      10.5121      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6430      1.00000
      2      -3.7413      1.00000
      3      -2.3566      1.00000
      4      -1.9092      1.00000
      5      -1.0911      1.00000
      6      -0.5125      1.00000
      7       0.5779      1.00000
      8       2.1907      1.00000
      9       2.6105      1.00001
     10       4.6541     -0.00000
     11       4.8828     -0.00000
     12       7.1664     -0.00000
     13       7.6206     -0.00000
     14       9.7842      0.00000
     15      10.0213      0.00000
     16      10.5159      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6430      1.00000
      2      -3.7413      1.00000
      3      -2.3566      1.00000
      4      -1.9092      1.00000
      5      -1.0911      1.00000
      6      -0.5125      1.00000
      7       0.5779      1.00000
      8       2.1907      1.00000
      9       2.6105      1.00001
     10       4.6541     -0.00000
     11       4.8827     -0.00000
     12       7.1664     -0.00000
     13       7.6206     -0.00000
     14       9.7867      0.00000
     15      10.0070      0.00000
     16      10.5148      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1140      1.00000
      2      -9.2219      1.00000
      3      -7.8375      1.00000
      4      -5.9220      1.00000
      5      -3.4888      1.00000
      6      -0.7530      1.00000
      7       2.4844      1.00000
      8       5.3283     -0.00000
      9       5.9822     -0.00000
     10       8.4940     -0.00000
     11       8.5567     -0.00000
     12      11.0385      0.00000
     13      11.0521      0.00000
     14      11.5965      0.00000
     15      11.7544      0.00000
     16      12.6553      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1140      1.00000
      2      -9.2219      1.00000
      3      -7.8375      1.00000
      4      -5.9220      1.00000
      5      -3.4888      1.00000
      6      -0.7530      1.00000
      7       2.4844      1.00000
      8       5.3283     -0.00000
      9       5.9822     -0.00000
     10       8.4940     -0.00000
     11       8.5567     -0.00000
     12      11.0258      0.00000
     13      11.0547      0.00000
     14      11.5406      0.00000
     15      11.7845      0.00000
     16      12.6066      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1140      1.00000
      2      -9.2219      1.00000
      3      -7.8375      1.00000
      4      -5.9220      1.00000
      5      -3.4888      1.00000
      6      -0.7530      1.00000
      7       2.4844      1.00000
      8       5.3283     -0.00000
      9       5.9822     -0.00000
     10       8.4940     -0.00000
     11       8.5567     -0.00000
     12      11.0253      0.00000
     13      11.0533      0.00000
     14      11.5442      0.00000
     15      11.7287      0.00000
     16      12.6261      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1222      1.00000
      2      -8.2280      1.00000
      3      -6.8384      1.00000
      4      -4.9173      1.00000
      5      -2.4710      1.00000
      6       0.2376      1.00000
      7       3.4141      0.03956
      8       6.0147     -0.00000
      9       6.7343     -0.00000
     10       7.3183     -0.00000
     11       7.8897     -0.00000
     12       8.9795      0.00000
     13       9.1556      0.00000
     14       9.5951      0.00000
     15       9.8390      0.00000
     16      10.2612      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1222      1.00000
      2      -8.2280      1.00000
      3      -6.8384      1.00000
      4      -4.9173      1.00000
      5      -2.4710      1.00000
      6       0.2376      1.00000
      7       3.4141      0.03956
      8       6.0147     -0.00000
      9       6.7343     -0.00000
     10       7.3183     -0.00000
     11       7.8897     -0.00000
     12       8.9783      0.00000
     13       9.1546      0.00000
     14       9.6000      0.00000
     15       9.8195      0.00000
     16      10.2605      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1222      1.00000
      2      -8.2280      1.00000
      3      -6.8384      1.00000
      4      -4.9173      1.00000
      5      -2.4710      1.00000
      6       0.2376      1.00000
      7       3.4141      0.03956
      8       6.0147     -0.00000
      9       6.7343     -0.00000
     10       7.3183     -0.00000
     11       7.8897     -0.00000
     12       8.9786      0.00000
     13       9.1550      0.00000
     14       9.5962      0.00000
     15       9.8346      0.00000
     16      10.3058      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1222      1.00000
      2      -8.2280      1.00000
      3      -6.8384      1.00000
      4      -4.9173      1.00000
      5      -2.4710      1.00000
      6       0.2376      1.00000
      7       3.4141      0.03956
      8       6.0147     -0.00000
      9       6.7343     -0.00000
     10       7.3183     -0.00000
     11       7.8897     -0.00000
     12       8.9780      0.00000
     13       9.1544      0.00000
     14       9.5965      0.00000
     15       9.8237      0.00000
     16      10.2552      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1222      1.00000
      2      -8.2280      1.00000
      3      -6.8384      1.00000
      4      -4.9173      1.00000
      5      -2.4710      1.00000
      6       0.2376      1.00000
      7       3.4141      0.03956
      8       6.0147     -0.00000
      9       6.7343     -0.00000
     10       7.3183     -0.00000
     11       7.8897     -0.00000
     12       8.9806      0.00000
     13       9.1559      0.00000
     14       9.5981      0.00000
     15       9.8202      0.00000
     16      10.3225      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1222      1.00000
      2      -8.2280      1.00000
      3      -6.8384      1.00000
      4      -4.9173      1.00000
      5      -2.4710      1.00000
      6       0.2376      1.00000
      7       3.4141      0.03956
      8       6.0147     -0.00000
      9       6.7343     -0.00000
     10       7.3183     -0.00000
     11       7.8897     -0.00000
     12       8.9784      0.00000
     13       9.1546      0.00000
     14       9.5956      0.00000
     15       9.8234      0.00000
     16      10.2598      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6323      1.00000
      2      -6.7345      1.00000
      3      -5.3380      1.00000
      4      -3.4147      1.00000
      5      -0.9750      1.00000
      6       1.6273      1.00000
      7       3.2152      0.73484
      8       4.1986     -0.00000
      9       5.1087     -0.00000
     10       5.5972     -0.00000
     11       7.1969     -0.00000
     12       7.5159     -0.00000
     13       8.0555     -0.00000
     14       8.5399     -0.00000
     15       9.0189      0.00000
     16       9.6538      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6323      1.00000
      2      -6.7345      1.00000
      3      -5.3380      1.00000
      4      -3.4147      1.00000
      5      -0.9750      1.00000
      6       1.6273      1.00000
      7       3.2151      0.73488
      8       4.1986     -0.00000
      9       5.1087     -0.00000
     10       5.5972     -0.00000
     11       7.1969     -0.00000
     12       7.5159     -0.00000
     13       8.0522     -0.00000
     14       8.5286     -0.00000
     15       9.0207      0.00000
     16       9.6424      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6323      1.00000
      2      -6.7345      1.00000
      3      -5.3380      1.00000
      4      -3.4147      1.00000
      5      -0.9750      1.00000
      6       1.6273      1.00000
      7       3.2151      0.73492
      8       4.1986     -0.00000
      9       5.1087     -0.00000
     10       5.5972     -0.00000
     11       7.1969     -0.00000
     12       7.5159     -0.00000
     13       8.0496     -0.00000
     14       8.5363     -0.00000
     15       9.0356      0.00000
     16       9.6362      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6323      1.00000
      2      -6.7345      1.00000
      3      -5.3380      1.00000
      4      -3.4147      1.00000
      5      -0.9750      1.00000
      6       1.6273      1.00000
      7       3.2152      0.73484
      8       4.1986     -0.00000
      9       5.1087     -0.00000
     10       5.5972     -0.00000
     11       7.1969     -0.00000
     12       7.5159     -0.00000
     13       8.0525     -0.00000
     14       8.5326     -0.00000
     15       9.0419      0.00000
     16       9.6462      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6323      1.00000
      2      -6.7345      1.00000
      3      -5.3380      1.00000
      4      -3.4147      1.00000
      5      -0.9750      1.00000
      6       1.6273      1.00000
      7       3.2151      0.73492
      8       4.1986     -0.00000
      9       5.1087     -0.00000
     10       5.5972     -0.00000
     11       7.1969     -0.00000
     12       7.5159     -0.00000
     13       8.0500     -0.00000
     14       8.5319     -0.00000
     15       9.0159      0.00000
     16       9.9332      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6323      1.00000
      2      -6.7345      1.00000
      3      -5.3380      1.00000
      4      -3.4147      1.00000
      5      -0.9750      1.00000
      6       1.6273      1.00000
      7       3.2151      0.73488
      8       4.1986     -0.00000
      9       5.1087     -0.00000
     10       5.5972     -0.00000
     11       7.1969     -0.00000
     12       7.5159     -0.00000
     13       8.0487     -0.00000
     14       8.5296     -0.00000
     15       9.0344      0.00000
     16      10.0740      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6401      1.00000
      2      -4.7386      1.00000
      3      -3.3403      1.00000
      4      -1.4541      1.00000
      5      -0.2141      1.00000
      6       0.4472      1.00000
      7       1.3228      1.00000
      8       2.4022      1.00000
      9       3.7937     -0.00073
     10       4.1312     -0.00000
     11       6.2529     -0.00000
     12       6.6997     -0.00000
     13       7.7278     -0.00000
     14       8.5445     -0.00000
     15       9.1463      0.00000
     16       9.7143      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6401      1.00000
      2      -4.7386      1.00000
      3      -3.3403      1.00000
      4      -1.4541      1.00000
      5      -0.2141      1.00000
      6       0.4473      1.00000
      7       1.3228      1.00000
      8       2.4022      1.00000
      9       3.7937     -0.00073
     10       4.1312     -0.00000
     11       6.2529     -0.00000
     12       6.6997     -0.00000
     13       7.7291     -0.00000
     14       8.4944     -0.00000
     15       9.2903      0.00000
     16       9.7356      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6401      1.00000
      2      -4.7386      1.00000
      3      -3.3403      1.00000
      4      -1.4541      1.00000
      5      -0.2141      1.00000
      6       0.4473      1.00000
      7       1.3228      1.00000
      8       2.4022      1.00000
      9       3.7937     -0.00073
     10       4.1312     -0.00000
     11       6.2529     -0.00000
     12       6.6997     -0.00000
     13       7.7634     -0.00000
     14       8.4558     -0.00000
     15       8.9222      0.00000
     16       9.5465      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6401      1.00000
      2      -4.7386      1.00000
      3      -3.3403      1.00000
      4      -1.4541      1.00000
      5      -0.2141      1.00000
      6       0.4472      1.00000
      7       1.3228      1.00000
      8       2.4022      1.00000
      9       3.7937     -0.00073
     10       4.1312     -0.00000
     11       6.2529     -0.00000
     12       6.6997     -0.00000
     13       7.7375     -0.00000
     14       8.5569     -0.00000
     15       8.9165      0.00000
     16       9.6658      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6401      1.00000
      2      -4.7386      1.00000
      3      -3.3403      1.00000
      4      -1.4541      1.00000
      5      -0.2141      1.00000
      6       0.4473      1.00000
      7       1.3228      1.00000
      8       2.4022      1.00000
      9       3.7937     -0.00073
     10       4.1312     -0.00000
     11       6.2529     -0.00000
     12       6.6997     -0.00000
     13       7.7279     -0.00000
     14       8.6768      0.00000
     15       9.4070      0.00000
     16       9.6851      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6401      1.00000
      2      -4.7386      1.00000
      3      -3.3403      1.00000
      4      -1.4541      1.00000
      5      -0.2141      1.00000
      6       0.4473      1.00000
      7       1.3228      1.00000
      8       2.4022      1.00000
      9       3.7937     -0.00072
     10       4.1312     -0.00000
     11       6.2529     -0.00000
     12       6.6997     -0.00000
     13       7.7425     -0.00000
     14       8.4570     -0.00000
     15       8.9950      0.00000
     16       9.5251      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1619      1.00000
      2      -3.1310      1.00000
      3      -2.2667      1.00000
      4      -2.2412      1.00000
      5      -1.1026      1.00000
      6      -0.6993      1.00000
      7       0.8618      1.00000
      8       1.6202      1.00000
      9       3.5868     -0.02456
     10       3.7282     -0.00299
     11       5.8393     -0.00000
     12       6.2185     -0.00000
     13       7.4051     -0.00000
     14       8.1629     -0.00000
     15       9.0251      0.00000
     16       9.4707      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1619      1.00000
      2      -3.1310      1.00000
      3      -2.2667      1.00000
      4      -2.2412      1.00000
      5      -1.1026      1.00000
      6      -0.6993      1.00000
      7       0.8618      1.00000
      8       1.6201      1.00000
      9       3.5868     -0.02455
     10       3.7282     -0.00300
     11       5.8393     -0.00000
     12       6.2185     -0.00000
     13       7.4052     -0.00000
     14       8.1611     -0.00000
     15       8.9904      0.00000
     16       9.2784      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1619      1.00000
      2      -3.1310      1.00000
      3      -2.2667      1.00000
      4      -2.2412      1.00000
      5      -1.1026      1.00000
      6      -0.6993      1.00000
      7       0.8618      1.00000
      8       1.6201      1.00000
      9       3.5868     -0.02457
     10       3.7282     -0.00299
     11       5.8393     -0.00000
     12       6.2185     -0.00000
     13       7.4050     -0.00000
     14       8.1601     -0.00000
     15       8.9950      0.00000
     16       9.3056      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8807      1.00000
      2      -6.9838      1.00000
      3      -5.5882      1.00000
      4      -3.6646      1.00000
      5      -1.2183      1.00000
      6       1.4375      1.00000
      7       4.3223     -0.00000
      8       5.4934     -0.00000
      9       5.8726     -0.00000
     10       6.4740     -0.00000
     11       6.7611     -0.00000
     12       7.3103     -0.00000
     13       7.7848     -0.00000
     14       7.8953     -0.00000
     15       8.0143     -0.00000
     16       9.5651      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8807      1.00000
      2      -6.9838      1.00000
      3      -5.5882      1.00000
      4      -3.6646      1.00000
      5      -1.2183      1.00000
      6       1.4375      1.00000
      7       4.3223     -0.00000
      8       5.4934     -0.00000
      9       5.8726     -0.00000
     10       6.4740     -0.00000
     11       6.7611     -0.00000
     12       7.3103     -0.00000
     13       7.7863     -0.00000
     14       7.8943     -0.00000
     15       8.0142     -0.00000
     16       9.9113      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8807      1.00000
      2      -6.9838      1.00000
      3      -5.5882      1.00000
      4      -3.6646      1.00000
      5      -1.2183      1.00000
      6       1.4375      1.00000
      7       4.3223     -0.00000
      8       5.4934     -0.00000
      9       5.8726     -0.00000
     10       6.4740     -0.00000
     11       6.7611     -0.00000
     12       7.3103     -0.00000
     13       7.7892     -0.00000
     14       7.8966     -0.00000
     15       8.0151     -0.00000
     16       9.6302      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1379      1.00000
      2      -5.2380      1.00000
      3      -3.8378      1.00000
      4      -1.9279      1.00000
      5       0.4306      1.00000
      6       1.9511      1.00000
      7       2.7698      1.00107
      8       3.5109     -0.03524
      9       4.4258     -0.00000
     10       4.6386     -0.00000
     11       5.4784     -0.00000
     12       6.0850     -0.00000
     13       6.6275     -0.00000
     14       7.1985     -0.00000
     15       8.7579      0.00000
     16       9.1157      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1379      1.00000
      2      -5.2380      1.00000
      3      -3.8378      1.00000
      4      -1.9279      1.00000
      5       0.4306      1.00000
      6       1.9511      1.00000
      7       2.7698      1.00107
      8       3.5109     -0.03524
      9       4.4258     -0.00000
     10       4.6386     -0.00000
     11       5.4784     -0.00000
     12       6.0850     -0.00000
     13       6.6301     -0.00000
     14       7.1674     -0.00000
     15       8.7323      0.00000
     16       8.9955      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1379      1.00000
      2      -5.2380      1.00000
      3      -3.8378      1.00000
      4      -1.9279      1.00000
      5       0.4306      1.00000
      6       1.9511      1.00000
      7       2.7698      1.00107
      8       3.5108     -0.03524
      9       4.4258     -0.00000
     10       4.6386     -0.00000
     11       5.4784     -0.00000
     12       6.0850     -0.00000
     13       6.6283     -0.00000
     14       7.1631     -0.00000
     15       8.5811     -0.00000
     16       8.8433      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1379      1.00000
      2      -5.2380      1.00000
      3      -3.8378      1.00000
      4      -1.9279      1.00000
      5       0.4306      1.00000
      6       1.9511      1.00000
      7       2.7698      1.00107
      8       3.5109     -0.03524
      9       4.4258     -0.00000
     10       4.6386     -0.00000
     11       5.4784     -0.00000
     12       6.0850     -0.00000
     13       6.6262     -0.00000
     14       7.1823     -0.00000
     15       8.6044     -0.00000
     16       8.9511      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1379      1.00000
      2      -5.2380      1.00000
      3      -3.8378      1.00000
      4      -1.9279      1.00000
      5       0.4306      1.00000
      6       1.9511      1.00000
      7       2.7698      1.00107
      8       3.5108     -0.03524
      9       4.4258     -0.00000
     10       4.6386     -0.00000
     11       5.4784     -0.00000
     12       6.0850     -0.00000
     13       6.6279     -0.00000
     14       7.1692     -0.00000
     15       8.5215     -0.00000
     16       9.1349      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1379      1.00000
      2      -5.2380      1.00000
      3      -3.8378      1.00000
      4      -1.9279      1.00000
      5       0.4306      1.00000
      6       1.9511      1.00000
      7       2.7698      1.00107
      8       3.5108     -0.03524
      9       4.4258     -0.00000
     10       4.6386     -0.00000
     11       5.4784     -0.00000
     12       6.0850     -0.00000
     13       6.6266     -0.00000
     14       7.1644     -0.00000
     15       8.7715      0.00000
     16       9.2304      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8906      1.00000
      2      -2.9938      1.00000
      3      -1.6147      1.00000
      4      -1.1584      1.00000
      5      -0.3581      1.00000
      6       0.2036      1.00000
      7       1.3040      1.00000
      8       2.8131      1.00269
      9       3.1995      0.78992
     10       4.1226     -0.00000
     11       4.8041     -0.00000
     12       5.6208     -0.00000
     13       5.8768     -0.00000
     14       6.7714     -0.00000
     15       7.9672     -0.00000
     16       8.3653     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8906      1.00000
      2      -2.9938      1.00000
      3      -1.6147      1.00000
      4      -1.1584      1.00000
      5      -0.3581      1.00000
      6       0.2036      1.00000
      7       1.3040      1.00000
      8       2.8131      1.00269
      9       3.1995      0.78975
     10       4.1226     -0.00000
     11       4.8041     -0.00000
     12       5.6208     -0.00000
     13       5.8765     -0.00000
     14       6.7706     -0.00000
     15       8.0008     -0.00000
     16       8.3668     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8907      1.00000
      2      -2.9938      1.00000
      3      -1.6147      1.00000
      4      -1.1584      1.00000
      5      -0.3581      1.00000
      6       0.2036      1.00000
      7       1.3040      1.00000
      8       2.8131      1.00269
      9       3.1995      0.78997
     10       4.1226     -0.00000
     11       4.8041     -0.00000
     12       5.6208     -0.00000
     13       5.8767     -0.00000
     14       6.7709     -0.00000
     15       7.9403     -0.00000
     16       8.3985     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8906      1.00000
      2      -2.9938      1.00000
      3      -1.6147      1.00000
      4      -1.1584      1.00000
      5      -0.3581      1.00000
      6       0.2036      1.00000
      7       1.3040      1.00000
      8       2.8131      1.00269
      9       3.1995      0.78991
     10       4.1226     -0.00000
     11       4.8041     -0.00000
     12       5.6208     -0.00000
     13       5.8771     -0.00000
     14       6.7711     -0.00000
     15       7.9833     -0.00000
     16       8.3661     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8906      1.00000
      2      -2.9938      1.00000
      3      -1.6147      1.00000
      4      -1.1584      1.00000
      5      -0.3581      1.00000
      6       0.2036      1.00000
      7       1.3040      1.00000
      8       2.8131      1.00269
      9       3.1995      0.78998
     10       4.1226     -0.00000
     11       4.8041     -0.00000
     12       5.6207     -0.00000
     13       5.8765     -0.00000
     14       6.7708     -0.00000
     15       8.1820     -0.00000
     16       8.3103     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8906      1.00000
      2      -2.9938      1.00000
      3      -1.6147      1.00000
      4      -1.1584      1.00000
      5      -0.3581      1.00000
      6       0.2036      1.00000
      7       1.3040      1.00000
      8       2.8131      1.00269
      9       3.1995      0.78978
     10       4.1226     -0.00000
     11       4.8041     -0.00000
     12       5.6208     -0.00000
     13       5.8768     -0.00000
     14       6.7711     -0.00000
     15       7.9605     -0.00000
     16       8.4222     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1388      1.00000
      2      -3.2418      1.00000
      3      -1.8511      1.00000
      4      -0.0245      1.00000
      5       1.2595      1.00000
      6       1.2645      1.00000
      7       1.7262      1.00000
      8       2.1570      1.00000
      9       2.9020      1.01237
     10       3.4190      0.03121
     11       4.1952     -0.00000
     12       5.3070     -0.00000
     13       5.3900     -0.00000
     14       6.0552     -0.00000
     15       7.8648     -0.00000
     16       8.2280     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1388      1.00000
      2      -3.2418      1.00000
      3      -1.8511      1.00000
      4      -0.0245      1.00000
      5       1.2595      1.00000
      6       1.2645      1.00000
      7       1.7262      1.00000
      8       2.1570      1.00000
      9       2.9020      1.01237
     10       3.4190      0.03130
     11       4.1952     -0.00000
     12       5.3070     -0.00000
     13       5.3900     -0.00000
     14       6.0552     -0.00000
     15       7.8984     -0.00000
     16       8.0305     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1388      1.00000
      2      -3.2418      1.00000
      3      -1.8511      1.00000
      4      -0.0245      1.00000
      5       1.2595      1.00000
      6       1.2645      1.00000
      7       1.7262      1.00000
      8       2.1570      1.00000
      9       2.9021      1.01238
     10       3.4190      0.03119
     11       4.1952     -0.00000
     12       5.3070     -0.00000
     13       5.3901     -0.00000
     14       6.0551     -0.00000
     15       7.8965     -0.00000
     16       8.0833     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6615      1.00000
      2      -1.6286      1.00000
      3      -0.7791      1.00000
      4      -0.7663      1.00000
      5       0.3455      1.00000
      6       0.7269      1.00000
      7       1.0527      1.00000
      8       1.7622      1.00000
      9       2.3413      1.00000
     10       2.6002      1.00001
     11       3.9192     -0.00002
     12       5.2137     -0.00000
     13       5.4173     -0.00000
     14       5.6324     -0.00000
     15       7.3082     -0.00000
     16       7.6340     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6614      1.00000
      2      -1.6287      1.00000
      3      -0.7792      1.00000
      4      -0.7663      1.00000
      5       0.3455      1.00000
      6       0.7269      1.00000
      7       1.0527      1.00000
      8       1.7622      1.00000
      9       2.3413      1.00000
     10       2.6001      1.00001
     11       3.9193     -0.00002
     12       5.2138     -0.00000
     13       5.4172     -0.00000
     14       5.6323     -0.00000
     15       7.3422     -0.00000
     16       7.7135     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6615      1.00000
      2      -1.6286      1.00000
      3      -0.7791      1.00000
      4      -0.7663      1.00000
      5       0.3455      1.00000
      6       0.7269      1.00000
      7       1.0527      1.00000
      8       1.7622      1.00000
      9       2.3413      1.00000
     10       2.6001      1.00001
     11       3.9192     -0.00002
     12       5.2137     -0.00000
     13       5.4173     -0.00000
     14       5.6324     -0.00000
     15       7.3060     -0.00000
     16       7.6841     -0.00000
 Fermi energy:         3.2731410324

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8574      1.00000
      2      -9.9668      1.00000
      3      -8.5863      1.00000
      4      -6.6763      1.00000
      5      -4.2578      1.00000
      6      -1.5047      1.00000
      7       1.7333      1.00000
      8       4.6862     -0.00000
      9       5.3625     -0.00000
     10       7.9149     -0.00000
     11       8.0064     -0.00000
     12      11.8919      0.00000
     13      12.2050      0.00000
     14      16.1247      0.00000
     15      16.3167      0.00000
     16      16.7894      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6096      1.00000
      2      -9.7186      1.00000
      3      -8.3367      1.00000
      4      -6.4248      1.00000
      5      -4.0010      1.00000
      6      -1.2537      1.00000
      7       1.9878      1.00000
      8       4.9038     -0.00000
      9       5.5702     -0.00000
     10       8.1144     -0.00000
     11       8.2022     -0.00000
     12      12.0295      0.00000
     13      12.3106      0.00000
     14      12.8452      0.00000
     15      13.5898      0.00000
     16      14.4378      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6096      1.00000
      2      -9.7186      1.00000
      3      -8.3367      1.00000
      4      -6.4248      1.00000
      5      -4.0010      1.00000
      6      -1.2537      1.00000
      7       1.9878      1.00000
      8       4.9038     -0.00000
      9       5.5702     -0.00000
     10       8.1144     -0.00000
     11       8.2022     -0.00000
     12      12.0295      0.00000
     13      12.3104      0.00000
     14      12.8454      0.00000
     15      13.5862      0.00000
     16      14.5381      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6096      1.00000
      2      -9.7186      1.00000
      3      -8.3367      1.00000
      4      -6.4248      1.00000
      5      -4.0010      1.00000
      6      -1.2537      1.00000
      7       1.9878      1.00000
      8       4.9038     -0.00000
      9       5.5702     -0.00000
     10       8.1144     -0.00000
     11       8.2022     -0.00000
     12      12.0298      0.00000
     13      12.3096      0.00000
     14      12.8452      0.00000
     15      13.5937      0.00000
     16      14.5180      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8661      1.00000
      2      -8.9736      1.00000
      3      -7.5878      1.00000
      4      -5.6707      1.00000
      5      -3.2334      1.00000
      6      -0.5040      1.00000
      7       2.7248      1.00036
      8       5.5273     -0.00000
      9       6.1842     -0.00000
     10       8.4028     -0.00000
     11       8.7499      0.00000
     12       9.2847      0.00000
     13       9.7200      0.00000
     14      10.7928      0.00000
     15      12.3550      0.00000
     16      12.7633      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8661      1.00000
      2      -8.9736      1.00000
      3      -7.5878      1.00000
      4      -5.6707      1.00000
      5      -3.2334      1.00000
      6      -0.5040      1.00000
      7       2.7248      1.00036
      8       5.5273     -0.00000
      9       6.1842     -0.00000
     10       8.4028     -0.00000
     11       8.7499      0.00000
     12       9.2847      0.00000
     13       9.7201      0.00000
     14      10.7926      0.00000
     15      12.3910      0.00000
     16      12.6412      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8661      1.00000
      2      -8.9736      1.00000
      3      -7.5878      1.00000
      4      -5.6707      1.00000
      5      -3.2334      1.00000
      6      -0.5040      1.00000
      7       2.7248      1.00036
      8       5.5273     -0.00000
      9       6.1842     -0.00000
     10       8.4028     -0.00000
     11       8.7499      0.00000
     12       9.2847      0.00000
     13       9.7202      0.00000
     14      10.7926      0.00000
     15      12.4292      0.00000
     16      12.6368      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6260      1.00000
      2      -7.7305      1.00000
      3      -6.3385      1.00000
      4      -4.4154      1.00000
      5      -1.9668      1.00000
      6       0.7195      1.00000
      7       3.7424     -0.00226
      8       5.0389     -0.00000
      9       5.9391     -0.00000
     10       6.7308     -0.00000
     11       7.1806     -0.00000
     12       7.3267     -0.00000
     13       8.8379      0.00000
     14       9.7224      0.00000
     15       9.9665      0.00000
     16      10.8958      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6260      1.00000
      2      -7.7305      1.00000
      3      -6.3385      1.00000
      4      -4.4154      1.00000
      5      -1.9668      1.00000
      6       0.7195      1.00000
      7       3.7424     -0.00226
      8       5.0389     -0.00000
      9       5.9391     -0.00000
     10       6.7307     -0.00000
     11       7.1806     -0.00000
     12       7.3267     -0.00000
     13       8.8379      0.00000
     14       9.7232      0.00000
     15       9.9696      0.00000
     16      10.8689      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6260      1.00000
      2      -7.7305      1.00000
      3      -6.3385      1.00000
      4      -4.4154      1.00000
      5      -1.9668      1.00000
      6       0.7195      1.00000
      7       3.7424     -0.00226
      8       5.0389     -0.00000
      9       5.9391     -0.00000
     10       6.7308     -0.00000
     11       7.1806     -0.00000
     12       7.3267     -0.00000
     13       8.8380      0.00000
     14       9.7248      0.00000
     15       9.9684      0.00000
     16      10.8713      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8863      1.00000
      2      -5.9864      1.00000
      3      -4.5877      1.00000
      4      -2.6693      1.00000
      5      -0.2837      1.00000
      6       1.2252      1.00000
      7       2.0897      1.00000
      8       2.8562      1.00600
      9       3.7620     -0.00150
     10       5.4941     -0.00000
     11       5.7033     -0.00000
     12       7.7220     -0.00000
     13       8.2117     -0.00000
     14       8.6896     -0.00000
     15       9.9697      0.00000
     16      10.9653      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8863      1.00000
      2      -5.9864      1.00000
      3      -4.5877      1.00000
      4      -2.6693      1.00000
      5      -0.2837      1.00000
      6       1.2252      1.00000
      7       2.0897      1.00000
      8       2.8562      1.00601
      9       3.7619     -0.00150
     10       5.4941     -0.00000
     11       5.7033     -0.00000
     12       7.7220     -0.00000
     13       8.2115     -0.00000
     14       8.6880     -0.00000
     15       9.9727      0.00000
     16      10.9932      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8863      1.00000
      2      -5.9864      1.00000
      3      -4.5877      1.00000
      4      -2.6693      1.00000
      5      -0.2837      1.00000
      6       1.2252      1.00000
      7       2.0897      1.00000
      8       2.8562      1.00601
      9       3.7620     -0.00150
     10       5.4941     -0.00000
     11       5.7033     -0.00000
     12       7.7220     -0.00000
     13       8.2128     -0.00000
     14       8.6903     -0.00000
     15       9.9717      0.00000
     16      10.9712      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6431      1.00000
      2      -3.7414      1.00000
      3      -2.3566      1.00000
      4      -1.9092      1.00000
      5      -1.0911      1.00000
      6      -0.5126      1.00000
      7       0.5779      1.00000
      8       2.1907      1.00000
      9       2.6105      1.00001
     10       4.6540     -0.00000
     11       4.8828     -0.00000
     12       7.1664     -0.00000
     13       7.6207     -0.00000
     14       9.7934      0.00000
     15      10.0440      0.00000
     16      10.5165      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6431      1.00000
      2      -3.7414      1.00000
      3      -2.3566      1.00000
      4      -1.9092      1.00000
      5      -1.0911      1.00000
      6      -0.5126      1.00000
      7       0.5779      1.00000
      8       2.1907      1.00000
      9       2.6105      1.00001
     10       4.6541     -0.00000
     11       4.8827     -0.00000
     12       7.1664     -0.00000
     13       7.6213     -0.00000
     14       9.8800      0.00000
     15      10.3021      0.00000
     16      10.6985      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6431      1.00000
      2      -3.7414      1.00000
      3      -2.3566      1.00000
      4      -1.9092      1.00000
      5      -1.0911      1.00000
      6      -0.5126      1.00000
      7       0.5779      1.00000
      8       2.1907      1.00000
      9       2.6105      1.00001
     10       4.6540     -0.00000
     11       4.8827     -0.00000
     12       7.1664     -0.00000
     13       7.6206     -0.00000
     14       9.7926      0.00000
     15      10.0020      0.00000
     16      10.5122      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1140      1.00000
      2      -9.2220      1.00000
      3      -7.8375      1.00000
      4      -5.9220      1.00000
      5      -3.4888      1.00000
      6      -0.7531      1.00000
      7       2.4844      1.00000
      8       5.3283     -0.00000
      9       5.9822     -0.00000
     10       8.4940     -0.00000
     11       8.5567     -0.00000
     12      11.0228      0.00000
     13      11.0608      0.00000
     14      11.5414      0.00000
     15      11.7782      0.00000
     16      12.5954      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1140      1.00000
      2      -9.2220      1.00000
      3      -7.8375      1.00000
      4      -5.9220      1.00000
      5      -3.4888      1.00000
      6      -0.7531      1.00000
      7       2.4844      1.00000
      8       5.3283     -0.00000
      9       5.9822     -0.00000
     10       8.4940     -0.00000
     11       8.5567     -0.00000
     12      11.0196      0.00000
     13      11.0533      0.00000
     14      11.5562      0.00000
     15      11.6638      0.00000
     16      12.5986      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1140      1.00000
      2      -9.2220      1.00000
      3      -7.8375      1.00000
      4      -5.9220      1.00000
      5      -3.4888      1.00000
      6      -0.7531      1.00000
      7       2.4844      1.00000
      8       5.3283     -0.00000
      9       5.9822     -0.00000
     10       8.4940     -0.00000
     11       8.5567     -0.00000
     12      11.0207      0.00000
     13      11.0520      0.00000
     14      11.5479      0.00000
     15      11.7502      0.00000
     16      12.6098      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1222      1.00000
      2      -8.2280      1.00000
      3      -6.8384      1.00000
      4      -4.9173      1.00000
      5      -2.4710      1.00000
      6       0.2376      1.00000
      7       3.4141      0.03968
      8       6.0146     -0.00000
      9       6.7343     -0.00000
     10       7.3183     -0.00000
     11       7.8897     -0.00000
     12       8.9785      0.00000
     13       9.1566      0.00000
     14       9.5958      0.00000
     15       9.8199      0.00000
     16      10.4564      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1222      1.00000
      2      -8.2280      1.00000
      3      -6.8384      1.00000
      4      -4.9173      1.00000
      5      -2.4710      1.00000
      6       0.2376      1.00000
      7       3.4141      0.03967
      8       6.0146     -0.00000
      9       6.7343     -0.00000
     10       7.3183     -0.00000
     11       7.8897     -0.00000
     12       8.9808      0.00000
     13       9.1652      0.00000
     14       9.6006      0.00000
     15       9.8436      0.00000
     16      10.4786      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1222      1.00000
      2      -8.2280      1.00000
      3      -6.8384      1.00000
      4      -4.9173      1.00000
      5      -2.4710      1.00000
      6       0.2376      1.00000
      7       3.4141      0.03968
      8       6.0146     -0.00000
      9       6.7343     -0.00000
     10       7.3183     -0.00000
     11       7.8897     -0.00000
     12       8.9787      0.00000
     13       9.1570      0.00000
     14       9.5975      0.00000
     15       9.8222      0.00000
     16      10.3115      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1222      1.00000
      2      -8.2280      1.00000
      3      -6.8384      1.00000
      4      -4.9173      1.00000
      5      -2.4710      1.00000
      6       0.2376      1.00000
      7       3.4141      0.03968
      8       6.0146     -0.00000
      9       6.7343     -0.00000
     10       7.3183     -0.00000
     11       7.8897     -0.00000
     12       8.9786      0.00000
     13       9.1571      0.00000
     14       9.5962      0.00000
     15       9.8213      0.00000
     16      10.2754      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1222      1.00000
      2      -8.2280      1.00000
      3      -6.8384      1.00000
      4      -4.9173      1.00000
      5      -2.4710      1.00000
      6       0.2376      1.00000
      7       3.4141      0.03968
      8       6.0146     -0.00000
      9       6.7343     -0.00000
     10       7.3183     -0.00000
     11       7.8897     -0.00000
     12       8.9776      0.00000
     13       9.1543      0.00000
     14       9.5941      0.00000
     15       9.8261      0.00000
     16      10.2485      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1222      1.00000
      2      -8.2280      1.00000
      3      -6.8384      1.00000
      4      -4.9173      1.00000
      5      -2.4710      1.00000
      6       0.2376      1.00000
      7       3.4141      0.03967
      8       6.0146     -0.00000
      9       6.7343     -0.00000
     10       7.3183     -0.00000
     11       7.8897     -0.00000
     12       8.9778      0.00000
     13       9.1547      0.00000
     14       9.5951      0.00000
     15       9.8219      0.00000
     16      10.2655      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6323      1.00000
      2      -6.7346      1.00000
      3      -5.3380      1.00000
      4      -3.4147      1.00000
      5      -0.9750      1.00000
      6       1.6273      1.00000
      7       3.2151      0.73513
      8       4.1986     -0.00000
      9       5.1087     -0.00000
     10       5.5971     -0.00000
     11       7.1969     -0.00000
     12       7.5159     -0.00000
     13       8.0515     -0.00000
     14       8.5399     -0.00000
     15       9.0205      0.00000
     16       9.6684      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6323      1.00000
      2      -6.7346      1.00000
      3      -5.3381      1.00000
      4      -3.4147      1.00000
      5      -0.9750      1.00000
      6       1.6273      1.00000
      7       3.2151      0.73512
      8       4.1986     -0.00000
      9       5.1087     -0.00000
     10       5.5971     -0.00000
     11       7.1969     -0.00000
     12       7.5159     -0.00000
     13       8.0486     -0.00000
     14       8.5313     -0.00000
     15       9.0210      0.00000
     16       9.7683      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6323      1.00000
      2      -6.7346      1.00000
      3      -5.3381      1.00000
      4      -3.4147      1.00000
      5      -0.9750      1.00000
      6       1.6273      1.00000
      7       3.2151      0.73510
      8       4.1986     -0.00000
      9       5.1087     -0.00000
     10       5.5971     -0.00000
     11       7.1969     -0.00000
     12       7.5159     -0.00000
     13       8.0490     -0.00000
     14       8.5431     -0.00000
     15       9.0202      0.00000
     16       9.6438      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6323      1.00000
      2      -6.7346      1.00000
      3      -5.3380      1.00000
      4      -3.4147      1.00000
      5      -0.9750      1.00000
      6       1.6273      1.00000
      7       3.2151      0.73512
      8       4.1986     -0.00000
      9       5.1087     -0.00000
     10       5.5971     -0.00000
     11       7.1969     -0.00000
     12       7.5158     -0.00000
     13       8.0486     -0.00000
     14       8.5216     -0.00000
     15       9.0367      0.00000
     16      10.4938      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6323      1.00000
      2      -6.7346      1.00000
      3      -5.3381      1.00000
      4      -3.4147      1.00000
      5      -0.9750      1.00000
      6       1.6273      1.00000
      7       3.2151      0.73509
      8       4.1986     -0.00000
      9       5.1087     -0.00000
     10       5.5971     -0.00000
     11       7.1969     -0.00000
     12       7.5159     -0.00000
     13       8.0501     -0.00000
     14       8.5321     -0.00000
     15       9.0255      0.00000
     16       9.8288      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6323      1.00000
      2      -6.7346      1.00000
      3      -5.3381      1.00000
      4      -3.4147      1.00000
      5      -0.9750      1.00000
      6       1.6273      1.00000
      7       3.2151      0.73512
      8       4.1986     -0.00000
      9       5.1087     -0.00000
     10       5.5971     -0.00000
     11       7.1969     -0.00000
     12       7.5159     -0.00000
     13       8.0500     -0.00000
     14       8.5400     -0.00000
     15       9.0182      0.00000
     16       9.6678      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6401      1.00000
      2      -4.7386      1.00000
      3      -3.3403      1.00000
      4      -1.4541      1.00000
      5      -0.2141      1.00000
      6       0.4473      1.00000
      7       1.3227      1.00000
      8       2.4022      1.00000
      9       3.7937     -0.00073
     10       4.1312     -0.00000
     11       6.2529     -0.00000
     12       6.6997     -0.00000
     13       7.7296     -0.00000
     14       8.6174     -0.00000
     15       9.1440      0.00000
     16       9.6926      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6401      1.00000
      2      -4.7386      1.00000
      3      -3.3403      1.00000
      4      -1.4541      1.00000
      5      -0.2141      1.00000
      6       0.4472      1.00000
      7       1.3228      1.00000
      8       2.4022      1.00000
      9       3.7937     -0.00073
     10       4.1312     -0.00000
     11       6.2529     -0.00000
     12       6.6996     -0.00000
     13       7.7304     -0.00000
     14       8.4832     -0.00000
     15       8.9835      0.00000
     16       9.7240      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6401      1.00000
      2      -4.7386      1.00000
      3      -3.3403      1.00000
      4      -1.4541      1.00000
      5      -0.2141      1.00000
      6       0.4472      1.00000
      7       1.3228      1.00000
      8       2.4022      1.00000
      9       3.7937     -0.00073
     10       4.1312     -0.00000
     11       6.2529     -0.00000
     12       6.6997     -0.00000
     13       7.7290     -0.00000
     14       8.5349     -0.00000
     15       9.1185      0.00000
     16       9.5326      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6401      1.00000
      2      -4.7386      1.00000
      3      -3.3403      1.00000
      4      -1.4541      1.00000
      5      -0.2141      1.00000
      6       0.4473      1.00000
      7       1.3227      1.00000
      8       2.4022      1.00000
      9       3.7937     -0.00073
     10       4.1312     -0.00000
     11       6.2529     -0.00000
     12       6.6997     -0.00000
     13       7.7292     -0.00000
     14       8.4523     -0.00000
     15       9.3504      0.00000
     16       9.4952      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6401      1.00000
      2      -4.7386      1.00000
      3      -3.3403      1.00000
      4      -1.4541      1.00000
      5      -0.2141      1.00000
      6       0.4472      1.00000
      7       1.3228      1.00000
      8       2.4022      1.00000
      9       3.7937     -0.00073
     10       4.1312     -0.00000
     11       6.2529     -0.00000
     12       6.6997     -0.00000
     13       7.7498     -0.00000
     14       8.4636     -0.00000
     15       9.0804      0.00000
     16       9.6122      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6401      1.00000
      2      -4.7386      1.00000
      3      -3.3403      1.00000
      4      -1.4541      1.00000
      5      -0.2141      1.00000
      6       0.4472      1.00000
      7       1.3228      1.00000
      8       2.4022      1.00000
      9       3.7937     -0.00073
     10       4.1312     -0.00000
     11       6.2529     -0.00000
     12       6.6996     -0.00000
     13       7.7279     -0.00000
     14       8.4573     -0.00000
     15       8.9315      0.00000
     16       9.7079      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1619      1.00000
      2      -3.1310      1.00000
      3      -2.2667      1.00000
      4      -2.2412      1.00000
      5      -1.1026      1.00000
      6      -0.6993      1.00000
      7       0.8618      1.00000
      8       1.6201      1.00000
      9       3.5868     -0.02456
     10       3.7282     -0.00299
     11       5.8393     -0.00000
     12       6.2185     -0.00000
     13       7.4051     -0.00000
     14       8.1626     -0.00000
     15       9.0537      0.00000
     16       9.3003      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1619      1.00000
      2      -3.1310      1.00000
      3      -2.2667      1.00000
      4      -2.2412      1.00000
      5      -1.1026      1.00000
      6      -0.6993      1.00000
      7       0.8618      1.00000
      8       1.6201      1.00000
      9       3.5868     -0.02456
     10       3.7282     -0.00299
     11       5.8393     -0.00000
     12       6.2185     -0.00000
     13       7.4051     -0.00000
     14       8.1598     -0.00000
     15       8.9908      0.00000
     16       9.2830      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1619      1.00000
      2      -3.1310      1.00000
      3      -2.2667      1.00000
      4      -2.2412      1.00000
      5      -1.1026      1.00000
      6      -0.6993      1.00000
      7       0.8618      1.00000
      8       1.6201      1.00000
      9       3.5868     -0.02455
     10       3.7282     -0.00299
     11       5.8393     -0.00000
     12       6.2185     -0.00000
     13       7.4052     -0.00000
     14       8.1596     -0.00000
     15       8.9885      0.00000
     16       9.2756      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8807      1.00000
      2      -6.9838      1.00000
      3      -5.5883      1.00000
      4      -3.6647      1.00000
      5      -1.2183      1.00000
      6       1.4375      1.00000
      7       4.3223     -0.00000
      8       5.4933     -0.00000
      9       5.8726     -0.00000
     10       6.4739     -0.00000
     11       6.7611     -0.00000
     12       7.3102     -0.00000
     13       7.7851     -0.00000
     14       7.8955     -0.00000
     15       8.0172     -0.00000
     16       9.9967      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8807      1.00000
      2      -6.9838      1.00000
      3      -5.5883      1.00000
      4      -3.6647      1.00000
      5      -1.2183      1.00000
      6       1.4375      1.00000
      7       4.3223     -0.00000
      8       5.4933     -0.00000
      9       5.8726     -0.00000
     10       6.4740     -0.00000
     11       6.7611     -0.00000
     12       7.3102     -0.00000
     13       7.7818     -0.00000
     14       7.8950     -0.00000
     15       8.0150     -0.00000
     16      10.0081      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8807      1.00000
      2      -6.9838      1.00000
      3      -5.5883      1.00000
      4      -3.6647      1.00000
      5      -1.2183      1.00000
      6       1.4375      1.00000
      7       4.3223     -0.00000
      8       5.4933     -0.00000
      9       5.8726     -0.00000
     10       6.4740     -0.00000
     11       6.7611     -0.00000
     12       7.3102     -0.00000
     13       7.7820     -0.00000
     14       7.8946     -0.00000
     15       8.0146     -0.00000
     16       9.7341      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1379      1.00000
      2      -5.2380      1.00000
      3      -3.8378      1.00000
      4      -1.9279      1.00000
      5       0.4306      1.00000
      6       1.9510      1.00000
      7       2.7698      1.00107
      8       3.5108     -0.03523
      9       4.4258     -0.00000
     10       4.6386     -0.00000
     11       5.4783     -0.00000
     12       6.0850     -0.00000
     13       6.6310     -0.00000
     14       7.1624     -0.00000
     15       8.5499     -0.00000
     16       8.9641      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1379      1.00000
      2      -5.2381      1.00000
      3      -3.8378      1.00000
      4      -1.9279      1.00000
      5       0.4306      1.00000
      6       1.9510      1.00000
      7       2.7698      1.00107
      8       3.5109     -0.03524
      9       4.4258     -0.00000
     10       4.6386     -0.00000
     11       5.4784     -0.00000
     12       6.0850     -0.00000
     13       6.6258     -0.00000
     14       7.1650     -0.00000
     15       8.6881     -0.00000
     16       9.2513      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1379      1.00000
      2      -5.2380      1.00000
      3      -3.8378      1.00000
      4      -1.9279      1.00000
      5       0.4306      1.00000
      6       1.9510      1.00000
      7       2.7698      1.00107
      8       3.5109     -0.03524
      9       4.4258     -0.00000
     10       4.6386     -0.00000
     11       5.4783     -0.00000
     12       6.0850     -0.00000
     13       6.6286     -0.00000
     14       7.1637     -0.00000
     15       8.7105      0.00000
     16       9.2207      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1379      1.00000
      2      -5.2380      1.00000
      3      -3.8378      1.00000
      4      -1.9279      1.00000
      5       0.4306      1.00000
      6       1.9510      1.00000
      7       2.7698      1.00107
      8       3.5108     -0.03523
      9       4.4258     -0.00000
     10       4.6386     -0.00000
     11       5.4784     -0.00000
     12       6.0850     -0.00000
     13       6.6315     -0.00000
     14       7.1631     -0.00000
     15       8.6109     -0.00000
     16       8.8821      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1379      1.00000
      2      -5.2381      1.00000
      3      -3.8378      1.00000
      4      -1.9279      1.00000
      5       0.4306      1.00000
      6       1.9510      1.00000
      7       2.7698      1.00107
      8       3.5109     -0.03524
      9       4.4258     -0.00000
     10       4.6386     -0.00000
     11       5.4784     -0.00000
     12       6.0850     -0.00000
     13       6.6300     -0.00000
     14       7.1683     -0.00000
     15       8.5579     -0.00000
     16       9.0933      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1379      1.00000
      2      -5.2380      1.00000
      3      -3.8378      1.00000
      4      -1.9279      1.00000
      5       0.4306      1.00000
      6       1.9510      1.00000
      7       2.7698      1.00107
      8       3.5109     -0.03524
      9       4.4258     -0.00000
     10       4.6386     -0.00000
     11       5.4783     -0.00000
     12       6.0850     -0.00000
     13       6.6257     -0.00000
     14       7.1631     -0.00000
     15       8.8773      0.00000
     16       9.2918      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8907      1.00000
      2      -2.9939      1.00000
      3      -1.6147      1.00000
      4      -1.1585      1.00000
      5      -0.3581      1.00000
      6       0.2036      1.00000
      7       1.3040      1.00000
      8       2.8130      1.00268
      9       3.1995      0.78988
     10       4.1226     -0.00000
     11       4.8041     -0.00000
     12       5.6208     -0.00000
     13       5.8768     -0.00000
     14       6.7705     -0.00000
     15       7.9960     -0.00000
     16       8.3046     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8907      1.00000
      2      -2.9939      1.00000
      3      -1.6148      1.00000
      4      -1.1585      1.00000
      5      -0.3581      1.00000
      6       0.2036      1.00000
      7       1.3040      1.00000
      8       2.8131      1.00269
      9       3.1995      0.79004
     10       4.1226     -0.00000
     11       4.8041     -0.00000
     12       5.6207     -0.00000
     13       5.8765     -0.00000
     14       6.7715     -0.00000
     15       7.9405     -0.00000
     16       8.4223     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8907      1.00000
      2      -2.9939      1.00000
      3      -1.6147      1.00000
      4      -1.1585      1.00000
      5      -0.3581      1.00000
      6       0.2036      1.00000
      7       1.3040      1.00000
      8       2.8131      1.00269
      9       3.1995      0.78989
     10       4.1226     -0.00000
     11       4.8041     -0.00000
     12       5.6207     -0.00000
     13       5.8768     -0.00000
     14       6.7710     -0.00000
     15       7.9394     -0.00000
     16       8.3581     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8907      1.00000
      2      -2.9939      1.00000
      3      -1.6147      1.00000
      4      -1.1585      1.00000
      5      -0.3581      1.00000
      6       0.2036      1.00000
      7       1.3040      1.00000
      8       2.8130      1.00268
      9       3.1995      0.78986
     10       4.1226     -0.00000
     11       4.8041     -0.00000
     12       5.6208     -0.00000
     13       5.8768     -0.00000
     14       6.7710     -0.00000
     15       7.9403     -0.00000
     16       8.4320     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8907      1.00000
      2      -2.9939      1.00000
      3      -1.6147      1.00000
      4      -1.1585      1.00000
      5      -0.3581      1.00000
      6       0.2036      1.00000
      7       1.3040      1.00000
      8       2.8131      1.00269
      9       3.1995      0.78987
     10       4.1226     -0.00000
     11       4.8041     -0.00000
     12       5.6207     -0.00000
     13       5.8765     -0.00000
     14       6.7706     -0.00000
     15       7.9522     -0.00000
     16       8.3645     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8907      1.00000
      2      -2.9939      1.00000
      3      -1.6147      1.00000
      4      -1.1585      1.00000
      5      -0.3581      1.00000
      6       0.2036      1.00000
      7       1.3040      1.00000
      8       2.8131      1.00269
      9       3.1995      0.79009
     10       4.1226     -0.00000
     11       4.8041     -0.00000
     12       5.6207     -0.00000
     13       5.8764     -0.00000
     14       6.7705     -0.00000
     15       7.9851     -0.00000
     16       8.4228     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1388      1.00000
      2      -3.2418      1.00000
      3      -1.8511      1.00000
      4      -0.0245      1.00000
      5       1.2595      1.00000
      6       1.2645      1.00000
      7       1.7262      1.00000
      8       2.1570      1.00000
      9       2.9020      1.01236
     10       3.4190      0.03132
     11       4.1952     -0.00000
     12       5.3070     -0.00000
     13       5.3900     -0.00000
     14       6.0551     -0.00000
     15       7.8863     -0.00000
     16       8.2093     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1388      1.00000
      2      -3.2418      1.00000
      3      -1.8511      1.00000
      4      -0.0245      1.00000
      5       1.2595      1.00000
      6       1.2645      1.00000
      7       1.7262      1.00000
      8       2.1570      1.00000
      9       2.9020      1.01237
     10       3.4190      0.03126
     11       4.1952     -0.00000
     12       5.3070     -0.00000
     13       5.3900     -0.00000
     14       6.0551     -0.00000
     15       7.8526     -0.00000
     16       7.9666     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1388      1.00000
      2      -3.2418      1.00000
      3      -1.8511      1.00000
      4      -0.0245      1.00000
      5       1.2595      1.00000
      6       1.2645      1.00000
      7       1.7262      1.00000
      8       2.1570      1.00000
      9       2.9020      1.01236
     10       3.4190      0.03132
     11       4.1952     -0.00000
     12       5.3070     -0.00000
     13       5.3901     -0.00000
     14       6.0551     -0.00000
     15       7.8875     -0.00000
     16       8.0758     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6615      1.00000
      2      -1.6287      1.00000
      3      -0.7792      1.00000
      4      -0.7663      1.00000
      5       0.3455      1.00000
      6       0.7269      1.00000
      7       1.0527      1.00000
      8       1.7622      1.00000
      9       2.3413      1.00000
     10       2.6001      1.00001
     11       3.9192     -0.00002
     12       5.2138     -0.00000
     13       5.4172     -0.00000
     14       5.6324     -0.00000
     15       7.3202     -0.00000
     16       7.6940     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6615      1.00000
      2      -1.6287      1.00000
      3      -0.7792      1.00000
      4      -0.7663      1.00000
      5       0.3455      1.00000
      6       0.7268      1.00000
      7       1.0527      1.00000
      8       1.7621      1.00000
      9       2.3413      1.00000
     10       2.6001      1.00001
     11       3.9192     -0.00002
     12       5.2137     -0.00000
     13       5.4172     -0.00000
     14       5.6323     -0.00000
     15       7.3297     -0.00000
     16       7.6358     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6615      1.00000
      2      -1.6287      1.00000
      3      -0.7792      1.00000
      4      -0.7663      1.00000
      5       0.3455      1.00000
      6       0.7268      1.00000
      7       1.0527      1.00000
      8       1.7622      1.00000
      9       2.3413      1.00000
     10       2.6001      1.00001
     11       3.9192     -0.00002
     12       5.2139     -0.00000
     13       5.4173     -0.00000
     14       5.6324     -0.00000
     15       7.3078     -0.00000
     16       7.6484     -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
  8.063  13.764  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.764  23.490  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.764  23.490   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000  -0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.240 -62.084   0.000  -0.057  -0.000  -0.000  -0.026   0.000
-62.084  33.159  -0.000   0.021   0.000   0.000   0.015  -0.000
  0.000  -0.000   2.118  -0.000  -0.000  -0.328   0.000   0.000
 -0.057   0.021  -0.000   1.658   0.000   0.000  -0.255   0.000
 -0.000   0.000  -0.000   0.000   2.118   0.000  -0.000  -0.328
 -0.000   0.000  -0.328   0.000   0.000   0.051  -0.000  -0.000
 -0.026   0.015   0.000  -0.255  -0.000  -0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.328  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.002  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time    195.5135: real time    196.2499
    FORNL :  cpu time      0.2582: real time      0.2600
    FORCOR:  cpu time      1.2512: real time      1.2542
    OFIELD:  cpu time      0.0002: real time      0.0002

 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
 -----------------------------------------------------------------------------------------------
   0.233E-04 0.134E-04 0.183E+03   0.506E-13 0.260E-13 -.182E+03   -.260E-04 -.155E-04 -.125E+01
   0.801E-05 -.646E-05 0.912E+02   -.466E-14 0.512E-14 -.914E+02   -.620E-05 0.137E-04 0.347E+00
   0.127E-04 0.120E-04 0.497E-01   -.135E-12 -.829E-13 -.294E-01   -.158E-04 -.143E-04 -.480E-01
   0.158E-04 -.642E-05 -.917E+02   0.140E-12 0.797E-13 0.918E+02   -.203E-04 0.212E-04 -.226E+00
   -.288E-05 0.275E-04 -.182E+03   -.468E-13 -.244E-13 0.181E+03   0.153E-05 -.320E-04 0.117E+01
 -----------------------------------------------------------------------------------------------
   0.596E-04 0.409E-04 0.122E-02   0.439E-14 0.346E-14 0.284E-13   -.668E-04 -.268E-04 -.507E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000005     -0.100614
      0.00000      0.00000      2.33311         0.000004      0.000004      0.188574
      1.42873      0.82488      4.66621        -0.000001     -0.000005     -0.025598
      2.85746      1.64976      6.99028        -0.000001      0.000012     -0.129582
      0.00000      0.00000      9.33728         0.000000     -0.000007      0.067220
 -----------------------------------------------------------------------------------
    total drift:                               -0.000010      0.000014     -0.003780


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88476927 eV

  energy  without entropy=      -13.88204100  energy(sigma->0) =      -13.88385985
 
 d Force = 0.1840363E-02[ 0.150E-02, 0.218E-02]  d Energy = 0.1897918E-02-0.576E-04
 d Force = 0.5344109E-01[ 0.507E-01, 0.562E-01]  d Ewald  = 0.5344197E-01-0.874E-06


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


    POTLOK:  cpu time      1.2511: real time      1.2541


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.106E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.7749
 eigenvalue spectrum of G is  2.7749


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


    WAVPRE:  cpu time      0.0039: real time      0.1861
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0579: real time      0.0580
    POTLOK:  cpu time      1.2541: real time      1.2571
    EDDIAG:  cpu time    252.9393: real time    253.8642
    CHARGE:  cpu time      0.1432: real time      0.1439
 writing wavefunctions
     LOOP+:  cpu time   3523.9347: real time   3537.8685


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


    POTLOK:  cpu time      0.4568: real time      0.4583
    SETDIJ:  cpu time      0.7958: real time      0.7974
    TRIAL :  cpu time    254.5471: real time    255.5083
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1444: real time      0.1450
    --------------------------------------------
      LOOP:  cpu time    255.9511: real time    256.9176

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6633260E-02  (-0.5880861E-02)
 number of electron      15.0000000 magnetization      -0.0000273
 augmentation part       -0.0012102 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.53287693
  -Hartree energ DENC   =      -706.15221061
  -exchange      EXHF   =        33.32869408
  -V(xc)+E(xc)   XCENC  =       -83.53289370
  PAW double counting   =    101516.96273490  -101416.00916019
  entropy T*S    EENTRO =        -0.00153499
  eigenvalues    EBANDS =       -33.58819783
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.87813007 eV

  energy without entropy =      -13.87659508  energy(sigma->0) =      -13.87761840
  exchange ACFDT corr.  =        -0.00360176  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4568: real time      0.4583
    SETDIJ:  cpu time      0.7958: real time      0.7974
    TRIAL :  cpu time    253.4260: real time    254.3900
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1445: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time    254.8261: real time    255.7938

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3347826E-02  (-0.4559522E-02)
 number of electron      15.0000000 magnetization      -0.0000271
 augmentation part       -0.0011982 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.53287693
  -Hartree energ DENC   =      -705.20837963
  -exchange      EXHF   =        33.32395645
  -V(xc)+E(xc)   XCENC  =       -83.53464724
  PAW double counting   =    101499.53508404  -101398.58125012
  entropy T*S    EENTRO =        -0.00155075
  eigenvalues    EBANDS =       -34.52896759
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88147789 eV

  energy without entropy =      -13.87992714  energy(sigma->0) =      -13.88096098
  exchange ACFDT corr.  =        -0.00368445  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4567: real time      0.4581
    SETDIJ:  cpu time      0.7949: real time      0.7965
    TRIAL :  cpu time    254.3193: real time    255.2962
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1430: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time    255.7164: real time    256.6970

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2807953E-02  (-0.1661228E-02)
 number of electron      15.0000000 magnetization      -0.0000268
 augmentation part       -0.0011973 magnetization      -0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.53287693
  -Hartree energ DENC   =      -704.74522820
  -exchange      EXHF   =        33.32079019
  -V(xc)+E(xc)   XCENC  =       -83.53590557
  PAW double counting   =    101487.73946137  -101386.78556047
  entropy T*S    EENTRO =        -0.00144644
  eigenvalues    EBANDS =       -34.99055359
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88428585 eV

  energy without entropy =      -13.88283940  energy(sigma->0) =      -13.88380370
  exchange ACFDT corr.  =        -0.00369647  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4567: real time      0.4581
    SETDIJ:  cpu time      0.7949: real time      0.7965
    TRIAL :  cpu time    254.5152: real time    255.5353
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1439: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time    255.9136: real time    256.9375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1153068E-02  (-0.9066797E-03)
 number of electron      15.0000000 magnetization      -0.0000261
 augmentation part       -0.0012014 magnetization      -0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.53287693
  -Hartree energ DENC   =      -704.88833396
  -exchange      EXHF   =        33.32064836
  -V(xc)+E(xc)   XCENC  =       -83.53610192
  PAW double counting   =    101485.95947660  -101385.00570054
  entropy T*S    EENTRO =        -0.00136589
  eigenvalues    EBANDS =       -34.84824219
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88543891 eV

  energy without entropy =      -13.88407302  energy(sigma->0) =      -13.88498361
  exchange ACFDT corr.  =        -0.00364742  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4569: real time      0.4586
    SETDIJ:  cpu time      0.7951: real time      0.7971
    TRIAL :  cpu time    253.6142: real time    254.5770
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1447: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time    255.0135: real time    255.9808

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4970633E-03  (-0.6459819E-03)
 number of electron      15.0000000 magnetization      -0.0000253
 augmentation part       -0.0012027 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.53287693
  -Hartree energ DENC   =      -705.07817260
  -exchange      EXHF   =        33.32173341
  -V(xc)+E(xc)   XCENC  =       -83.53583107
  PAW double counting   =    101491.94919706  -101390.99551930
  entropy T*S    EENTRO =        -0.00134328
  eigenvalues    EBANDS =       -34.66023877
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88593598 eV

  energy without entropy =      -13.88459270  energy(sigma->0) =      -13.88548822
  exchange ACFDT corr.  =        -0.00360143  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7951: real time      0.7967
    TRIAL :  cpu time    253.4285: real time    254.3995
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1434: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time    254.8268: real time    255.8016

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4097819E-03  (-0.2574379E-03)
 number of electron      15.0000000 magnetization      -0.0000243
 augmentation part       -0.0012001 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.53287693
  -Hartree energ DENC   =      -705.08381671
  -exchange      EXHF   =        33.32268386
  -V(xc)+E(xc)   XCENC  =       -83.53555199
  PAW double counting   =    101505.44359076  -101404.49007536
  entropy T*S    EENTRO =        -0.00134282
  eigenvalues    EBANDS =       -34.65609422
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88634576 eV

  energy without entropy =      -13.88500294  energy(sigma->0) =      -13.88589815
  exchange ACFDT corr.  =        -0.00357714  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4569: real time      0.4584
    SETDIJ:  cpu time      0.7960: real time      0.7977
    TRIAL :  cpu time    254.2531: real time    255.2224
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1437: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time    255.6525: real time    256.6257

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1842766E-03  (-0.1500115E-03)
 number of electron      15.0000000 magnetization      -0.0000232
 augmentation part       -0.0011943 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.53287693
  -Hartree energ DENC   =      -705.04473051
  -exchange      EXHF   =        33.32333271
  -V(xc)+E(xc)   XCENC  =       -83.53533173
  PAW double counting   =    101522.75804268  -101421.80459393
  entropy T*S    EENTRO =        -0.00132096
  eigenvalues    EBANDS =       -34.69616761
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88653003 eV

  energy without entropy =      -13.88520907  energy(sigma->0) =      -13.88608971
  exchange ACFDT corr.  =        -0.00356466  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4568: real time      0.4582
    SETDIJ:  cpu time      0.7974: real time      0.7990
    TRIAL :  cpu time    253.6695: real time    254.6342
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1440: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time    255.0701: real time    256.0386

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9251995E-04  (-0.1069299E-03)
 number of electron      15.0000000 magnetization      -0.0000219
 augmentation part       -0.0011858 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.53287693
  -Hartree energ DENC   =      -705.09127282
  -exchange      EXHF   =        33.32387416
  -V(xc)+E(xc)   XCENC  =       -83.53513116
  PAW double counting   =    101541.88488053  -101440.93141841
  entropy T*S    EENTRO =        -0.00128657
  eigenvalues    EBANDS =       -34.65049507
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88662255 eV

  energy without entropy =      -13.88533598  energy(sigma->0) =      -13.88619370
  exchange ACFDT corr.  =        -0.00354713  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4569: real time      0.4583
    SETDIJ:  cpu time      0.7974: real time      0.7991
    TRIAL :  cpu time    255.3453: real time    256.3202
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1436: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time    256.7459: real time    257.7246

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7101664E-04  (-0.4853548E-04)
 number of electron      15.0000000 magnetization      -0.0000205
 augmentation part       -0.0011758 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.53287693
  -Hartree energ DENC   =      -705.16266059
  -exchange      EXHF   =        33.32414906
  -V(xc)+E(xc)   XCENC  =       -83.53502539
  PAW double counting   =    101561.27179211  -101460.31829008
  entropy T*S    EENTRO =        -0.00127017
  eigenvalues    EBANDS =       -34.57963329
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88669357 eV

  energy without entropy =      -13.88542340  energy(sigma->0) =      -13.88627018
  exchange ACFDT corr.  =        -0.00352754  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.7960: real time      0.7978
    TRIAL :  cpu time    254.1390: real time    255.1013
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1445: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time    255.5394: real time    256.5055

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3850611E-04  (-0.3171733E-04)
 number of electron      15.0000000 magnetization      -0.0000191
 augmentation part       -0.0011659 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.53287693
  -Hartree energ DENC   =      -705.16339301
  -exchange      EXHF   =        33.32401710
  -V(xc)+E(xc)   XCENC  =       -83.53506272
  PAW double counting   =    101579.49114325  -101478.53761294
  entropy T*S    EENTRO =        -0.00126702
  eigenvalues    EBANDS =       -34.57881476
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88673208 eV

  energy without entropy =      -13.88546506  energy(sigma->0) =      -13.88630974
  exchange ACFDT corr.  =        -0.00351763  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.7958: real time      0.7975
    TRIAL :  cpu time    254.2642: real time    255.2253
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1444: real time      0.1451
    --------------------------------------------
      LOOP:  cpu time    255.6644: real time    256.6292

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2132479E-04  (-0.1781673E-04)
 number of electron      15.0000000 magnetization      -0.0000178
 augmentation part       -0.0011576 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.53287693
  -Hartree energ DENC   =      -705.11704659
  -exchange      EXHF   =        33.32373246
  -V(xc)+E(xc)   XCENC  =       -83.53515699
  PAW double counting   =    101596.13711590  -101495.18354848
  entropy T*S    EENTRO =        -0.00125933
  eigenvalues    EBANDS =       -34.62484387
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88675340 eV

  energy without entropy =      -13.88549407  energy(sigma->0) =      -13.88633362
  exchange ACFDT corr.  =        -0.00351400  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.7952: real time      0.7969
    TRIAL :  cpu time    254.2476: real time    255.2084
    CORREC:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.1433: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time    255.6459: real time    256.6105

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1195459E-04  (-0.7686992E-05)
 number of electron      15.0000000 magnetization      -0.0000165
 augmentation part       -0.0011514 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.53287693
  -Hartree energ DENC   =      -705.09305841
  -exchange      EXHF   =        33.32359928
  -V(xc)+E(xc)   XCENC  =       -83.53520670
  PAW double counting   =    101611.04602866  -101510.09247951
  entropy T*S    EENTRO =        -0.00124608
  eigenvalues    EBANDS =       -34.64865052
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88676536 eV

  energy without entropy =      -13.88551928  energy(sigma->0) =      -13.88635000
  exchange ACFDT corr.  =        -0.00350844  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4589
    SETDIJ:  cpu time      0.7948: real time      0.7966
    TRIAL :  cpu time    254.3942: real time    255.3592
    CORREC:  cpu time      0.0022: real time      0.0023
    EDDIAG:  cpu time    251.7157: real time    252.6622
    CHARGE:  cpu time      0.1434: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time    507.5082: real time    509.4235

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5966743E-05  (-0.4252797E-05)
 number of electron      15.0000000 magnetization      -0.0000154
 augmentation part       -0.0011468 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.53287693
  -Hartree energ DENC   =      -705.10309099
  -exchange      EXHF   =        33.32372610
  -V(xc)+E(xc)   XCENC  =       -83.53520036
  PAW double counting   =    101623.78799730  -101522.83443525
  entropy T*S    EENTRO =        -0.00123373
  eigenvalues    EBANDS =       -34.63869673
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88677132 eV

  energy without entropy =      -13.88553759  energy(sigma->0) =      -13.88636008
  exchange ACFDT corr.  =        -0.00350056  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0257


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7932       2 -69.7036       3 -69.7687       4 -69.7115       5 -69.8242
 
 
 
 E-fermi :   3.2702     XC(G=0):  -5.1128     alpha+bet : -8.9779

 Fermi energy:         3.2702398125

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8624      1.00000
      2      -9.9412      1.00000
      3      -8.5709      1.00000
      4      -6.6914      1.00000
      5      -4.2567      1.00000
      6      -1.5056      1.00000
      7       1.7417      1.00000
      8       4.6720     -0.00000
      9       5.3585     -0.00000
     10       7.9109     -0.00000
     11       8.0025     -0.00000
     12      11.8882      0.00000
     13      12.2025      0.00000
     14      16.0937      0.00000
     15      16.3005      0.00000
     16      16.6734      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6147      1.00000
      2      -9.6929      1.00000
      3      -8.3213      1.00000
      4      -6.4399      1.00000
      5      -3.9999      1.00000
      6      -1.2547      1.00000
      7       1.9961      1.00000
      8       4.8899     -0.00000
      9       5.5662     -0.00000
     10       8.1105     -0.00000
     11       8.1982     -0.00000
     12      12.0270      0.00000
     13      12.3052      0.00000
     14      12.8432      0.00000
     15      13.6044      0.00000
     16      14.2128      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6147      1.00000
      2      -9.6929      1.00000
      3      -8.3213      1.00000
      4      -6.4399      1.00000
      5      -3.9999      1.00000
      6      -1.2547      1.00000
      7       1.9961      1.00000
      8       4.8899     -0.00000
      9       5.5662     -0.00000
     10       8.1105     -0.00000
     11       8.1982     -0.00000
     12      12.0268      0.00000
     13      12.3051      0.00000
     14      12.8432      0.00000
     15      13.6104      0.00000
     16      14.3343      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6147      1.00000
      2      -9.6929      1.00000
      3      -8.3213      1.00000
      4      -6.4399      1.00000
      5      -3.9999      1.00000
      6      -1.2547      1.00000
      7       1.9961      1.00000
      8       4.8899     -0.00000
      9       5.5662     -0.00000
     10       8.1105     -0.00000
     11       8.1982     -0.00000
     12      12.0269      0.00000
     13      12.3050      0.00000
     14      12.8433      0.00000
     15      13.6062      0.00000
     16      14.5099      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8713      1.00000
      2      -8.9477      1.00000
      3      -7.5723      1.00000
      4      -5.6860      1.00000
      5      -3.2326      1.00000
      6      -0.5054      1.00000
      7       2.7326      1.00047
      8       5.5145     -0.00000
      9       6.1802     -0.00000
     10       8.3985     -0.00000
     11       8.7459      0.00000
     12       9.2858      0.00000
     13       9.7355      0.00000
     14      10.8087      0.00000
     15      12.3670      0.00000
     16      12.6615      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8713      1.00000
      2      -8.9477      1.00000
      3      -7.5723      1.00000
      4      -5.6860      1.00000
      5      -3.2326      1.00000
      6      -0.5054      1.00000
      7       2.7326      1.00047
      8       5.5145     -0.00000
      9       6.1802     -0.00000
     10       8.3984     -0.00000
     11       8.7458      0.00000
     12       9.2858      0.00000
     13       9.7354      0.00000
     14      10.8087      0.00000
     15      12.6115      0.00000
     16      12.8626      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8713      1.00000
      2      -8.9477      1.00000
      3      -7.5723      1.00000
      4      -5.6860      1.00000
      5      -3.2326      1.00000
      6      -0.5054      1.00000
      7       2.7326      1.00047
      8       5.5145     -0.00000
      9       6.1802     -0.00000
     10       8.3984     -0.00000
     11       8.7458      0.00000
     12       9.2858      0.00000
     13       9.7352      0.00000
     14      10.8087      0.00000
     15      12.3292      0.00000
     16      12.6363      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6314      1.00000
      2      -7.7045      1.00000
      3      -6.3227      1.00000
      4      -4.4311      1.00000
      5      -1.9662      1.00000
      6       0.7177      1.00000
      7       3.7466     -0.00194
      8       5.0373     -0.00000
      9       5.9648     -0.00000
     10       6.7189     -0.00000
     11       7.1832     -0.00000
     12       7.3318     -0.00000
     13       8.8232      0.00000
     14       9.7218      0.00000
     15       9.9652      0.00000
     16      11.4116      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6314      1.00000
      2      -7.7045      1.00000
      3      -6.3227      1.00000
      4      -4.4311      1.00000
      5      -1.9662      1.00000
      6       0.7177      1.00000
      7       3.7466     -0.00194
      8       5.0373     -0.00000
      9       5.9648     -0.00000
     10       6.7190     -0.00000
     11       7.1832     -0.00000
     12       7.3318     -0.00000
     13       8.8231      0.00000
     14       9.7198      0.00000
     15       9.9637      0.00000
     16      10.8688      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6314      1.00000
      2      -7.7045      1.00000
      3      -6.3227      1.00000
      4      -4.4311      1.00000
      5      -1.9662      1.00000
      6       0.7177      1.00000
      7       3.7466     -0.00194
      8       5.0373     -0.00000
      9       5.9648     -0.00000
     10       6.7189     -0.00000
     11       7.1832     -0.00000
     12       7.3318     -0.00000
     13       8.8231      0.00000
     14       9.7199      0.00000
     15       9.9637      0.00000
     16      10.8702      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8920      1.00000
      2      -5.9600      1.00000
      3      -4.5716      1.00000
      4      -2.6851      1.00000
      5      -0.2830      1.00000
      6       1.2206      1.00000
      7       2.1031      1.00000
      8       2.8657      1.00748
      9       3.7771     -0.00098
     10       5.4833     -0.00000
     11       5.7044     -0.00000
     12       7.7209     -0.00000
     13       8.1998     -0.00000
     14       8.6842     -0.00000
     15       9.9845      0.00000
     16      11.1584      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8920      1.00000
      2      -5.9600      1.00000
      3      -4.5716      1.00000
      4      -2.6851      1.00000
      5      -0.2830      1.00000
      6       1.2206      1.00000
      7       2.1031      1.00000
      8       2.8657      1.00748
      9       3.7771     -0.00098
     10       5.4833     -0.00000
     11       5.7044     -0.00000
     12       7.7209     -0.00000
     13       8.2001     -0.00000
     14       8.6842     -0.00000
     15      10.1414      0.00000
     16      11.0270      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8920      1.00000
      2      -5.9600      1.00000
      3      -4.5716      1.00000
      4      -2.6851      1.00000
      5      -0.2830      1.00000
      6       1.2206      1.00000
      7       2.1031      1.00000
      8       2.8657      1.00748
      9       3.7771     -0.00098
     10       5.4833     -0.00000
     11       5.7044     -0.00000
     12       7.7209     -0.00000
     13       8.1997     -0.00000
     14       8.6842     -0.00000
     15       9.9678      0.00000
     16      10.9394      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6492      1.00000
      2      -3.7145      1.00000
      3      -2.3398      1.00000
      4      -1.9157      1.00000
      5      -1.0700      1.00000
      6      -0.5166      1.00000
      7       0.5866      1.00000
      8       2.1867      1.00000
      9       2.5992      1.00001
     10       4.6579     -0.00000
     11       4.8765     -0.00000
     12       7.1639     -0.00000
     13       7.6268     -0.00000
     14       9.7865      0.00000
     15      10.0059      0.00000
     16      10.5068      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6492      1.00000
      2      -3.7145      1.00000
      3      -2.3398      1.00000
      4      -1.9157      1.00000
      5      -1.0700      1.00000
      6      -0.5166      1.00000
      7       0.5866      1.00000
      8       2.1867      1.00000
      9       2.5992      1.00001
     10       4.6579     -0.00000
     11       4.8765     -0.00000
     12       7.1639     -0.00000
     13       7.6268     -0.00000
     14       9.7796      0.00000
     15      10.0055      0.00000
     16      10.5103      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6492      1.00000
      2      -3.7145      1.00000
      3      -2.3398      1.00000
      4      -1.9157      1.00000
      5      -1.0700      1.00000
      6      -0.5166      1.00000
      7       0.5866      1.00000
      8       2.1867      1.00000
      9       2.5992      1.00001
     10       4.6579     -0.00000
     11       4.8765     -0.00000
     12       7.1639     -0.00000
     13       7.6268     -0.00000
     14       9.7807      0.00000
     15       9.9944      0.00000
     16      10.5098      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1191      1.00000
      2      -9.1962      1.00000
      3      -7.8220      1.00000
      4      -5.9373      1.00000
      5      -3.4879      1.00000
      6      -0.7543      1.00000
      7       2.4924      1.00000
      8       5.3150     -0.00000
      9       5.9782     -0.00000
     10       8.4903     -0.00000
     11       8.5529     -0.00000
     12      11.0157      0.00000
     13      11.0426      0.00000
     14      11.5603      0.00000
     15      11.6938      0.00000
     16      12.6414      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1191      1.00000
      2      -9.1962      1.00000
      3      -7.8220      1.00000
      4      -5.9373      1.00000
      5      -3.4879      1.00000
      6      -0.7543      1.00000
      7       2.4924      1.00000
      8       5.3150     -0.00000
      9       5.9782     -0.00000
     10       8.4903     -0.00000
     11       8.5529     -0.00000
     12      11.0097      0.00000
     13      11.0460      0.00000
     14      11.5491      0.00000
     15      11.7638      0.00000
     16      12.6009      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1191      1.00000
      2      -9.1962      1.00000
      3      -7.8220      1.00000
      4      -5.9373      1.00000
      5      -3.4879      1.00000
      6      -0.7543      1.00000
      7       2.4924      1.00000
      8       5.3150     -0.00000
      9       5.9782     -0.00000
     10       8.4903     -0.00000
     11       8.5529     -0.00000
     12      11.0103      0.00000
     13      11.0460      0.00000
     14      11.5517      0.00000
     15      11.7317      0.00000
     16      12.6171      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1275      1.00000
      2      -8.2021      1.00000
      3      -6.8228      1.00000
      4      -4.9329      1.00000
      5      -2.4704      1.00000
      6       0.2359      1.00000
      7       3.4210      0.02339
      8       6.0058     -0.00000
      9       6.7288     -0.00000
     10       7.3101     -0.00000
     11       7.9149     -0.00000
     12       8.9749      0.00000
     13       9.1672      0.00000
     14       9.5905      0.00000
     15       9.8233      0.00000
     16      10.2675      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1275      1.00000
      2      -8.2021      1.00000
      3      -6.8228      1.00000
      4      -4.9329      1.00000
      5      -2.4704      1.00000
      6       0.2359      1.00000
      7       3.4210      0.02339
      8       6.0058     -0.00000
      9       6.7288     -0.00000
     10       7.3101     -0.00000
     11       7.9149     -0.00000
     12       8.9748      0.00000
     13       9.1671      0.00000
     14       9.5932      0.00000
     15       9.8192      0.00000
     16      10.2688      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1275      1.00000
      2      -8.2021      1.00000
      3      -6.8228      1.00000
      4      -4.9329      1.00000
      5      -2.4704      1.00000
      6       0.2359      1.00000
      7       3.4210      0.02338
      8       6.0058     -0.00000
      9       6.7288     -0.00000
     10       7.3101     -0.00000
     11       7.9149     -0.00000
     12       8.9747      0.00000
     13       9.1670      0.00000
     14       9.5910      0.00000
     15       9.8241      0.00000
     16      10.2863      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1275      1.00000
      2      -8.2021      1.00000
      3      -6.8228      1.00000
      4      -4.9329      1.00000
      5      -2.4704      1.00000
      6       0.2359      1.00000
      7       3.4210      0.02339
      8       6.0058     -0.00000
      9       6.7288     -0.00000
     10       7.3101     -0.00000
     11       7.9149     -0.00000
     12       8.9746      0.00000
     13       9.1669      0.00000
     14       9.5915      0.00000
     15       9.8203      0.00000
     16      10.2645      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1275      1.00000
      2      -8.2021      1.00000
      3      -6.8228      1.00000
      4      -4.9329      1.00000
      5      -2.4704      1.00000
      6       0.2359      1.00000
      7       3.4210      0.02338
      8       6.0058     -0.00000
      9       6.7288     -0.00000
     10       7.3101     -0.00000
     11       7.9149     -0.00000
     12       8.9757      0.00000
     13       9.1674      0.00000
     14       9.5924      0.00000
     15       9.8194      0.00000
     16      10.2996      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1275      1.00000
      2      -8.2021      1.00000
      3      -6.8228      1.00000
      4      -4.9329      1.00000
      5      -2.4704      1.00000
      6       0.2359      1.00000
      7       3.4210      0.02339
      8       6.0058     -0.00000
      9       6.7288     -0.00000
     10       7.3101     -0.00000
     11       7.9149     -0.00000
     12       8.9748      0.00000
     13       9.1669      0.00000
     14       9.5907      0.00000
     15       9.8210      0.00000
     16      10.2669      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6378      1.00000
      2      -6.7083      1.00000
      3      -5.3221      1.00000
      4      -3.4306      1.00000
      5      -0.9746      1.00000
      6       1.6258      1.00000
      7       3.2089      0.74372
      8       4.2216     -0.00000
      9       5.1205     -0.00000
     10       5.6103     -0.00000
     11       7.1806     -0.00000
     12       7.5080     -0.00000
     13       8.0447     -0.00000
     14       8.5196     -0.00000
     15       9.0314      0.00000
     16       9.6421      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6378      1.00000
      2      -6.7083      1.00000
      3      -5.3221      1.00000
      4      -3.4306      1.00000
      5      -0.9746      1.00000
      6       1.6258      1.00000
      7       3.2089      0.74373
      8       4.2216     -0.00000
      9       5.1205     -0.00000
     10       5.6103     -0.00000
     11       7.1806     -0.00000
     12       7.5080     -0.00000
     13       8.0439     -0.00000
     14       8.5168     -0.00000
     15       9.0318      0.00000
     16       9.6349      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6378      1.00000
      2      -6.7083      1.00000
      3      -5.3221      1.00000
      4      -3.4306      1.00000
      5      -0.9746      1.00000
      6       1.6258      1.00000
      7       3.2089      0.74370
      8       4.2216     -0.00000
      9       5.1205     -0.00000
     10       5.6103     -0.00000
     11       7.1806     -0.00000
     12       7.5080     -0.00000
     13       8.0436     -0.00000
     14       8.5182     -0.00000
     15       9.0353      0.00000
     16       9.6373      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6378      1.00000
      2      -6.7083      1.00000
      3      -5.3221      1.00000
      4      -3.4306      1.00000
      5      -0.9746      1.00000
      6       1.6258      1.00000
      7       3.2089      0.74372
      8       4.2216     -0.00000
      9       5.1205     -0.00000
     10       5.6103     -0.00000
     11       7.1806     -0.00000
     12       7.5080     -0.00000
     13       8.0440     -0.00000
     14       8.5178     -0.00000
     15       9.0341      0.00000
     16       9.6362      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6378      1.00000
      2      -6.7083      1.00000
      3      -5.3221      1.00000
      4      -3.4306      1.00000
      5      -0.9746      1.00000
      6       1.6258      1.00000
      7       3.2089      0.74369
      8       4.2216     -0.00000
      9       5.1205     -0.00000
     10       5.6103     -0.00000
     11       7.1806     -0.00000
     12       7.5080     -0.00000
     13       8.0437     -0.00000
     14       8.5173     -0.00000
     15       9.0309      0.00000
     16       9.6754      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6378      1.00000
      2      -6.7083      1.00000
      3      -5.3221      1.00000
      4      -3.4306      1.00000
      5      -0.9746      1.00000
      6       1.6258      1.00000
      7       3.2089      0.74374
      8       4.2216     -0.00000
      9       5.1205     -0.00000
     10       5.6103     -0.00000
     11       7.1806     -0.00000
     12       7.5080     -0.00000
     13       8.0435     -0.00000
     14       8.5163     -0.00000
     15       9.0339      0.00000
     16       9.9221      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6460      1.00000
      2      -4.7119      1.00000
      3      -3.3238      1.00000
      4      -1.4691      1.00000
      5      -0.2223      1.00000
      6       0.4672      1.00000
      7       1.3322      1.00000
      8       2.4161      1.00000
      9       3.7923     -0.00069
     10       4.1157     -0.00000
     11       6.2511     -0.00000
     12       6.7049     -0.00000
     13       7.7276     -0.00000
     14       8.5131     -0.00000
     15       9.0555      0.00000
     16       9.7044      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6460      1.00000
      2      -4.7119      1.00000
      3      -3.3238      1.00000
      4      -1.4691      1.00000
      5      -0.2223      1.00000
      6       0.4672      1.00000
      7       1.3322      1.00000
      8       2.4161      1.00000
      9       3.7923     -0.00069
     10       4.1157     -0.00000
     11       6.2511     -0.00000
     12       6.7049     -0.00000
     13       7.7273     -0.00000
     14       8.4705     -0.00000
     15       9.2433      0.00000
     16       9.7288      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6460      1.00000
      2      -4.7119      1.00000
      3      -3.3238      1.00000
      4      -1.4691      1.00000
      5      -0.2223      1.00000
      6       0.4672      1.00000
      7       1.3322      1.00000
      8       2.4161      1.00000
      9       3.7923     -0.00069
     10       4.1157     -0.00000
     11       6.2511     -0.00000
     12       6.7049     -0.00000
     13       7.7381     -0.00000
     14       8.4581     -0.00000
     15       8.9305      0.00000
     16       9.5129      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6460      1.00000
      2      -4.7119      1.00000
      3      -3.3238      1.00000
      4      -1.4691      1.00000
      5      -0.2223      1.00000
      6       0.4672      1.00000
      7       1.3322      1.00000
      8       2.4161      1.00000
      9       3.7923     -0.00069
     10       4.1157     -0.00000
     11       6.2511     -0.00000
     12       6.7049     -0.00000
     13       7.7312     -0.00000
     14       8.5092     -0.00000
     15       8.9291      0.00000
     16       9.6452      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6460      1.00000
      2      -4.7119      1.00000
      3      -3.3238      1.00000
      4      -1.4691      1.00000
      5      -0.2223      1.00000
      6       0.4672      1.00000
      7       1.3322      1.00000
      8       2.4161      1.00000
      9       3.7923     -0.00069
     10       4.1157     -0.00000
     11       6.2511     -0.00000
     12       6.7049     -0.00000
     13       7.7271     -0.00000
     14       8.6114     -0.00000
     15       9.3009      0.00000
     16       9.6499      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6460      1.00000
      2      -4.7119      1.00000
      3      -3.3238      1.00000
      4      -1.4691      1.00000
      5      -0.2223      1.00000
      6       0.4672      1.00000
      7       1.3322      1.00000
      8       2.4161      1.00000
      9       3.7923     -0.00069
     10       4.1157     -0.00000
     11       6.2511     -0.00000
     12       6.7049     -0.00000
     13       7.7300     -0.00000
     14       8.4587     -0.00000
     15       8.9357      0.00000
     16       9.4524      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1673      1.00000
      2      -3.1382      1.00000
      3      -2.2347      1.00000
      4      -2.2197      1.00000
      5      -1.0834      1.00000
      6      -0.6859      1.00000
      7       0.8461      1.00000
      8       1.6044      1.00000
      9       3.5851     -0.02417
     10       3.7310     -0.00265
     11       5.8352     -0.00000
     12       6.2180     -0.00000
     13       7.4001     -0.00000
     14       8.1758     -0.00000
     15       9.0112      0.00000
     16       9.3929      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1673      1.00000
      2      -3.1382      1.00000
      3      -2.2347      1.00000
      4      -2.2197      1.00000
      5      -1.0834      1.00000
      6      -0.6859      1.00000
      7       0.8461      1.00000
      8       1.6044      1.00000
      9       3.5851     -0.02417
     10       3.7310     -0.00265
     11       5.8352     -0.00000
     12       6.2180     -0.00000
     13       7.4001     -0.00000
     14       8.1755     -0.00000
     15       8.9971      0.00000
     16       9.2868      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1673      1.00000
      2      -3.1382      1.00000
      3      -2.2347      1.00000
      4      -2.2197      1.00000
      5      -1.0834      1.00000
      6      -0.6859      1.00000
      7       0.8461      1.00000
      8       1.6044      1.00000
      9       3.5851     -0.02417
     10       3.7310     -0.00265
     11       5.8352     -0.00000
     12       6.2180     -0.00000
     13       7.4001     -0.00000
     14       8.1753     -0.00000
     15       8.9981      0.00000
     16       9.3006      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8862      1.00000
      2      -6.9576      1.00000
      3      -5.5724      1.00000
      4      -3.6805      1.00000
      5      -1.2179      1.00000
      6       1.4356      1.00000
      7       4.3249     -0.00000
      8       5.4887     -0.00000
      9       5.8751     -0.00000
     10       6.4944     -0.00000
     11       6.7891     -0.00000
     12       7.3091     -0.00000
     13       7.7825     -0.00000
     14       7.8917     -0.00000
     15       8.0241     -0.00000
     16       9.5060      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8862      1.00000
      2      -6.9576      1.00000
      3      -5.5724      1.00000
      4      -3.6805      1.00000
      5      -1.2179      1.00000
      6       1.4356      1.00000
      7       4.3249     -0.00000
      8       5.4887     -0.00000
      9       5.8751     -0.00000
     10       6.4944     -0.00000
     11       6.7890     -0.00000
     12       7.3091     -0.00000
     13       7.7831     -0.00000
     14       7.8914     -0.00000
     15       8.0240     -0.00000
     16       9.6993      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8862      1.00000
      2      -6.9576      1.00000
      3      -5.5724      1.00000
      4      -3.6805      1.00000
      5      -1.2179      1.00000
      6       1.4356      1.00000
      7       4.3249     -0.00000
      8       5.4888     -0.00000
      9       5.8751     -0.00000
     10       6.4944     -0.00000
     11       6.7891     -0.00000
     12       7.3091     -0.00000
     13       7.7835     -0.00000
     14       7.8920     -0.00000
     15       8.0242     -0.00000
     16       9.5385      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1437      1.00000
      2      -5.2115      1.00000
      3      -3.8214      1.00000
      4      -1.9438      1.00000
      5       0.4314      1.00000
      6       1.9468      1.00000
      7       2.7819      1.00152
      8       3.5216     -0.03528
      9       4.4404     -0.00000
     10       4.6349     -0.00000
     11       5.4967     -0.00000
     12       6.0798     -0.00000
     13       6.6368     -0.00000
     14       7.1785     -0.00000
     15       8.6775     -0.00000
     16       9.0613      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1437      1.00000
      2      -5.2115      1.00000
      3      -3.8214      1.00000
      4      -1.9438      1.00000
      5       0.4314      1.00000
      6       1.9468      1.00000
      7       2.7819      1.00152
      8       3.5216     -0.03528
      9       4.4404     -0.00000
     10       4.6349     -0.00000
     11       5.4967     -0.00000
     12       6.0798     -0.00000
     13       6.6370     -0.00000
     14       7.1682     -0.00000
     15       8.5657     -0.00000
     16       8.9181      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1437      1.00000
      2      -5.2115      1.00000
      3      -3.8214      1.00000
      4      -1.9438      1.00000
      5       0.4314      1.00000
      6       1.9468      1.00000
      7       2.7819      1.00152
      8       3.5216     -0.03529
      9       4.4404     -0.00000
     10       4.6349     -0.00000
     11       5.4967     -0.00000
     12       6.0798     -0.00000
     13       6.6369     -0.00000
     14       7.1683     -0.00000
     15       8.5066     -0.00000
     16       8.8302      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1437      1.00000
      2      -5.2115      1.00000
      3      -3.8214      1.00000
      4      -1.9438      1.00000
      5       0.4314      1.00000
      6       1.9468      1.00000
      7       2.7819      1.00152
      8       3.5216     -0.03528
      9       4.4404     -0.00000
     10       4.6349     -0.00000
     11       5.4967     -0.00000
     12       6.0798     -0.00000
     13       6.6365     -0.00000
     14       7.1722     -0.00000
     15       8.5606     -0.00000
     16       8.8987      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1437      1.00000
      2      -5.2115      1.00000
      3      -3.8214      1.00000
      4      -1.9438      1.00000
      5       0.4314      1.00000
      6       1.9468      1.00000
      7       2.7819      1.00152
      8       3.5216     -0.03529
      9       4.4404     -0.00000
     10       4.6349     -0.00000
     11       5.4967     -0.00000
     12       6.0798     -0.00000
     13       6.6368     -0.00000
     14       7.1696     -0.00000
     15       8.4871     -0.00000
     16       9.0690      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1437      1.00000
      2      -5.2115      1.00000
      3      -3.8214      1.00000
      4      -1.9438      1.00000
      5       0.4314      1.00000
      6       1.9468      1.00000
      7       2.7819      1.00152
      8       3.5216     -0.03528
      9       4.4404     -0.00000
     10       4.6349     -0.00000
     11       5.4967     -0.00000
     12       6.0798     -0.00000
     13       6.6366     -0.00000
     14       7.1685     -0.00000
     15       8.7163      0.00000
     16       9.2042      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8968      1.00000
      2      -2.9669      1.00000
      3      -1.5976      1.00000
      4      -1.1645      1.00000
      5      -0.3374      1.00000
      6       0.2003      1.00000
      7       1.3129      1.00000
      8       2.8107      1.00274
      9       3.1901      0.80872
     10       4.1156     -0.00000
     11       4.8209     -0.00000
     12       5.6178     -0.00000
     13       5.8869     -0.00000
     14       6.7826     -0.00000
     15       7.9425     -0.00000
     16       8.3418     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8968      1.00000
      2      -2.9669      1.00000
      3      -1.5976      1.00000
      4      -1.1645      1.00000
      5      -0.3374      1.00000
      6       0.2003      1.00000
      7       1.3129      1.00000
      8       2.8107      1.00274
      9       3.1901      0.80870
     10       4.1156     -0.00000
     11       4.8209     -0.00000
     12       5.6178     -0.00000
     13       5.8869     -0.00000
     14       6.7824     -0.00000
     15       7.9548     -0.00000
     16       8.3684     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8968      1.00000
      2      -2.9669      1.00000
      3      -1.5976      1.00000
      4      -1.1645      1.00000
      5      -0.3374      1.00000
      6       0.2003      1.00000
      7       1.3129      1.00000
      8       2.8107      1.00274
      9       3.1901      0.80877
     10       4.1156     -0.00000
     11       4.8209     -0.00000
     12       5.6178     -0.00000
     13       5.8869     -0.00000
     14       6.7825     -0.00000
     15       7.9296     -0.00000
     16       8.4011     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8968      1.00000
      2      -2.9669      1.00000
      3      -1.5976      1.00000
      4      -1.1645      1.00000
      5      -0.3374      1.00000
      6       0.2003      1.00000
      7       1.3129      1.00000
      8       2.8107      1.00274
      9       3.1901      0.80873
     10       4.1156     -0.00000
     11       4.8209     -0.00000
     12       5.6178     -0.00000
     13       5.8870     -0.00000
     14       6.7825     -0.00000
     15       7.9462     -0.00000
     16       8.3590     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8968      1.00000
      2      -2.9669      1.00000
      3      -1.5976      1.00000
      4      -1.1645      1.00000
      5      -0.3374      1.00000
      6       0.2003      1.00000
      7       1.3129      1.00000
      8       2.8107      1.00274
      9       3.1901      0.80876
     10       4.1156     -0.00000
     11       4.8209     -0.00000
     12       5.6178     -0.00000
     13       5.8869     -0.00000
     14       6.7824     -0.00000
     15       8.1108     -0.00000
     16       8.2956     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8968      1.00000
      2      -2.9669      1.00000
      3      -1.5976      1.00000
      4      -1.1645      1.00000
      5      -0.3374      1.00000
      6       0.2003      1.00000
      7       1.3129      1.00000
      8       2.8107      1.00274
      9       3.1901      0.80870
     10       4.1156     -0.00000
     11       4.8209     -0.00000
     12       5.6178     -0.00000
     13       5.8869     -0.00000
     14       6.7826     -0.00000
     15       7.9386     -0.00000
     16       8.4232     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1448      1.00000
      2      -3.2149      1.00000
      3      -1.8339      1.00000
      4      -0.0382      1.00000
      5       1.2495      1.00000
      6       1.2584      1.00000
      7       1.7501      1.00000
      8       2.1767      1.00000
      9       2.9170      1.01585
     10       3.4374      0.00086
     11       4.2035     -0.00000
     12       5.3051     -0.00000
     13       5.3758     -0.00000
     14       6.0397     -0.00000
     15       7.8686     -0.00000
     16       8.1928     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1448      1.00000
      2      -3.2149      1.00000
      3      -1.8339      1.00000
      4      -0.0382      1.00000
      5       1.2495      1.00000
      6       1.2584      1.00000
      7       1.7501      1.00000
      8       2.1767      1.00000
      9       2.9170      1.01585
     10       3.4374      0.00090
     11       4.2035     -0.00000
     12       5.3051     -0.00000
     13       5.3758     -0.00000
     14       6.0396     -0.00000
     15       7.8988     -0.00000
     16       7.9512     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1448      1.00000
      2      -3.2149      1.00000
      3      -1.8339      1.00000
      4      -0.0382      1.00000
      5       1.2495      1.00000
      6       1.2585      1.00000
      7       1.7501      1.00000
      8       2.1767      1.00000
      9       2.9170      1.01585
     10       3.4374      0.00089
     11       4.2035     -0.00000
     12       5.3051     -0.00000
     13       5.3758     -0.00000
     14       6.0396     -0.00000
     15       7.8982     -0.00000
     16       7.9907     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6670      1.00000
      2      -1.6355      1.00000
      3      -0.7583      1.00000
      4      -0.7335      1.00000
      5       0.3661      1.00000
      6       0.7401      1.00000
      7       1.0474      1.00000
      8       1.7793      1.00000
      9       2.3361      1.00000
     10       2.5991      1.00001
     11       3.9181     -0.00002
     12       5.2069     -0.00000
     13       5.4226     -0.00000
     14       5.6196     -0.00000
     15       7.3057     -0.00000
     16       7.6344     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6670      1.00000
      2      -1.6355      1.00000
      3      -0.7583      1.00000
      4      -0.7335      1.00000
      5       0.3661      1.00000
      6       0.7401      1.00000
      7       1.0474      1.00000
      8       1.7793      1.00000
      9       2.3361      1.00000
     10       2.5991      1.00001
     11       3.9181     -0.00002
     12       5.2069     -0.00000
     13       5.4225     -0.00000
     14       5.6196     -0.00000
     15       7.3230     -0.00000
     16       7.7024     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6670      1.00000
      2      -1.6355      1.00000
      3      -0.7583      1.00000
      4      -0.7335      1.00000
      5       0.3661      1.00000
      6       0.7401      1.00000
      7       1.0474      1.00000
      8       1.7793      1.00000
      9       2.3361      1.00000
     10       2.5991      1.00001
     11       3.9181     -0.00002
     12       5.2069     -0.00000
     13       5.4226     -0.00000
     14       5.6196     -0.00000
     15       7.3052     -0.00000
     16       7.6713     -0.00000
 Fermi energy:         3.2702398125

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8624      1.00000
      2      -9.9412      1.00000
      3      -8.5709      1.00000
      4      -6.6914      1.00000
      5      -4.2567      1.00000
      6      -1.5056      1.00000
      7       1.7417      1.00000
      8       4.6720     -0.00000
      9       5.3585     -0.00000
     10       7.9109     -0.00000
     11       8.0025     -0.00000
     12      11.8882      0.00000
     13      12.2026      0.00000
     14      16.1034      0.00000
     15      16.2498      0.00000
     16      16.6672      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6147      1.00000
      2      -9.6929      1.00000
      3      -8.3213      1.00000
      4      -6.4399      1.00000
      5      -3.9999      1.00000
      6      -1.2547      1.00000
      7       1.9961      1.00000
      8       4.8899     -0.00000
      9       5.5662     -0.00000
     10       8.1104     -0.00000
     11       8.1982     -0.00000
     12      12.0269      0.00000
     13      12.3054      0.00000
     14      12.8434      0.00000
     15      13.6055      0.00000
     16      14.4168      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6147      1.00000
      2      -9.6929      1.00000
      3      -8.3213      1.00000
      4      -6.4399      1.00000
      5      -3.9999      1.00000
      6      -1.2547      1.00000
      7       1.9961      1.00000
      8       4.8899     -0.00000
      9       5.5662     -0.00000
     10       8.1104     -0.00000
     11       8.1982     -0.00000
     12      12.0269      0.00000
     13      12.3053      0.00000
     14      12.8433      0.00000
     15      13.6040      0.00000
     16      14.3771      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6147      1.00000
      2      -9.6929      1.00000
      3      -8.3213      1.00000
      4      -6.4399      1.00000
      5      -3.9999      1.00000
      6      -1.2547      1.00000
      7       1.9961      1.00000
      8       4.8899     -0.00000
      9       5.5662     -0.00000
     10       8.1104     -0.00000
     11       8.1982     -0.00000
     12      12.0270      0.00000
     13      12.3051      0.00000
     14      12.8432      0.00000
     15      13.6053      0.00000
     16      14.3787      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8713      1.00000
      2      -8.9477      1.00000
      3      -7.5723      1.00000
      4      -5.6860      1.00000
      5      -3.2326      1.00000
      6      -0.5054      1.00000
      7       2.7326      1.00047
      8       5.5145     -0.00000
      9       6.1802     -0.00000
     10       8.3984     -0.00000
     11       8.7458      0.00000
     12       9.2858      0.00000
     13       9.7352      0.00000
     14      10.8087      0.00000
     15      12.3215      0.00000
     16      12.7286      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8713      1.00000
      2      -8.9477      1.00000
      3      -7.5723      1.00000
      4      -5.6860      1.00000
      5      -3.2326      1.00000
      6      -0.5054      1.00000
      7       2.7326      1.00047
      8       5.5145     -0.00000
      9       6.1802     -0.00000
     10       8.3984     -0.00000
     11       8.7458      0.00000
     12       9.2858      0.00000
     13       9.7352      0.00000
     14      10.8087      0.00000
     15      12.3273      0.00000
     16      12.6351      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8713      1.00000
      2      -8.9477      1.00000
      3      -7.5723      1.00000
      4      -5.6860      1.00000
      5      -3.2326      1.00000
      6      -0.5054      1.00000
      7       2.7326      1.00047
      8       5.5145     -0.00000
      9       6.1802     -0.00000
     10       8.3984     -0.00000
     11       8.7458      0.00000
     12       9.2858      0.00000
     13       9.7352      0.00000
     14      10.8087      0.00000
     15      12.3248      0.00000
     16      12.6321      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6314      1.00000
      2      -7.7045      1.00000
      3      -6.3227      1.00000
      4      -4.4311      1.00000
      5      -1.9662      1.00000
      6       0.7177      1.00000
      7       3.7466     -0.00194
      8       5.0373     -0.00000
      9       5.9648     -0.00000
     10       6.7189     -0.00000
     11       7.1832     -0.00000
     12       7.3318     -0.00000
     13       8.8231      0.00000
     14       9.7195      0.00000
     15       9.9631      0.00000
     16      10.8778      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6314      1.00000
      2      -7.7045      1.00000
      3      -6.3227      1.00000
      4      -4.4311      1.00000
      5      -1.9662      1.00000
      6       0.7177      1.00000
      7       3.7466     -0.00194
      8       5.0373     -0.00000
      9       5.9648     -0.00000
     10       6.7189     -0.00000
     11       7.1832     -0.00000
     12       7.3318     -0.00000
     13       8.8231      0.00000
     14       9.7197      0.00000
     15       9.9638      0.00000
     16      10.8686      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6314      1.00000
      2      -7.7045      1.00000
      3      -6.3227      1.00000
      4      -4.4311      1.00000
      5      -1.9662      1.00000
      6       0.7177      1.00000
      7       3.7466     -0.00194
      8       5.0373     -0.00000
      9       5.9648     -0.00000
     10       6.7189     -0.00000
     11       7.1832     -0.00000
     12       7.3318     -0.00000
     13       8.8231      0.00000
     14       9.7202      0.00000
     15       9.9636      0.00000
     16      10.8697      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8920      1.00000
      2      -5.9600      1.00000
      3      -4.5716      1.00000
      4      -2.6851      1.00000
      5      -0.2830      1.00000
      6       1.2206      1.00000
      7       2.1031      1.00000
      8       2.8657      1.00748
      9       3.7771     -0.00098
     10       5.4833     -0.00000
     11       5.7044     -0.00000
     12       7.7209     -0.00000
     13       8.1997     -0.00000
     14       8.6845     -0.00000
     15       9.9679      0.00000
     16      10.9484      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8920      1.00000
      2      -5.9600      1.00000
      3      -4.5716      1.00000
      4      -2.6851      1.00000
      5      -0.2830      1.00000
      6       1.2206      1.00000
      7       2.1031      1.00000
      8       2.8657      1.00748
      9       3.7771     -0.00098
     10       5.4833     -0.00000
     11       5.7044     -0.00000
     12       7.7209     -0.00000
     13       8.1997     -0.00000
     14       8.6842     -0.00000
     15       9.9694      0.00000
     16      10.9683      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8920      1.00000
      2      -5.9600      1.00000
      3      -4.5716      1.00000
      4      -2.6851      1.00000
      5      -0.2830      1.00000
      6       1.2206      1.00000
      7       2.1031      1.00000
      8       2.8657      1.00748
      9       3.7771     -0.00098
     10       5.4833     -0.00000
     11       5.7044     -0.00000
     12       7.7209     -0.00000
     13       8.1999     -0.00000
     14       8.6846     -0.00000
     15       9.9689      0.00000
     16      10.9591      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6492      1.00000
      2      -3.7145      1.00000
      3      -2.3398      1.00000
      4      -1.9158      1.00000
      5      -1.0700      1.00000
      6      -0.5166      1.00000
      7       0.5866      1.00000
      8       2.1867      1.00000
      9       2.5992      1.00001
     10       4.6579     -0.00000
     11       4.8765     -0.00000
     12       7.1639     -0.00000
     13       7.6268     -0.00000
     14       9.7816      0.00000
     15      10.0162      0.00000
     16      10.5096      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6492      1.00000
      2      -3.7145      1.00000
      3      -2.3398      1.00000
      4      -1.9158      1.00000
      5      -1.0700      1.00000
      6      -0.5166      1.00000
      7       0.5866      1.00000
      8       2.1867      1.00000
      9       2.5992      1.00001
     10       4.6579     -0.00000
     11       4.8765     -0.00000
     12       7.1639     -0.00000
     13       7.6269     -0.00000
     14       9.8399      0.00000
     15      10.1602      0.00000
     16      10.4355      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6492      1.00000
      2      -3.7145      1.00000
      3      -2.3398      1.00000
      4      -1.9158      1.00000
      5      -1.0700      1.00000
      6      -0.5166      1.00000
      7       0.5866      1.00000
      8       2.1867      1.00000
      9       2.5992      1.00001
     10       4.6579     -0.00000
     11       4.8765     -0.00000
     12       7.1639     -0.00000
     13       7.6268     -0.00000
     14       9.7834      0.00000
     15       9.9951      0.00000
     16      10.5075      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1191      1.00000
      2      -9.1962      1.00000
      3      -7.8220      1.00000
      4      -5.9373      1.00000
      5      -3.4879      1.00000
      6      -0.7543      1.00000
      7       2.4924      1.00000
      8       5.3150     -0.00000
      9       5.9782     -0.00000
     10       8.4903     -0.00000
     11       8.5529     -0.00000
     12      11.0103      0.00000
     13      11.0489      0.00000
     14      11.5504      0.00000
     15      11.7579      0.00000
     16      12.5898      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1191      1.00000
      2      -9.1962      1.00000
      3      -7.8220      1.00000
      4      -5.9373      1.00000
      5      -3.4879      1.00000
      6      -0.7543      1.00000
      7       2.4924      1.00000
      8       5.3150     -0.00000
      9       5.9782     -0.00000
     10       8.4903     -0.00000
     11       8.5529     -0.00000
     12      11.0084      0.00000
     13      11.0448      0.00000
     14      11.5568      0.00000
     15      11.6873      0.00000
     16      12.5953      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1191      1.00000
      2      -9.1962      1.00000
      3      -7.8220      1.00000
      4      -5.9373      1.00000
      5      -3.4879      1.00000
      6      -0.7543      1.00000
      7       2.4924      1.00000
      8       5.3150     -0.00000
      9       5.9782     -0.00000
     10       8.4903     -0.00000
     11       8.5529     -0.00000
     12      11.0093      0.00000
     13      11.0449      0.00000
     14      11.5495      0.00000
     15      11.7435      0.00000
     16      12.5942      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1275      1.00000
      2      -8.2021      1.00000
      3      -6.8228      1.00000
      4      -4.9329      1.00000
      5      -2.4704      1.00000
      6       0.2359      1.00000
      7       3.4210      0.02342
      8       6.0058     -0.00000
      9       6.7288     -0.00000
     10       7.3101     -0.00000
     11       7.9149     -0.00000
     12       8.9751      0.00000
     13       9.1677      0.00000
     14       9.5910      0.00000
     15       9.8192      0.00000
     16      10.4032      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1275      1.00000
      2      -8.2021      1.00000
      3      -6.8228      1.00000
      4      -4.9329      1.00000
      5      -2.4704      1.00000
      6       0.2359      1.00000
      7       3.4210      0.02342
      8       6.0058     -0.00000
      9       6.7288     -0.00000
     10       7.3101     -0.00000
     11       7.9149     -0.00000
     12       8.9757      0.00000
     13       9.1706      0.00000
     14       9.5931      0.00000
     15       9.8279      0.00000
     16      10.3868      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1275      1.00000
      2      -8.2021      1.00000
      3      -6.8228      1.00000
      4      -4.9329      1.00000
      5      -2.4704      1.00000
      6       0.2359      1.00000
      7       3.4210      0.02342
      8       6.0058     -0.00000
      9       6.7288     -0.00000
     10       7.3101     -0.00000
     11       7.9149     -0.00000
     12       8.9749      0.00000
     13       9.1678      0.00000
     14       9.5918      0.00000
     15       9.8205      0.00000
     16      10.2929      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1275      1.00000
      2      -8.2021      1.00000
      3      -6.8228      1.00000
      4      -4.9329      1.00000
      5      -2.4704      1.00000
      6       0.2359      1.00000
      7       3.4210      0.02342
      8       6.0058     -0.00000
      9       6.7288     -0.00000
     10       7.3101     -0.00000
     11       7.9149     -0.00000
     12       8.9748      0.00000
     13       9.1678      0.00000
     14       9.5909      0.00000
     15       9.8205      0.00000
     16      10.2727      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1275      1.00000
      2      -8.2021      1.00000
      3      -6.8228      1.00000
      4      -4.9329      1.00000
      5      -2.4704      1.00000
      6       0.2359      1.00000
      7       3.4210      0.02342
      8       6.0058     -0.00000
      9       6.7288     -0.00000
     10       7.3101     -0.00000
     11       7.9149     -0.00000
     12       8.9746      0.00000
     13       9.1669      0.00000
     14       9.5902      0.00000
     15       9.8212      0.00000
     16      10.2618      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1275      1.00000
      2      -8.2021      1.00000
      3      -6.8228      1.00000
      4      -4.9329      1.00000
      5      -2.4704      1.00000
      6       0.2359      1.00000
      7       3.4210      0.02342
      8       6.0058     -0.00000
      9       6.7288     -0.00000
     10       7.3101     -0.00000
     11       7.9149     -0.00000
     12       8.9746      0.00000
     13       9.1670      0.00000
     14       9.5904      0.00000
     15       9.8199      0.00000
     16      10.2688      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6378      1.00000
      2      -6.7083      1.00000
      3      -5.3221      1.00000
      4      -3.4306      1.00000
      5      -0.9746      1.00000
      6       1.6258      1.00000
      7       3.2089      0.74379
      8       4.2216     -0.00000
      9       5.1205     -0.00000
     10       5.6103     -0.00000
     11       7.1806     -0.00000
     12       7.5080     -0.00000
     13       8.0439     -0.00000
     14       8.5178     -0.00000
     15       9.0312      0.00000
     16       9.6413      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6378      1.00000
      2      -6.7083      1.00000
      3      -5.3221      1.00000
      4      -3.4306      1.00000
      5      -0.9746      1.00000
      6       1.6258      1.00000
      7       3.2089      0.74381
      8       4.2216     -0.00000
      9       5.1205     -0.00000
     10       5.6103     -0.00000
     11       7.1806     -0.00000
     12       7.5080     -0.00000
     13       8.0434     -0.00000
     14       8.5176     -0.00000
     15       9.0311      0.00000
     16       9.7172      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6378      1.00000
      2      -6.7083      1.00000
      3      -5.3221      1.00000
      4      -3.4306      1.00000
      5      -0.9746      1.00000
      6       1.6258      1.00000
      7       3.2089      0.74380
      8       4.2216     -0.00000
      9       5.1205     -0.00000
     10       5.6103     -0.00000
     11       7.1806     -0.00000
     12       7.5080     -0.00000
     13       8.0435     -0.00000
     14       8.5193     -0.00000
     15       9.0315      0.00000
     16       9.6360      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6378      1.00000
      2      -6.7083      1.00000
      3      -5.3221      1.00000
      4      -3.4306      1.00000
      5      -0.9746      1.00000
      6       1.6258      1.00000
      7       3.2089      0.74378
      8       4.2216     -0.00000
      9       5.1205     -0.00000
     10       5.6103     -0.00000
     11       7.1806     -0.00000
     12       7.5080     -0.00000
     13       8.0435     -0.00000
     14       8.5147     -0.00000
     15       9.0386      0.00000
     16      10.0234      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6378      1.00000
      2      -6.7083      1.00000
      3      -5.3221      1.00000
      4      -3.4306      1.00000
      5      -0.9746      1.00000
      6       1.6258      1.00000
      7       3.2089      0.74379
      8       4.2216     -0.00000
      9       5.1205     -0.00000
     10       5.6103     -0.00000
     11       7.1806     -0.00000
     12       7.5080     -0.00000
     13       8.0436     -0.00000
     14       8.5174     -0.00000
     15       9.0331      0.00000
     16       9.6645      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6378      1.00000
      2      -6.7083      1.00000
      3      -5.3221      1.00000
      4      -3.4306      1.00000
      5      -0.9746      1.00000
      6       1.6258      1.00000
      7       3.2089      0.74381
      8       4.2216     -0.00000
      9       5.1205     -0.00000
     10       5.6103     -0.00000
     11       7.1806     -0.00000
     12       7.5080     -0.00000
     13       8.0436     -0.00000
     14       8.5206     -0.00000
     15       9.0312      0.00000
     16       9.6552      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6460      1.00000
      2      -4.7120      1.00000
      3      -3.3238      1.00000
      4      -1.4692      1.00000
      5      -0.2223      1.00000
      6       0.4672      1.00000
      7       1.3322      1.00000
      8       2.4161      1.00000
      9       3.7923     -0.00069
     10       4.1157     -0.00000
     11       6.2511     -0.00000
     12       6.7049     -0.00000
     13       7.7273     -0.00000
     14       8.5411     -0.00000
     15       9.0170      0.00000
     16       9.6682      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6460      1.00000
      2      -4.7120      1.00000
      3      -3.3238      1.00000
      4      -1.4692      1.00000
      5      -0.2223      1.00000
      6       0.4672      1.00000
      7       1.3322      1.00000
      8       2.4161      1.00000
      9       3.7922     -0.00069
     10       4.1157     -0.00000
     11       6.2511     -0.00000
     12       6.7049     -0.00000
     13       7.7284     -0.00000
     14       8.4704     -0.00000
     15       8.9708      0.00000
     16       9.7131      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6460      1.00000
      2      -4.7120      1.00000
      3      -3.3238      1.00000
      4      -1.4692      1.00000
      5      -0.2223      1.00000
      6       0.4672      1.00000
      7       1.3322      1.00000
      8       2.4161      1.00000
      9       3.7923     -0.00069
     10       4.1157     -0.00000
     11       6.2511     -0.00000
     12       6.7049     -0.00000
     13       7.7270     -0.00000
     14       8.4727     -0.00000
     15       8.9652      0.00000
     16       9.4905      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6460      1.00000
      2      -4.7120      1.00000
      3      -3.3238      1.00000
      4      -1.4692      1.00000
      5      -0.2223      1.00000
      6       0.4672      1.00000
      7       1.3322      1.00000
      8       2.4161      1.00000
      9       3.7923     -0.00069
     10       4.1157     -0.00000
     11       6.2511     -0.00000
     12       6.7049     -0.00000
     13       7.7274     -0.00000
     14       8.4571     -0.00000
     15       9.1750      0.00000
     16       9.4176      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6460      1.00000
      2      -4.7120      1.00000
      3      -3.3238      1.00000
      4      -1.4692      1.00000
      5      -0.2223      1.00000
      6       0.4672      1.00000
      7       1.3322      1.00000
      8       2.4161      1.00000
      9       3.7923     -0.00069
     10       4.1157     -0.00000
     11       6.2511     -0.00000
     12       6.7049     -0.00000
     13       7.7351     -0.00000
     14       8.4583     -0.00000
     15       8.9902      0.00000
     16       9.5874      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6460      1.00000
      2      -4.7120      1.00000
      3      -3.3238      1.00000
      4      -1.4692      1.00000
      5      -0.2223      1.00000
      6       0.4672      1.00000
      7       1.3322      1.00000
      8       2.4161      1.00000
      9       3.7922     -0.00069
     10       4.1157     -0.00000
     11       6.2511     -0.00000
     12       6.7049     -0.00000
     13       7.7273     -0.00000
     14       8.4598     -0.00000
     15       8.9371      0.00000
     16       9.6996      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1674      1.00000
      2      -3.1382      1.00000
      3      -2.2347      1.00000
      4      -2.2197      1.00000
      5      -1.0834      1.00000
      6      -0.6859      1.00000
      7       0.8460      1.00000
      8       1.6044      1.00000
      9       3.5851     -0.02417
     10       3.7310     -0.00265
     11       5.8352     -0.00000
     12       6.2180     -0.00000
     13       7.4001     -0.00000
     14       8.1757     -0.00000
     15       9.0156      0.00000
     16       9.2977      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1674      1.00000
      2      -3.1382      1.00000
      3      -2.2347      1.00000
      4      -2.2197      1.00000
      5      -1.0834      1.00000
      6      -0.6859      1.00000
      7       0.8460      1.00000
      8       1.6044      1.00000
      9       3.5851     -0.02417
     10       3.7310     -0.00265
     11       5.8352     -0.00000
     12       6.2180     -0.00000
     13       7.4001     -0.00000
     14       8.1753     -0.00000
     15       8.9969      0.00000
     16       9.2897      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1674      1.00000
      2      -3.1382      1.00000
      3      -2.2347      1.00000
      4      -2.2197      1.00000
      5      -1.0834      1.00000
      6      -0.6859      1.00000
      7       0.8460      1.00000
      8       1.6044      1.00000
      9       3.5851     -0.02417
     10       3.7310     -0.00265
     11       5.8352     -0.00000
     12       6.2180     -0.00000
     13       7.4001     -0.00000
     14       8.1753     -0.00000
     15       8.9966      0.00000
     16       9.2848      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8862      1.00000
      2      -6.9576      1.00000
      3      -5.5724      1.00000
      4      -3.6805      1.00000
      5      -1.2179      1.00000
      6       1.4356      1.00000
      7       4.3249     -0.00000
      8       5.4887     -0.00000
      9       5.8751     -0.00000
     10       6.4944     -0.00000
     11       6.7890     -0.00000
     12       7.3091     -0.00000
     13       7.7826     -0.00000
     14       7.8914     -0.00000
     15       8.0250     -0.00000
     16       9.9138      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8862      1.00000
      2      -6.9576      1.00000
      3      -5.5724      1.00000
      4      -3.6805      1.00000
      5      -1.2179      1.00000
      6       1.4356      1.00000
      7       4.3249     -0.00000
      8       5.4887     -0.00000
      9       5.8751     -0.00000
     10       6.4944     -0.00000
     11       6.7890     -0.00000
     12       7.3091     -0.00000
     13       7.7819     -0.00000
     14       7.8915     -0.00000
     15       8.0243     -0.00000
     16       9.8061      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8862      1.00000
      2      -6.9576      1.00000
      3      -5.5724      1.00000
      4      -3.6805      1.00000
      5      -1.2179      1.00000
      6       1.4356      1.00000
      7       4.3249     -0.00000
      8       5.4887     -0.00000
      9       5.8751     -0.00000
     10       6.4944     -0.00000
     11       6.7890     -0.00000
     12       7.3091     -0.00000
     13       7.7820     -0.00000
     14       7.8914     -0.00000
     15       8.0242     -0.00000
     16       9.5945      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1437      1.00000
      2      -5.2115      1.00000
      3      -3.8214      1.00000
      4      -1.9438      1.00000
      5       0.4314      1.00000
      6       1.9468      1.00000
      7       2.7819      1.00152
      8       3.5216     -0.03529
      9       4.4404     -0.00000
     10       4.6349     -0.00000
     11       5.4967     -0.00000
     12       6.0798     -0.00000
     13       6.6371     -0.00000
     14       7.1681     -0.00000
     15       8.4898     -0.00000
     16       8.8902      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1437      1.00000
      2      -5.2115      1.00000
      3      -3.8214      1.00000
      4      -1.9438      1.00000
      5       0.4314      1.00000
      6       1.9468      1.00000
      7       2.7819      1.00152
      8       3.5216     -0.03528
      9       4.4404     -0.00000
     10       4.6349     -0.00000
     11       5.4966     -0.00000
     12       6.0798     -0.00000
     13       6.6364     -0.00000
     14       7.1687     -0.00000
     15       8.6422     -0.00000
     16       9.2184      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1437      1.00000
      2      -5.2115      1.00000
      3      -3.8214      1.00000
      4      -1.9438      1.00000
      5       0.4314      1.00000
      6       1.9468      1.00000
      7       2.7819      1.00152
      8       3.5216     -0.03528
      9       4.4404     -0.00000
     10       4.6349     -0.00000
     11       5.4967     -0.00000
     12       6.0798     -0.00000
     13       6.6369     -0.00000
     14       7.1686     -0.00000
     15       8.6723     -0.00000
     16       9.1533      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1437      1.00000
      2      -5.2115      1.00000
      3      -3.8214      1.00000
      4      -1.9438      1.00000
      5       0.4314      1.00000
      6       1.9468      1.00000
      7       2.7819      1.00152
      8       3.5216     -0.03529
      9       4.4404     -0.00000
     10       4.6349     -0.00000
     11       5.4966     -0.00000
     12       6.0798     -0.00000
     13       6.6372     -0.00000
     14       7.1683     -0.00000
     15       8.4941     -0.00000
     16       8.8548      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1437      1.00000
      2      -5.2115      1.00000
      3      -3.8214      1.00000
      4      -1.9438      1.00000
      5       0.4314      1.00000
      6       1.9468      1.00000
      7       2.7819      1.00152
      8       3.5216     -0.03528
      9       4.4404     -0.00000
     10       4.6349     -0.00000
     11       5.4966     -0.00000
     12       6.0798     -0.00000
     13       6.6372     -0.00000
     14       7.1695     -0.00000
     15       8.4937     -0.00000
     16       9.0632      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1437      1.00000
      2      -5.2115      1.00000
      3      -3.8214      1.00000
      4      -1.9438      1.00000
      5       0.4314      1.00000
      6       1.9468      1.00000
      7       2.7819      1.00152
      8       3.5216     -0.03528
      9       4.4404     -0.00000
     10       4.6349     -0.00000
     11       5.4966     -0.00000
     12       6.0798     -0.00000
     13       6.6364     -0.00000
     14       7.1684     -0.00000
     15       8.8493      0.00000
     16       9.2614      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8968      1.00000
      2      -2.9669      1.00000
      3      -1.5976      1.00000
      4      -1.1646      1.00000
      5      -0.3374      1.00000
      6       0.2003      1.00000
      7       1.3129      1.00000
      8       2.8107      1.00274
      9       3.1901      0.80876
     10       4.1156     -0.00000
     11       4.8209     -0.00000
     12       5.6178     -0.00000
     13       5.8869     -0.00000
     14       6.7824     -0.00000
     15       7.9456     -0.00000
     16       8.2994     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8968      1.00000
      2      -2.9669      1.00000
      3      -1.5976      1.00000
      4      -1.1646      1.00000
      5      -0.3374      1.00000
      6       0.2003      1.00000
      7       1.3129      1.00000
      8       2.8107      1.00274
      9       3.1900      0.80883
     10       4.1156     -0.00000
     11       4.8209     -0.00000
     12       5.6178     -0.00000
     13       5.8869     -0.00000
     14       6.7827     -0.00000
     15       7.9287     -0.00000
     16       8.4022     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8968      1.00000
      2      -2.9669      1.00000
      3      -1.5976      1.00000
      4      -1.1646      1.00000
      5      -0.3374      1.00000
      6       0.2003      1.00000
      7       1.3129      1.00000
      8       2.8107      1.00274
      9       3.1901      0.80874
     10       4.1156     -0.00000
     11       4.8209     -0.00000
     12       5.6178     -0.00000
     13       5.8869     -0.00000
     14       6.7826     -0.00000
     15       7.9273     -0.00000
     16       8.3365     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8968      1.00000
      2      -2.9669      1.00000
      3      -1.5976      1.00000
      4      -1.1646      1.00000
      5      -0.3374      1.00000
      6       0.2003      1.00000
      7       1.3129      1.00000
      8       2.8107      1.00274
      9       3.1901      0.80873
     10       4.1156     -0.00000
     11       4.8209     -0.00000
     12       5.6178     -0.00000
     13       5.8869     -0.00000
     14       6.7825     -0.00000
     15       7.9303     -0.00000
     16       8.4329     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8968      1.00000
      2      -2.9669      1.00000
      3      -1.5976      1.00000
      4      -1.1646      1.00000
      5      -0.3374      1.00000
      6       0.2003      1.00000
      7       1.3129      1.00000
      8       2.8107      1.00274
      9       3.1901      0.80872
     10       4.1156     -0.00000
     11       4.8209     -0.00000
     12       5.6178     -0.00000
     13       5.8869     -0.00000
     14       6.7824     -0.00000
     15       7.9330     -0.00000
     16       8.3657     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8968      1.00000
      2      -2.9669      1.00000
      3      -1.5976      1.00000
      4      -1.1646      1.00000
      5      -0.3374      1.00000
      6       0.2003      1.00000
      7       1.3129      1.00000
      8       2.8107      1.00274
      9       3.1900      0.80883
     10       4.1156     -0.00000
     11       4.8209     -0.00000
     12       5.6178     -0.00000
     13       5.8869     -0.00000
     14       6.7824     -0.00000
     15       7.9524     -0.00000
     16       8.4105     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1448      1.00000
      2      -3.2149      1.00000
      3      -1.8339      1.00000
      4      -0.0382      1.00000
      5       1.2495      1.00000
      6       1.2584      1.00000
      7       1.7501      1.00000
      8       2.1767      1.00000
      9       2.9170      1.01584
     10       3.4374      0.00092
     11       4.2035     -0.00000
     12       5.3051     -0.00000
     13       5.3758     -0.00000
     14       6.0396     -0.00000
     15       7.8812     -0.00000
     16       8.1360     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1448      1.00000
      2      -3.2149      1.00000
      3      -1.8339      1.00000
      4      -0.0382      1.00000
      5       1.2495      1.00000
      6       1.2584      1.00000
      7       1.7501      1.00000
      8       2.1767      1.00000
      9       2.9170      1.01585
     10       3.4374      0.00090
     11       4.2035     -0.00000
     12       5.3051     -0.00000
     13       5.3758     -0.00000
     14       6.0397     -0.00000
     15       7.8551     -0.00000
     16       7.9367     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1448      1.00000
      2      -3.2149      1.00000
      3      -1.8339      1.00000
      4      -0.0382      1.00000
      5       1.2495      1.00000
      6       1.2584      1.00000
      7       1.7501      1.00000
      8       2.1767      1.00000
      9       2.9170      1.01585
     10       3.4374      0.00090
     11       4.2035     -0.00000
     12       5.3051     -0.00000
     13       5.3758     -0.00000
     14       6.0396     -0.00000
     15       7.8861     -0.00000
     16       7.9924     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6670      1.00000
      2      -1.6355      1.00000
      3      -0.7583      1.00000
      4      -0.7335      1.00000
      5       0.3661      1.00000
      6       0.7401      1.00000
      7       1.0474      1.00000
      8       1.7793      1.00000
      9       2.3361      1.00000
     10       2.5990      1.00001
     11       3.9181     -0.00002
     12       5.2069     -0.00000
     13       5.4225     -0.00000
     14       5.6196     -0.00000
     15       7.3143     -0.00000
     16       7.6828     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6670      1.00000
      2      -1.6355      1.00000
      3      -0.7583      1.00000
      4      -0.7335      1.00000
      5       0.3661      1.00000
      6       0.7401      1.00000
      7       1.0474      1.00000
      8       1.7793      1.00000
      9       2.3361      1.00000
     10       2.5990      1.00001
     11       3.9181     -0.00002
     12       5.2069     -0.00000
     13       5.4225     -0.00000
     14       5.6196     -0.00000
     15       7.3156     -0.00000
     16       7.6352     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6670      1.00000
      2      -1.6355      1.00000
      3      -0.7583      1.00000
      4      -0.7335      1.00000
      5       0.3661      1.00000
      6       0.7401      1.00000
      7       1.0474      1.00000
      8       1.7793      1.00000
      9       2.3361      1.00000
     10       2.5991      1.00001
     11       3.9181     -0.00002
     12       5.2069     -0.00000
     13       5.4226     -0.00000
     14       5.6196     -0.00000
     15       7.3068     -0.00000
     16       7.6485     -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
  8.063  13.764   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.764  23.489   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.764  23.489  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.285 -62.108   0.000  -0.064  -0.000  -0.000  -0.025   0.000
-62.108  33.173  -0.000   0.025   0.000   0.000   0.015  -0.000
  0.000  -0.000   2.118   0.000   0.000  -0.328  -0.000   0.000
 -0.064   0.025   0.000   1.655   0.000  -0.000  -0.255   0.000
 -0.000   0.000   0.000   0.000   2.118   0.000  -0.000  -0.328
 -0.000   0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
 -0.025   0.015  -0.000  -0.255  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000   0.000  -0.328  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time    195.7187: real time    196.4259
    FORNL :  cpu time      0.2592: real time      0.2611
    FORCOR:  cpu time      1.2533: real time      1.2564
    OFIELD:  cpu time      0.0002: real time      0.0002

 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
 -----------------------------------------------------------------------------------------------
   -.830E-05 -.161E-05 0.183E+03   0.505E-13 0.258E-13 -.182E+03   0.105E-04 0.139E-05 -.124E+01
   0.921E-05 0.319E-05 0.914E+02   -.681E-14 0.369E-16 -.915E+02   -.957E-05 -.482E-05 0.337E+00
   0.102E-04 0.835E-05 -.123E-02   -.136E-12 -.818E-13 0.592E-01   -.922E-05 -.837E-05 -.107E+00
   0.155E-04 0.116E-04 -.926E+02   0.136E-12 0.867E-13 0.926E+02   -.957E-05 -.153E-04 -.232E-01
   0.224E-04 -.118E-05 -.182E+03   -.390E-13 -.273E-13 0.181E+03   -.266E-04 0.429E-05 0.102E+01
 -----------------------------------------------------------------------------------------------
   0.506E-04 0.209E-04 0.253E-01   0.439E-14 0.346E-14 0.568E-13   -.445E-04 -.228E-04 -.142E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001      0.000000     -0.094439
      0.00000      0.00000      2.33311        -0.000001     -0.000001      0.180939
      1.42873      0.82488      4.66279        -0.000001      0.000000     -0.047941
      2.85746      1.64976      6.97293         0.000006     -0.000003     -0.040232
      0.00000      0.00000      9.34628        -0.000006      0.000004      0.001673
 -----------------------------------------------------------------------------------
    total drift:                                0.000005     -0.000003      0.011074


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88677132 eV

  energy  without entropy=      -13.88553759  energy(sigma->0) =      -13.88636008
 
 d Force = 0.1908861E-02[ 0.877E-03, 0.294E-02]  d Energy = 0.2002055E-02-0.932E-04
 d Force = 0.3112042E-01[ 0.212E-01, 0.410E-01]  d Ewald  = 0.3112601E-01-0.559E-05


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


    POTLOK:  cpu time      1.2529: real time      1.2560


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.189E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.3467
 eigenvalue spectrum of G is  3.3467


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


    WAVPRE:  cpu time      0.0039: real time      0.0513
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0580: real time      0.0581
    POTLOK:  cpu time      1.2549: real time      1.2580
    EDDIAG:  cpu time    253.7746: real time    254.7305
    CHARGE:  cpu time      0.1435: real time      0.1442
 writing wavefunctions
     LOOP+:  cpu time   4028.3784: real time   4043.9031


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


    POTLOK:  cpu time      0.4576: real time      0.4590
    SETDIJ:  cpu time      0.7965: real time      0.7982
    TRIAL :  cpu time    253.8006: real time    254.7547
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1434: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time    255.2055: real time    256.1641

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5072776E-03  (-0.1396131E-02)
 number of electron      15.0000000 magnetization      -0.0000099
 augmentation part       -0.0011593 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.73004265
  -Hartree energ DENC   =      -705.43288208
  -exchange      EXHF   =        33.32361217
  -V(xc)+E(xc)   XCENC  =       -83.53535265
  PAW double counting   =    101636.49644267  -101535.54294962
  entropy T*S    EENTRO =        -0.00089436
  eigenvalues    EBANDS =       -34.50567729
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88625808 eV

  energy without entropy =      -13.88536372  energy(sigma->0) =      -13.88595996
  exchange ACFDT corr.  =        -0.00332424  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.7973: real time      0.7990
    TRIAL :  cpu time    254.0364: real time    254.9925
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1442: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time    255.4379: real time    256.3979

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5371817E-04  (-0.1291005E-02)
 number of electron      15.0000000 magnetization      -0.0000097
 augmentation part       -0.0011569 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.73004265
  -Hartree energ DENC   =      -705.35360132
  -exchange      EXHF   =        33.32301178
  -V(xc)+E(xc)   XCENC  =       -83.53557716
  PAW double counting   =    101636.93547155  -101535.98193968
  entropy T*S    EENTRO =        -0.00087295
  eigenvalues    EBANDS =       -34.58420951
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88631180 eV

  energy without entropy =      -13.88543884  energy(sigma->0) =      -13.88602081
  exchange ACFDT corr.  =        -0.00333256  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4564: real time      0.4579
    SETDIJ:  cpu time      0.7950: real time      0.7967
    TRIAL :  cpu time    253.0000: real time    253.9539
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1437: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time    254.3979: real time    255.3556

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5344092E-03  (-0.1333366E-03)
 number of electron      15.0000000 magnetization      -0.0000094
 augmentation part       -0.0011568 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.73004265
  -Hartree energ DENC   =      -705.31529919
  -exchange      EXHF   =        33.32265544
  -V(xc)+E(xc)   XCENC  =       -83.53574393
  PAW double counting   =    101638.99433120  -101538.04079081
  entropy T*S    EENTRO =        -0.00086333
  eigenvalues    EBANDS =       -34.62255285
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88684621 eV

  energy without entropy =      -13.88598288  energy(sigma->0) =      -13.88655843
  exchange ACFDT corr.  =        -0.00332325  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4578: real time      0.4592
    SETDIJ:  cpu time      0.7943: real time      0.7960
    TRIAL :  cpu time    254.1003: real time    255.0503
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1439: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time    255.4991: real time    256.4529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1056304E-03  (-0.2146541E-03)
 number of electron      15.0000000 magnetization      -0.0000091
 augmentation part       -0.0011575 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.73004265
  -Hartree energ DENC   =      -705.29068788
  -exchange      EXHF   =        33.32253568
  -V(xc)+E(xc)   XCENC  =       -83.53582128
  PAW double counting   =    101641.25864661  -101540.30513275
  entropy T*S    EENTRO =        -0.00085930
  eigenvalues    EBANDS =       -34.64705578
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88695184 eV

  energy without entropy =      -13.88609253  energy(sigma->0) =      -13.88666540
  exchange ACFDT corr.  =        -0.00331755  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      0.7964: real time      0.7982
    TRIAL :  cpu time    252.9134: real time    253.8624
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1430: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time    254.3128: real time    255.2656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2709498E-04  (-0.1878977E-03)
 number of electron      15.0000000 magnetization      -0.0000087
 augmentation part       -0.0011571 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.73004265
  -Hartree energ DENC   =      -705.28641686
  -exchange      EXHF   =        33.32264457
  -V(xc)+E(xc)   XCENC  =       -83.53580604
  PAW double counting   =    101644.22112403  -101543.26763203
  entropy T*S    EENTRO =        -0.00084346
  eigenvalues    EBANDS =       -34.65146019
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88697893 eV

  energy without entropy =      -13.88613547  energy(sigma->0) =      -13.88669778
  exchange ACFDT corr.  =        -0.00331306  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4568: real time      0.4582
    SETDIJ:  cpu time      0.7952: real time      0.7970
    TRIAL :  cpu time    253.1397: real time    254.0993
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1434: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time    254.5379: real time    255.5014

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7896183E-04  (-0.2183227E-04)
 number of electron      15.0000000 magnetization      -0.0000083
 augmentation part       -0.0011557 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.73004265
  -Hartree energ DENC   =      -705.30966726
  -exchange      EXHF   =        33.32292273
  -V(xc)+E(xc)   XCENC  =       -83.53572576
  PAW double counting   =    101648.94222506  -101547.98873860
  entropy T*S    EENTRO =        -0.00083546
  eigenvalues    EBANDS =       -34.62865750
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88705789 eV

  energy without entropy =      -13.88622243  energy(sigma->0) =      -13.88677941
  exchange ACFDT corr.  =        -0.00330290  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4588
    SETDIJ:  cpu time      0.7949: real time      0.7965
    TRIAL :  cpu time    253.7431: real time    254.7169
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1428: real time      0.1436
    --------------------------------------------
      LOOP:  cpu time    255.1408: real time    256.1185

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1765692E-04  (-0.3190980E-04)
 number of electron      15.0000000 magnetization      -0.0000078
 augmentation part       -0.0011537 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.73004265
  -Hartree energ DENC   =      -705.32485276
  -exchange      EXHF   =        33.32312284
  -V(xc)+E(xc)   XCENC  =       -83.53565780
  PAW double counting   =    101654.23053961  -101553.27707622
  entropy T*S    EENTRO =        -0.00083205
  eigenvalues    EBANDS =       -34.61374266
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88707555 eV

  energy without entropy =      -13.88624350  energy(sigma->0) =      -13.88679820
  exchange ACFDT corr.  =        -0.00329669  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4566: real time      0.4581
    SETDIJ:  cpu time      0.7948: real time      0.7964
    TRIAL :  cpu time    254.3006: real time    255.2800
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1432: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time    255.6979: real time    256.6810

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5877197E-05  (-0.2899445E-04)
 number of electron      15.0000000 magnetization      -0.0000074
 augmentation part       -0.0011514 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.73004265
  -Hartree energ DENC   =      -705.32998569
  -exchange      EXHF   =        33.32321403
  -V(xc)+E(xc)   XCENC  =       -83.53562195
  PAW double counting   =    101659.32697031  -101558.37347495
  entropy T*S    EENTRO =        -0.00082543
  eigenvalues    EBANDS =       -34.60877802
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88708143 eV

  energy without entropy =      -13.88625599  energy(sigma->0) =      -13.88680628
  exchange ACFDT corr.  =        -0.00329329  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.7944: real time      0.7960
    TRIAL :  cpu time    254.4459: real time    255.4113
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1428: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time    255.8430: real time    256.8121

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1349971E-04  (-0.5478603E-05)
 number of electron      15.0000000 magnetization      -0.0000070
 augmentation part       -0.0011490 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.73004265
  -Hartree energ DENC   =      -705.33374671
  -exchange      EXHF   =        33.32324538
  -V(xc)+E(xc)   XCENC  =       -83.53561002
  PAW double counting   =    101663.98971942  -101563.03622231
  entropy T*S    EENTRO =        -0.00082187
  eigenvalues    EBANDS =       -34.60508215
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88709493 eV

  energy without entropy =      -13.88627306  energy(sigma->0) =      -13.88682097
  exchange ACFDT corr.  =        -0.00328916  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4568: real time      0.4583
    SETDIJ:  cpu time      0.7952: real time      0.7968
    TRIAL :  cpu time    253.4420: real time    254.3995
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    251.7938: real time    252.7314
    CHARGE:  cpu time      0.1423: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time    506.6330: real time    508.5318

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4654919E-05  (-0.5964821E-05)
 number of electron      15.0000000 magnetization      -0.0000065
 augmentation part       -0.0011463 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.73004265
  -Hartree energ DENC   =      -705.33093780
  -exchange      EXHF   =        33.32316635
  -V(xc)+E(xc)   XCENC  =       -83.53562022
  PAW double counting   =    101668.33343702  -101567.37991896
  entropy T*S    EENTRO =        -0.00081959
  eigenvalues    EBANDS =       -34.60787684
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88709958 eV

  energy without entropy =      -13.88627999  energy(sigma->0) =      -13.88682639
  exchange ACFDT corr.  =        -0.00328681  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0493


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7881       2 -69.6970       3 -69.7657       4 -69.7113       5 -69.8289
 
 
 
 E-fermi :   3.2692     XC(G=0):  -5.1128     alpha+bet : -8.9779

 Fermi energy:         3.2692158877

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8629      1.00000
      2      -9.9339      1.00000
      3      -8.5666      1.00000
      4      -6.6940      1.00000
      5      -4.2549      1.00000
      6      -1.5048      1.00000
      7       1.7454      1.00000
      8       4.6692     -0.00000
      9       5.3568     -0.00000
     10       7.9092     -0.00000
     11       8.0021     -0.00000
     12      11.8877      0.00000
     13      12.2019      0.00000
     14      16.0890      0.00000
     15      16.2530      0.00000
     16      16.5565      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6152      1.00000
      2      -9.6855      1.00000
      3      -8.3170      1.00000
      4      -6.4426      1.00000
      5      -3.9981      1.00000
      6      -1.2539      1.00000
      7       1.9998      1.00000
      8       4.8872     -0.00000
      9       5.5645     -0.00000
     10       8.1088     -0.00000
     11       8.1979     -0.00000
     12      12.0266      0.00000
     13      12.3039      0.00000
     14      12.8438      0.00000
     15      13.6098      0.00000
     16      14.2087      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6152      1.00000
      2      -9.6855      1.00000
      3      -8.3170      1.00000
      4      -6.4426      1.00000
      5      -3.9981      1.00000
      6      -1.2539      1.00000
      7       1.9998      1.00000
      8       4.8872     -0.00000
      9       5.5645     -0.00000
     10       8.1088     -0.00000
     11       8.1979     -0.00000
     12      12.0265      0.00000
     13      12.3039      0.00000
     14      12.8438      0.00000
     15      13.6125      0.00000
     16      14.3082      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6152      1.00000
      2      -9.6855      1.00000
      3      -8.3170      1.00000
      4      -6.4426      1.00000
      5      -3.9981      1.00000
      6      -1.2539      1.00000
      7       1.9998      1.00000
      8       4.8872     -0.00000
      9       5.5645     -0.00000
     10       8.1088     -0.00000
     11       8.1979     -0.00000
     12      12.0265      0.00000
     13      12.3039      0.00000
     14      12.8438      0.00000
     15      13.6109      0.00000
     16      14.4998      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8718      1.00000
      2      -8.9404      1.00000
      3      -7.5680      1.00000
      4      -5.6888      1.00000
      5      -3.2308      1.00000
      6      -0.5047      1.00000
      7       2.7361      1.00053
      8       5.5120     -0.00000
      9       6.1785     -0.00000
     10       8.3974     -0.00000
     11       8.7447      0.00000
     12       9.2869      0.00000
     13       9.7399      0.00000
     14      10.8131      0.00000
     15      12.3253      0.00000
     16      12.6525      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8718      1.00000
      2      -8.9404      1.00000
      3      -7.5680      1.00000
      4      -5.6888      1.00000
      5      -3.2308      1.00000
      6      -0.5047      1.00000
      7       2.7361      1.00053
      8       5.5120     -0.00000
      9       6.1785     -0.00000
     10       8.3974     -0.00000
     11       8.7447      0.00000
     12       9.2869      0.00000
     13       9.7399      0.00000
     14      10.8131      0.00000
     15      12.6043      0.00000
     16      12.7665      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8718      1.00000
      2      -8.9404      1.00000
      3      -7.5680      1.00000
      4      -5.6888      1.00000
      5      -3.2308      1.00000
      6      -0.5047      1.00000
      7       2.7361      1.00053
      8       5.5120     -0.00000
      9       6.1785     -0.00000
     10       8.3974     -0.00000
     11       8.7447      0.00000
     12       9.2869      0.00000
     13       9.7398      0.00000
     14      10.8131      0.00000
     15      12.3079      0.00000
     16      12.6343      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6319      1.00000
      2      -7.6971      1.00000
      3      -6.3184      1.00000
      4      -4.4339      1.00000
      5      -1.9646      1.00000
      6       0.7184      1.00000
      7       3.7490     -0.00182
      8       5.0375     -0.00000
      9       5.9720     -0.00000
     10       6.7167     -0.00000
     11       7.1837     -0.00000
     12       7.3331     -0.00000
     13       8.8204      0.00000
     14       9.7198      0.00000
     15       9.9638      0.00000
     16      11.3914      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6319      1.00000
      2      -7.6971      1.00000
      3      -6.3184      1.00000
      4      -4.4339      1.00000
      5      -1.9646      1.00000
      6       0.7184      1.00000
      7       3.7490     -0.00182
      8       5.0375     -0.00000
      9       5.9720     -0.00000
     10       6.7167     -0.00000
     11       7.1837     -0.00000
     12       7.3331     -0.00000
     13       8.8204      0.00000
     14       9.7186      0.00000
     15       9.9629      0.00000
     16      10.8698      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6319      1.00000
      2      -7.6971      1.00000
      3      -6.3184      1.00000
      4      -4.4339      1.00000
      5      -1.9646      1.00000
      6       0.7184      1.00000
      7       3.7490     -0.00182
      8       5.0375     -0.00000
      9       5.9720     -0.00000
     10       6.7167     -0.00000
     11       7.1837     -0.00000
     12       7.3331     -0.00000
     13       8.8204      0.00000
     14       9.7187      0.00000
     15       9.9629      0.00000
     16      10.8705      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8926      1.00000
      2      -5.9526      1.00000
      3      -4.5672      1.00000
      4      -2.6880      1.00000
      5      -0.2813      1.00000
      6       1.2201      1.00000
      7       2.1072      1.00000
      8       2.8690      1.00791
      9       3.7812     -0.00089
     10       5.4814     -0.00000
     11       5.7062     -0.00000
     12       7.7220     -0.00000
     13       8.1976     -0.00000
     14       8.6826     -0.00000
     15       9.9790      0.00000
     16      11.1210      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8926      1.00000
      2      -5.9526      1.00000
      3      -4.5672      1.00000
      4      -2.6880      1.00000
      5      -0.2813      1.00000
      6       1.2201      1.00000
      7       2.1072      1.00000
      8       2.8690      1.00790
      9       3.7812     -0.00089
     10       5.4814     -0.00000
     11       5.7062     -0.00000
     12       7.7220     -0.00000
     13       8.1977     -0.00000
     14       8.6826     -0.00000
     15      10.0569      0.00000
     16      11.0114      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8926      1.00000
      2      -5.9526      1.00000
      3      -4.5672      1.00000
      4      -2.6880      1.00000
      5      -0.2813      1.00000
      6       1.2201      1.00000
      7       2.1072      1.00000
      8       2.8690      1.00790
      9       3.7812     -0.00089
     10       5.4814     -0.00000
     11       5.7062     -0.00000
     12       7.7220     -0.00000
     13       8.1976     -0.00000
     14       8.6826     -0.00000
     15       9.9683      0.00000
     16      10.9342      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6500      1.00000
      2      -3.7069      1.00000
      3      -2.3352      1.00000
      4      -1.9167      1.00000
      5      -1.0639      1.00000
      6      -0.5167      1.00000
      7       0.5893      1.00000
      8       2.1868      1.00000
      9       2.5977      1.00001
     10       4.6598     -0.00000
     11       4.8765     -0.00000
     12       7.1643     -0.00000
     13       7.6297     -0.00000
     14       9.7832      0.00000
     15      10.0006      0.00000
     16      10.5046      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6500      1.00000
      2      -3.7069      1.00000
      3      -2.3352      1.00000
      4      -1.9167      1.00000
      5      -1.0639      1.00000
      6      -0.5167      1.00000
      7       0.5893      1.00000
      8       2.1868      1.00000
      9       2.5977      1.00001
     10       4.6598     -0.00000
     11       4.8765     -0.00000
     12       7.1643     -0.00000
     13       7.6297     -0.00000
     14       9.7794      0.00000
     15      10.0011      0.00000
     16      10.5082      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6500      1.00000
      2      -3.7069      1.00000
      3      -2.3352      1.00000
      4      -1.9167      1.00000
      5      -1.0639      1.00000
      6      -0.5167      1.00000
      7       0.5893      1.00000
      8       2.1868      1.00000
      9       2.5977      1.00001
     10       4.6598     -0.00000
     11       4.8765     -0.00000
     12       7.1643     -0.00000
     13       7.6297     -0.00000
     14       9.7800      0.00000
     15       9.9919      0.00000
     16      10.5078      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1196      1.00000
      2      -9.1888      1.00000
      3      -7.8177      1.00000
      4      -5.9400      1.00000
      5      -3.4861      1.00000
      6      -0.7536      1.00000
      7       2.4960      1.00000
      8       5.3124     -0.00000
      9       5.9765     -0.00000
     10       8.4887     -0.00000
     11       8.5525     -0.00000
     12      11.0094      0.00000
     13      11.0418      0.00000
     14      11.5458      0.00000
     15      11.7022      0.00000
     16      12.6347      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1196      1.00000
      2      -9.1888      1.00000
      3      -7.8177      1.00000
      4      -5.9400      1.00000
      5      -3.4861      1.00000
      6      -0.7536      1.00000
      7       2.4960      1.00000
      8       5.3124     -0.00000
      9       5.9765     -0.00000
     10       8.4887     -0.00000
     11       8.5525     -0.00000
     12      11.0067      0.00000
     13      11.0440      0.00000
     14      11.5499      0.00000
     15      11.7420      0.00000
     16      12.5966      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1196      1.00000
      2      -9.1888      1.00000
      3      -7.8177      1.00000
      4      -5.9400      1.00000
      5      -3.4861      1.00000
      6      -0.7536      1.00000
      7       2.4960      1.00000
      8       5.3124     -0.00000
      9       5.9765     -0.00000
     10       8.4887     -0.00000
     11       8.5525     -0.00000
     12      11.0073      0.00000
     13      11.0437      0.00000
     14      11.5519      0.00000
     15      11.7250      0.00000
     16      12.6119      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1280      1.00000
      2      -8.1947      1.00000
      3      -6.8185      1.00000
      4      -4.9357      1.00000
      5      -2.4687      1.00000
      6       0.2366      1.00000
      7       3.4242      0.01738
      8       6.0042     -0.00000
      9       6.7269     -0.00000
     10       7.3084     -0.00000
     11       7.9222     -0.00000
     12       8.9741      0.00000
     13       9.1700      0.00000
     14       9.5897      0.00000
     15       9.8215      0.00000
     16      10.2693      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1280      1.00000
      2      -8.1947      1.00000
      3      -6.8185      1.00000
      4      -4.9357      1.00000
      5      -2.4687      1.00000
      6       0.2366      1.00000
      7       3.4242      0.01738
      8       6.0042     -0.00000
      9       6.7269     -0.00000
     10       7.3084     -0.00000
     11       7.9222     -0.00000
     12       8.9741      0.00000
     13       9.1700      0.00000
     14       9.5914      0.00000
     15       9.8199      0.00000
     16      10.2705      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1280      1.00000
      2      -8.1947      1.00000
      3      -6.8185      1.00000
      4      -4.9357      1.00000
      5      -2.4687      1.00000
      6       0.2366      1.00000
      7       3.4242      0.01738
      8       6.0042     -0.00000
      9       6.7269     -0.00000
     10       7.3084     -0.00000
     11       7.9222     -0.00000
     12       8.9741      0.00000
     13       9.1700      0.00000
     14       9.5899      0.00000
     15       9.8219      0.00000
     16      10.2813      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1280      1.00000
      2      -8.1947      1.00000
      3      -6.8185      1.00000
      4      -4.9357      1.00000
      5      -2.4687      1.00000
      6       0.2366      1.00000
      7       3.4242      0.01738
      8       6.0042     -0.00000
      9       6.7269     -0.00000
     10       7.3084     -0.00000
     11       7.9222     -0.00000
     12       8.9740      0.00000
     13       9.1699      0.00000
     14       9.5902      0.00000
     15       9.8203      0.00000
     16      10.2674      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1280      1.00000
      2      -8.1947      1.00000
      3      -6.8185      1.00000
      4      -4.9357      1.00000
      5      -2.4687      1.00000
      6       0.2366      1.00000
      7       3.4242      0.01737
      8       6.0042     -0.00000
      9       6.7269     -0.00000
     10       7.3084     -0.00000
     11       7.9222     -0.00000
     12       8.9745      0.00000
     13       9.1701      0.00000
     14       9.5908      0.00000
     15       9.8199      0.00000
     16      10.2911      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1280      1.00000
      2      -8.1947      1.00000
      3      -6.8185      1.00000
      4      -4.9357      1.00000
      5      -2.4687      1.00000
      6       0.2366      1.00000
      7       3.4242      0.01738
      8       6.0042     -0.00000
      9       6.7269     -0.00000
     10       7.3084     -0.00000
     11       7.9222     -0.00000
     12       8.9741      0.00000
     13       9.1699      0.00000
     14       9.5898      0.00000
     15       9.8205      0.00000
     16      10.2688      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6385      1.00000
      2      -6.7009      1.00000
      3      -5.3177      1.00000
      4      -3.4335      1.00000
      5      -0.9729      1.00000
      6       1.6264      1.00000
      7       3.2081      0.74753
      8       4.2280     -0.00000
      9       5.1246     -0.00000
     10       5.6141     -0.00000
     11       7.1774     -0.00000
     12       7.5067     -0.00000
     13       8.0419     -0.00000
     14       8.5152     -0.00000
     15       9.0358      0.00000
     16       9.6413      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6385      1.00000
      2      -6.7009      1.00000
      3      -5.3177      1.00000
      4      -3.4335      1.00000
      5      -0.9729      1.00000
      6       1.6264      1.00000
      7       3.2081      0.74753
      8       4.2280     -0.00000
      9       5.1246     -0.00000
     10       5.6141     -0.00000
     11       7.1774     -0.00000
     12       7.5067     -0.00000
     13       8.0417     -0.00000
     14       8.5143     -0.00000
     15       9.0360      0.00000
     16       9.6376      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6385      1.00000
      2      -6.7009      1.00000
      3      -5.3177      1.00000
      4      -3.4335      1.00000
      5      -0.9729      1.00000
      6       1.6264      1.00000
      7       3.2081      0.74752
      8       4.2280     -0.00000
      9       5.1246     -0.00000
     10       5.6141     -0.00000
     11       7.1774     -0.00000
     12       7.5067     -0.00000
     13       8.0416     -0.00000
     14       8.5145     -0.00000
     15       9.0371      0.00000
     16       9.6387      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6385      1.00000
      2      -6.7009      1.00000
      3      -5.3177      1.00000
      4      -3.4335      1.00000
      5      -0.9729      1.00000
      6       1.6264      1.00000
      7       3.2081      0.74753
      8       4.2280     -0.00000
      9       5.1246     -0.00000
     10       5.6141     -0.00000
     11       7.1774     -0.00000
     12       7.5067     -0.00000
     13       8.0417     -0.00000
     14       8.5147     -0.00000
     15       9.0366      0.00000
     16       9.6380      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6385      1.00000
      2      -6.7009      1.00000
      3      -5.3177      1.00000
      4      -3.4335      1.00000
      5      -0.9729      1.00000
      6       1.6264      1.00000
      7       3.2081      0.74752
      8       4.2280     -0.00000
      9       5.1246     -0.00000
     10       5.6141     -0.00000
     11       7.1774     -0.00000
     12       7.5067     -0.00000
     13       8.0417     -0.00000
     14       8.5142     -0.00000
     15       9.0357      0.00000
     16       9.6485      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6385      1.00000
      2      -6.7009      1.00000
      3      -5.3177      1.00000
      4      -3.4335      1.00000
      5      -0.9729      1.00000
      6       1.6264      1.00000
      7       3.2081      0.74753
      8       4.2280     -0.00000
      9       5.1246     -0.00000
     10       5.6141     -0.00000
     11       7.1774     -0.00000
     12       7.5067     -0.00000
     13       8.0416     -0.00000
     14       8.5141     -0.00000
     15       9.0366      0.00000
     16       9.8269      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6467      1.00000
      2      -4.7044      1.00000
      3      -3.3193      1.00000
      4      -1.4719      1.00000
      5      -0.2236      1.00000
      6       0.4732      1.00000
      7       1.3356      1.00000
      8       2.4201      1.00000
      9       3.7928     -0.00068
     10       4.1129     -0.00000
     11       6.2519     -0.00000
     12       6.7076     -0.00000
     13       7.7281     -0.00000
     14       8.4958     -0.00000
     15       9.0123      0.00000
     16       9.6976      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6467      1.00000
      2      -4.7044      1.00000
      3      -3.3193      1.00000
      4      -1.4719      1.00000
      5      -0.2236      1.00000
      6       0.4732      1.00000
      7       1.3356      1.00000
      8       2.4201      1.00000
      9       3.7928     -0.00068
     10       4.1129     -0.00000
     11       6.2519     -0.00000
     12       6.7076     -0.00000
     13       7.7278     -0.00000
     14       8.4647     -0.00000
     15       9.2152      0.00000
     16       9.7246      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6467      1.00000
      2      -4.7044      1.00000
      3      -3.3193      1.00000
      4      -1.4719      1.00000
      5      -0.2236      1.00000
      6       0.4732      1.00000
      7       1.3356      1.00000
      8       2.4200      1.00000
      9       3.7928     -0.00068
     10       4.1129     -0.00000
     11       6.2519     -0.00000
     12       6.7076     -0.00000
     13       7.7316     -0.00000
     14       8.4593     -0.00000
     15       8.9340      0.00000
     16       9.4764      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6467      1.00000
      2      -4.7044      1.00000
      3      -3.3193      1.00000
      4      -1.4719      1.00000
      5      -0.2236      1.00000
      6       0.4732      1.00000
      7       1.3356      1.00000
      8       2.4201      1.00000
      9       3.7928     -0.00068
     10       4.1129     -0.00000
     11       6.2519     -0.00000
     12       6.7076     -0.00000
     13       7.7296     -0.00000
     14       8.4891     -0.00000
     15       8.9338      0.00000
     16       9.6301      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6467      1.00000
      2      -4.7044      1.00000
      3      -3.3193      1.00000
      4      -1.4719      1.00000
      5      -0.2236      1.00000
      6       0.4732      1.00000
      7       1.3356      1.00000
      8       2.4200      1.00000
      9       3.7928     -0.00068
     10       4.1129     -0.00000
     11       6.2519     -0.00000
     12       6.7076     -0.00000
     13       7.7278     -0.00000
     14       8.5760     -0.00000
     15       9.1655      0.00000
     16       9.6219      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6467      1.00000
      2      -4.7044      1.00000
      3      -3.3193      1.00000
      4      -1.4719      1.00000
      5      -0.2236      1.00000
      6       0.4732      1.00000
      7       1.3356      1.00000
      8       2.4201      1.00000
      9       3.7928     -0.00068
     10       4.1129     -0.00000
     11       6.2519     -0.00000
     12       6.7076     -0.00000
     13       7.7285     -0.00000
     14       8.4596     -0.00000
     15       8.9346      0.00000
     16       9.4253      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1681      1.00000
      2      -3.1393      1.00000
      3      -2.2259      1.00000
      4      -2.2134      1.00000
      5      -1.0782      1.00000
      6      -0.6822      1.00000
      7       0.8431      1.00000
      8       1.6014      1.00000
      9       3.5859     -0.02390
     10       3.7334     -0.00251
     11       5.8350     -0.00000
     12       6.2191     -0.00000
     13       7.3996     -0.00000
     14       8.1800     -0.00000
     15       9.0079      0.00000
     16       9.3609      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1681      1.00000
      2      -3.1393      1.00000
      3      -2.2259      1.00000
      4      -2.2134      1.00000
      5      -1.0782      1.00000
      6      -0.6822      1.00000
      7       0.8431      1.00000
      8       1.6014      1.00000
      9       3.5859     -0.02390
     10       3.7334     -0.00251
     11       5.8350     -0.00000
     12       6.2191     -0.00000
     13       7.3996     -0.00000
     14       8.1799     -0.00000
     15       9.0010      0.00000
     16       9.2893      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1681      1.00000
      2      -3.1393      1.00000
      3      -2.2259      1.00000
      4      -2.2134      1.00000
      5      -1.0782      1.00000
      6      -0.6822      1.00000
      7       0.8431      1.00000
      8       1.6014      1.00000
      9       3.5859     -0.02390
     10       3.7334     -0.00251
     11       5.8350     -0.00000
     12       6.2191     -0.00000
     13       7.3996     -0.00000
     14       8.1799     -0.00000
     15       9.0014      0.00000
     16       9.2997      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8868      1.00000
      2      -6.9502      1.00000
      3      -5.5680      1.00000
      4      -3.6834      1.00000
      5      -1.2162      1.00000
      6       1.4362      1.00000
      7       4.3269     -0.00000
      8       5.4881     -0.00000
      9       5.8763     -0.00000
     10       6.5004     -0.00000
     11       6.7969     -0.00000
     12       7.3091     -0.00000
     13       7.7832     -0.00000
     14       7.8902     -0.00000
     15       8.0268     -0.00000
     16       9.4855      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8868      1.00000
      2      -6.9502      1.00000
      3      -5.5680      1.00000
      4      -3.6834      1.00000
      5      -1.2162      1.00000
      6       1.4362      1.00000
      7       4.3269     -0.00000
      8       5.4881     -0.00000
      9       5.8763     -0.00000
     10       6.5004     -0.00000
     11       6.7969     -0.00000
     12       7.3091     -0.00000
     13       7.7833     -0.00000
     14       7.8901     -0.00000
     15       8.0268     -0.00000
     16       9.6273      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8868      1.00000
      2      -6.9502      1.00000
      3      -5.5680      1.00000
      4      -3.6834      1.00000
      5      -1.2162      1.00000
      6       1.4362      1.00000
      7       4.3269     -0.00000
      8       5.4881     -0.00000
      9       5.8763     -0.00000
     10       6.5004     -0.00000
     11       6.7969     -0.00000
     12       7.3091     -0.00000
     13       7.7834     -0.00000
     14       7.8904     -0.00000
     15       8.0269     -0.00000
     16       9.5057      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2040      1.00000
      3      -3.8170      1.00000
      4      -1.9467      1.00000
      5       0.4331      1.00000
      6       1.9464      1.00000
      7       2.7857      1.00164
      8       3.5252     -0.03507
      9       4.4444     -0.00000
     10       4.6347     -0.00000
     11       5.5020     -0.00000
     12       6.0793     -0.00000
     13       6.6403     -0.00000
     14       7.1745     -0.00000
     15       8.6075     -0.00000
     16       8.9701      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2040      1.00000
      3      -3.8170      1.00000
      4      -1.9467      1.00000
      5       0.4331      1.00000
      6       1.9464      1.00000
      7       2.7857      1.00164
      8       3.5252     -0.03507
      9       4.4444     -0.00000
     10       4.6347     -0.00000
     11       5.5020     -0.00000
     12       6.0793     -0.00000
     13       6.6404     -0.00000
     14       7.1704     -0.00000
     15       8.5033     -0.00000
     16       8.8859      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2040      1.00000
      3      -3.8170      1.00000
      4      -1.9467      1.00000
      5       0.4331      1.00000
      6       1.9464      1.00000
      7       2.7857      1.00164
      8       3.5252     -0.03507
      9       4.4444     -0.00000
     10       4.6347     -0.00000
     11       5.5020     -0.00000
     12       6.0793     -0.00000
     13       6.6403     -0.00000
     14       7.1705     -0.00000
     15       8.4838     -0.00000
     16       8.8284      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2040      1.00000
      3      -3.8170      1.00000
      4      -1.9467      1.00000
      5       0.4331      1.00000
      6       1.9464      1.00000
      7       2.7857      1.00164
      8       3.5252     -0.03506
      9       4.4444     -0.00000
     10       4.6347     -0.00000
     11       5.5020     -0.00000
     12       6.0793     -0.00000
     13       6.6403     -0.00000
     14       7.1720     -0.00000
     15       8.5347     -0.00000
     16       8.8749      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2040      1.00000
      3      -3.8170      1.00000
      4      -1.9467      1.00000
      5       0.4331      1.00000
      6       1.9464      1.00000
      7       2.7857      1.00164
      8       3.5252     -0.03507
      9       4.4444     -0.00000
     10       4.6347     -0.00000
     11       5.5020     -0.00000
     12       6.0793     -0.00000
     13       6.6403     -0.00000
     14       7.1708     -0.00000
     15       8.4795     -0.00000
     16       8.9882      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2040      1.00000
      3      -3.8170      1.00000
      4      -1.9467      1.00000
      5       0.4331      1.00000
      6       1.9464      1.00000
      7       2.7857      1.00164
      8       3.5252     -0.03507
      9       4.4444     -0.00000
     10       4.6347     -0.00000
     11       5.5020     -0.00000
     12       6.0793     -0.00000
     13       6.6403     -0.00000
     14       7.1706     -0.00000
     15       8.6861     -0.00000
     16       9.1854      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8976      1.00000
      2      -2.9593      1.00000
      3      -1.5930      1.00000
      4      -1.1654      1.00000
      5      -0.3313      1.00000
      6       0.2003      1.00000
      7       1.3157      1.00000
      8       2.8112      1.00279
      9       3.1889      0.81241
     10       4.1147     -0.00000
     11       4.8261     -0.00000
     12       5.6180     -0.00000
     13       5.8904     -0.00000
     14       6.7860     -0.00000
     15       7.9331     -0.00000
     16       8.3338     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8976      1.00000
      2      -2.9593      1.00000
      3      -1.5930      1.00000
      4      -1.1654      1.00000
      5      -0.3313      1.00000
      6       0.2003      1.00000
      7       1.3157      1.00000
      8       2.8112      1.00279
      9       3.1889      0.81242
     10       4.1147     -0.00000
     11       4.8261     -0.00000
     12       5.6180     -0.00000
     13       5.8904     -0.00000
     14       6.7859     -0.00000
     15       7.9405     -0.00000
     16       8.3670     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8976      1.00000
      2      -2.9593      1.00000
      3      -1.5930      1.00000
      4      -1.1654      1.00000
      5      -0.3313      1.00000
      6       0.2003      1.00000
      7       1.3157      1.00000
      8       2.8112      1.00279
      9       3.1889      0.81243
     10       4.1147     -0.00000
     11       4.8261     -0.00000
     12       5.6181     -0.00000
     13       5.8904     -0.00000
     14       6.7859     -0.00000
     15       7.9262     -0.00000
     16       8.3994     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8976      1.00000
      2      -2.9593      1.00000
      3      -1.5930      1.00000
      4      -1.1654      1.00000
      5      -0.3313      1.00000
      6       0.2003      1.00000
      7       1.3157      1.00000
      8       2.8112      1.00279
      9       3.1889      0.81241
     10       4.1147     -0.00000
     11       4.8261     -0.00000
     12       5.6180     -0.00000
     13       5.8905     -0.00000
     14       6.7859     -0.00000
     15       7.9352     -0.00000
     16       8.3546     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8976      1.00000
      2      -2.9593      1.00000
      3      -1.5930      1.00000
      4      -1.1654      1.00000
      5      -0.3313      1.00000
      6       0.2003      1.00000
      7       1.3157      1.00000
      8       2.8112      1.00279
      9       3.1889      0.81243
     10       4.1147     -0.00000
     11       4.8261     -0.00000
     12       5.6180     -0.00000
     13       5.8904     -0.00000
     14       6.7859     -0.00000
     15       8.0315     -0.00000
     16       8.2930     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8976      1.00000
      2      -2.9593      1.00000
      3      -1.5930      1.00000
      4      -1.1654      1.00000
      5      -0.3313      1.00000
      6       0.2003      1.00000
      7       1.3157      1.00000
      8       2.8112      1.00279
      9       3.1889      0.81242
     10       4.1147     -0.00000
     11       4.8261     -0.00000
     12       5.6181     -0.00000
     13       5.8904     -0.00000
     14       6.7859     -0.00000
     15       7.9319     -0.00000
     16       8.4224     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1456      1.00000
      2      -3.2073      1.00000
      3      -1.8293      1.00000
      4      -0.0406      1.00000
      5       1.2480      1.00000
      6       1.2574      1.00000
      7       1.7571      1.00000
      8       2.1825      1.00000
      9       2.9215      1.01678
     10       3.4423     -0.00487
     11       4.2063     -0.00000
     12       5.3056     -0.00000
     13       5.3732     -0.00000
     14       6.0368     -0.00000
     15       7.8704     -0.00000
     16       8.1694     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1456      1.00000
      2      -3.2073      1.00000
      3      -1.8293      1.00000
      4      -0.0406      1.00000
      5       1.2480      1.00000
      6       1.2574      1.00000
      7       1.7571      1.00000
      8       2.1825      1.00000
      9       2.9215      1.01678
     10       3.4423     -0.00486
     11       4.2063     -0.00000
     12       5.3056     -0.00000
     13       5.3732     -0.00000
     14       6.0368     -0.00000
     15       7.8948     -0.00000
     16       7.9265     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1456      1.00000
      2      -3.2073      1.00000
      3      -1.8293      1.00000
      4      -0.0406      1.00000
      5       1.2480      1.00000
      6       1.2574      1.00000
      7       1.7571      1.00000
      8       2.1825      1.00000
      9       2.9215      1.01678
     10       3.4423     -0.00486
     11       4.2063     -0.00000
     12       5.3056     -0.00000
     13       5.3732     -0.00000
     14       6.0368     -0.00000
     15       7.8977     -0.00000
     16       7.9507     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6677      1.00000
      2      -1.6364      1.00000
      3      -0.7522      1.00000
      4      -0.7246      1.00000
      5       0.3716      1.00000
      6       0.7436      1.00000
      7       1.0468      1.00000
      8       1.7845      1.00000
      9       2.3357      1.00000
     10       2.5994      1.00001
     11       3.9186     -0.00002
     12       5.2060     -0.00000
     13       5.4253     -0.00000
     14       5.6180     -0.00000
     15       7.3058     -0.00000
     16       7.6349     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6677      1.00000
      2      -1.6364      1.00000
      3      -0.7522      1.00000
      4      -0.7246      1.00000
      5       0.3716      1.00000
      6       0.7436      1.00000
      7       1.0468      1.00000
      8       1.7845      1.00000
      9       2.3357      1.00000
     10       2.5994      1.00001
     11       3.9186     -0.00002
     12       5.2060     -0.00000
     13       5.4253     -0.00000
     14       5.6180     -0.00000
     15       7.3163     -0.00000
     16       7.6992     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6677      1.00000
      2      -1.6364      1.00000
      3      -0.7522      1.00000
      4      -0.7246      1.00000
      5       0.3716      1.00000
      6       0.7436      1.00000
      7       1.0468      1.00000
      8       1.7845      1.00000
      9       2.3357      1.00000
     10       2.5994      1.00001
     11       3.9186     -0.00002
     12       5.2060     -0.00000
     13       5.4253     -0.00000
     14       5.6180     -0.00000
     15       7.3056     -0.00000
     16       7.6674     -0.00000
 Fermi energy:         3.2692158877

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8629      1.00000
      2      -9.9339      1.00000
      3      -8.5667      1.00000
      4      -6.6941      1.00000
      5      -4.2549      1.00000
      6      -1.5048      1.00000
      7       1.7454      1.00000
      8       4.6692     -0.00000
      9       5.3568     -0.00000
     10       7.9092     -0.00000
     11       8.0021     -0.00000
     12      11.8877      0.00000
     13      12.2019      0.00000
     14      16.0967      0.00000
     15      16.2172      0.00000
     16      16.5652      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6152      1.00000
      2      -9.6856      1.00000
      3      -8.3170      1.00000
      4      -6.4426      1.00000
      5      -3.9981      1.00000
      6      -1.2539      1.00000
      7       1.9998      1.00000
      8       4.8872     -0.00000
      9       5.5645     -0.00000
     10       8.1088     -0.00000
     11       8.1979     -0.00000
     12      12.0265      0.00000
     13      12.3040      0.00000
     14      12.8438      0.00000
     15      13.6104      0.00000
     16      14.4010      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6152      1.00000
      2      -9.6856      1.00000
      3      -8.3170      1.00000
      4      -6.4426      1.00000
      5      -3.9981      1.00000
      6      -1.2539      1.00000
      7       1.9998      1.00000
      8       4.8872     -0.00000
      9       5.5645     -0.00000
     10       8.1088     -0.00000
     11       8.1979     -0.00000
     12      12.0265      0.00000
     13      12.3040      0.00000
     14      12.8438      0.00000
     15      13.6095      0.00000
     16      14.3216      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6152      1.00000
      2      -9.6856      1.00000
      3      -8.3170      1.00000
      4      -6.4426      1.00000
      5      -3.9981      1.00000
      6      -1.2539      1.00000
      7       1.9998      1.00000
      8       4.8872     -0.00000
      9       5.5645     -0.00000
     10       8.1088     -0.00000
     11       8.1979     -0.00000
     12      12.0266      0.00000
     13      12.3039      0.00000
     14      12.8438      0.00000
     15      13.6101      0.00000
     16      14.3413      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8718      1.00000
      2      -8.9404      1.00000
      3      -7.5680      1.00000
      4      -5.6888      1.00000
      5      -3.2308      1.00000
      6      -0.5047      1.00000
      7       2.7361      1.00053
      8       5.5120     -0.00000
      9       6.1785     -0.00000
     10       8.3974     -0.00000
     11       8.7447      0.00000
     12       9.2869      0.00000
     13       9.7398      0.00000
     14      10.8131      0.00000
     15      12.3089      0.00000
     16      12.7128      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8718      1.00000
      2      -8.9404      1.00000
      3      -7.5680      1.00000
      4      -5.6888      1.00000
      5      -3.2308      1.00000
      6      -0.5047      1.00000
      7       2.7361      1.00053
      8       5.5120     -0.00000
      9       6.1785     -0.00000
     10       8.3974     -0.00000
     11       8.7447      0.00000
     12       9.2869      0.00000
     13       9.7398      0.00000
     14      10.8131      0.00000
     15      12.3066      0.00000
     16      12.6334      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8718      1.00000
      2      -8.9404      1.00000
      3      -7.5680      1.00000
      4      -5.6888      1.00000
      5      -3.2308      1.00000
      6      -0.5047      1.00000
      7       2.7361      1.00053
      8       5.5120     -0.00000
      9       6.1785     -0.00000
     10       8.3974     -0.00000
     11       8.7447      0.00000
     12       9.2869      0.00000
     13       9.7398      0.00000
     14      10.8131      0.00000
     15      12.3032      0.00000
     16      12.6310      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6319      1.00000
      2      -7.6971      1.00000
      3      -6.3184      1.00000
      4      -4.4339      1.00000
      5      -1.9646      1.00000
      6       0.7184      1.00000
      7       3.7490     -0.00182
      8       5.0375     -0.00000
      9       5.9720     -0.00000
     10       6.7167     -0.00000
     11       7.1837     -0.00000
     12       7.3331     -0.00000
     13       8.8204      0.00000
     14       9.7186      0.00000
     15       9.9627      0.00000
     16      10.8745      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6319      1.00000
      2      -7.6971      1.00000
      3      -6.3184      1.00000
      4      -4.4339      1.00000
      5      -1.9646      1.00000
      6       0.7184      1.00000
      7       3.7490     -0.00182
      8       5.0375     -0.00000
      9       5.9720     -0.00000
     10       6.7167     -0.00000
     11       7.1837     -0.00000
     12       7.3331     -0.00000
     13       8.8204      0.00000
     14       9.7186      0.00000
     15       9.9629      0.00000
     16      10.8697      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6319      1.00000
      2      -7.6971      1.00000
      3      -6.3184      1.00000
      4      -4.4339      1.00000
      5      -1.9646      1.00000
      6       0.7184      1.00000
      7       3.7490     -0.00182
      8       5.0375     -0.00000
      9       5.9720     -0.00000
     10       6.7167     -0.00000
     11       7.1837     -0.00000
     12       7.3331     -0.00000
     13       8.8204      0.00000
     14       9.7188      0.00000
     15       9.9628      0.00000
     16      10.8702      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8927      1.00000
      2      -5.9526      1.00000
      3      -4.5672      1.00000
      4      -2.6880      1.00000
      5      -0.2813      1.00000
      6       1.2201      1.00000
      7       2.1072      1.00000
      8       2.8690      1.00790
      9       3.7812     -0.00089
     10       5.4814     -0.00000
     11       5.7062     -0.00000
     12       7.7220     -0.00000
     13       8.1976     -0.00000
     14       8.6827     -0.00000
     15       9.9684      0.00000
     16      10.9372      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8927      1.00000
      2      -5.9526      1.00000
      3      -4.5672      1.00000
      4      -2.6880      1.00000
      5      -0.2813      1.00000
      6       1.2201      1.00000
      7       2.1072      1.00000
      8       2.8690      1.00790
      9       3.7812     -0.00089
     10       5.4814     -0.00000
     11       5.7062     -0.00000
     12       7.7220     -0.00000
     13       8.1976     -0.00000
     14       8.6826     -0.00000
     15       9.9692      0.00000
     16      10.9567      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8927      1.00000
      2      -5.9526      1.00000
      3      -4.5672      1.00000
      4      -2.6880      1.00000
      5      -0.2813      1.00000
      6       1.2201      1.00000
      7       2.1072      1.00000
      8       2.8690      1.00790
      9       3.7812     -0.00089
     10       5.4814     -0.00000
     11       5.7062     -0.00000
     12       7.7220     -0.00000
     13       8.1976     -0.00000
     14       8.6827     -0.00000
     15       9.9690      0.00000
     16      10.9536      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6500      1.00000
      2      -3.7069      1.00000
      3      -2.3352      1.00000
      4      -1.9167      1.00000
      5      -1.0639      1.00000
      6      -0.5167      1.00000
      7       0.5893      1.00000
      8       2.1868      1.00000
      9       2.5977      1.00001
     10       4.6598     -0.00000
     11       4.8765     -0.00000
     12       7.1643     -0.00000
     13       7.6297     -0.00000
     14       9.7799      0.00000
     15      10.0075      0.00000
     16      10.5066      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6500      1.00000
      2      -3.7069      1.00000
      3      -2.3352      1.00000
      4      -1.9167      1.00000
      5      -1.0639      1.00000
      6      -0.5167      1.00000
      7       0.5893      1.00000
      8       2.1868      1.00000
      9       2.5977      1.00001
     10       4.6598     -0.00000
     11       4.8765     -0.00000
     12       7.1643     -0.00000
     13       7.6297     -0.00000
     14       9.8137      0.00000
     15      10.0448      0.00000
     16      10.4780      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6500      1.00000
      2      -3.7069      1.00000
      3      -2.3352      1.00000
      4      -1.9167      1.00000
      5      -1.0639      1.00000
      6      -0.5167      1.00000
      7       0.5893      1.00000
      8       2.1868      1.00000
      9       2.5977      1.00001
     10       4.6598     -0.00000
     11       4.8765     -0.00000
     12       7.1643     -0.00000
     13       7.6297     -0.00000
     14       9.7814      0.00000
     15       9.9936      0.00000
     16      10.5056      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1196      1.00000
      2      -9.1888      1.00000
      3      -7.8177      1.00000
      4      -5.9400      1.00000
      5      -3.4861      1.00000
      6      -0.7536      1.00000
      7       2.4960      1.00000
      8       5.3124     -0.00000
      9       5.9765     -0.00000
     10       8.4887     -0.00000
     11       8.5525     -0.00000
     12      11.0074      0.00000
     13      11.0453      0.00000
     14      11.5513      0.00000
     15      11.7410      0.00000
     16      12.5853      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1196      1.00000
      2      -9.1888      1.00000
      3      -7.8177      1.00000
      4      -5.9400      1.00000
      5      -3.4861      1.00000
      6      -0.7536      1.00000
      7       2.4960      1.00000
      8       5.3124     -0.00000
      9       5.9765     -0.00000
     10       8.4887     -0.00000
     11       8.5525     -0.00000
     12      11.0065      0.00000
     13      11.0430      0.00000
     14      11.5538      0.00000
     15      11.6940      0.00000
     16      12.5931      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1196      1.00000
      2      -9.1888      1.00000
      3      -7.8177      1.00000
      4      -5.9400      1.00000
      5      -3.4861      1.00000
      6      -0.7536      1.00000
      7       2.4960      1.00000
      8       5.3124     -0.00000
      9       5.9765     -0.00000
     10       8.4887     -0.00000
     11       8.5525     -0.00000
     12      11.0069      0.00000
     13      11.0432      0.00000
     14      11.5495      0.00000
     15      11.7282      0.00000
     16      12.5829      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1280      1.00000
      2      -8.1947      1.00000
      3      -6.8185      1.00000
      4      -4.9357      1.00000
      5      -2.4687      1.00000
      6       0.2366      1.00000
      7       3.4242      0.01739
      8       6.0042     -0.00000
      9       6.7269     -0.00000
     10       7.3084     -0.00000
     11       7.9221     -0.00000
     12       8.9742      0.00000
     13       9.1703      0.00000
     14       9.5899      0.00000
     15       9.8199      0.00000
     16      10.3666      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1280      1.00000
      2      -8.1947      1.00000
      3      -6.8185      1.00000
      4      -4.9357      1.00000
      5      -2.4687      1.00000
      6       0.2366      1.00000
      7       3.4242      0.01739
      8       6.0042     -0.00000
      9       6.7269     -0.00000
     10       7.3084     -0.00000
     11       7.9221     -0.00000
     12       8.9744      0.00000
     13       9.1716      0.00000
     14       9.5905      0.00000
     15       9.8237      0.00000
     16      10.3522      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1280      1.00000
      2      -8.1947      1.00000
      3      -6.8185      1.00000
      4      -4.9357      1.00000
      5      -2.4687      1.00000
      6       0.2366      1.00000
      7       3.4242      0.01739
      8       6.0042     -0.00000
      9       6.7269     -0.00000
     10       7.3084     -0.00000
     11       7.9222     -0.00000
     12       8.9742      0.00000
     13       9.1703      0.00000
     14       9.5904      0.00000
     15       9.8204      0.00000
     16      10.2866      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1280      1.00000
      2      -8.1947      1.00000
      3      -6.8185      1.00000
      4      -4.9357      1.00000
      5      -2.4687      1.00000
      6       0.2366      1.00000
      7       3.4242      0.01739
      8       6.0042     -0.00000
      9       6.7269     -0.00000
     10       7.3084     -0.00000
     11       7.9221     -0.00000
     12       8.9741      0.00000
     13       9.1703      0.00000
     14       9.5899      0.00000
     15       9.8206      0.00000
     16      10.2726      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1280      1.00000
      2      -8.1947      1.00000
      3      -6.8185      1.00000
      4      -4.9357      1.00000
      5      -2.4687      1.00000
      6       0.2366      1.00000
      7       3.4242      0.01739
      8       6.0042     -0.00000
      9       6.7269     -0.00000
     10       7.3084     -0.00000
     11       7.9221     -0.00000
     12       8.9740      0.00000
     13       9.1699      0.00000
     14       9.5895      0.00000
     15       9.8206      0.00000
     16      10.2661      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1280      1.00000
      2      -8.1947      1.00000
      3      -6.8185      1.00000
      4      -4.9357      1.00000
      5      -2.4687      1.00000
      6       0.2366      1.00000
      7       3.4242      0.01739
      8       6.0042     -0.00000
      9       6.7269     -0.00000
     10       7.3084     -0.00000
     11       7.9221     -0.00000
     12       8.9740      0.00000
     13       9.1699      0.00000
     14       9.5896      0.00000
     15       9.8201      0.00000
     16      10.2702      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6385      1.00000
      2      -6.7009      1.00000
      3      -5.3177      1.00000
      4      -3.4335      1.00000
      5      -0.9729      1.00000
      6       1.6264      1.00000
      7       3.2081      0.74756
      8       4.2280     -0.00000
      9       5.1246     -0.00000
     10       5.6141     -0.00000
     11       7.1774     -0.00000
     12       7.5067     -0.00000
     13       8.0417     -0.00000
     14       8.5144     -0.00000
     15       9.0357      0.00000
     16       9.6413      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6385      1.00000
      2      -6.7009      1.00000
      3      -5.3177      1.00000
      4      -3.4335      1.00000
      5      -0.9729      1.00000
      6       1.6264      1.00000
      7       3.2081      0.74756
      8       4.2280     -0.00000
      9       5.1246     -0.00000
     10       5.6141     -0.00000
     11       7.1774     -0.00000
     12       7.5067     -0.00000
     13       8.0416     -0.00000
     14       8.5146     -0.00000
     15       9.0357      0.00000
     16       9.6879      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6385      1.00000
      2      -6.7009      1.00000
      3      -5.3177      1.00000
      4      -3.4335      1.00000
      5      -0.9729      1.00000
      6       1.6264      1.00000
      7       3.2081      0.74756
      8       4.2280     -0.00000
      9       5.1246     -0.00000
     10       5.6141     -0.00000
     11       7.1774     -0.00000
     12       7.5067     -0.00000
     13       8.0416     -0.00000
     14       8.5148     -0.00000
     15       9.0358      0.00000
     16       9.6382      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6385      1.00000
      2      -6.7009      1.00000
      3      -5.3177      1.00000
      4      -3.4335      1.00000
      5      -0.9729      1.00000
      6       1.6264      1.00000
      7       3.2081      0.74756
      8       4.2280     -0.00000
      9       5.1246     -0.00000
     10       5.6141     -0.00000
     11       7.1774     -0.00000
     12       7.5067     -0.00000
     13       8.0416     -0.00000
     14       8.5134     -0.00000
     15       9.0392      0.00000
     16       9.7554      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6385      1.00000
      2      -6.7009      1.00000
      3      -5.3177      1.00000
      4      -3.4335      1.00000
      5      -0.9729      1.00000
      6       1.6264      1.00000
      7       3.2081      0.74756
      8       4.2280     -0.00000
      9       5.1246     -0.00000
     10       5.6141     -0.00000
     11       7.1774     -0.00000
     12       7.5067     -0.00000
     13       8.0416     -0.00000
     14       8.5142     -0.00000
     15       9.0363      0.00000
     16       9.6485      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6385      1.00000
      2      -6.7009      1.00000
      3      -5.3177      1.00000
      4      -3.4335      1.00000
      5      -0.9729      1.00000
      6       1.6264      1.00000
      7       3.2081      0.74756
      8       4.2280     -0.00000
      9       5.1246     -0.00000
     10       5.6141     -0.00000
     11       7.1774     -0.00000
     12       7.5067     -0.00000
     13       8.0417     -0.00000
     14       8.5158     -0.00000
     15       9.0357      0.00000
     16       9.6500      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6467      1.00000
      2      -4.7044      1.00000
      3      -3.3193      1.00000
      4      -1.4719      1.00000
      5      -0.2236      1.00000
      6       0.4732      1.00000
      7       1.3356      1.00000
      8       2.4200      1.00000
      9       3.7928     -0.00068
     10       4.1129     -0.00000
     11       6.2519     -0.00000
     12       6.7076     -0.00000
     13       7.7277     -0.00000
     14       8.5028     -0.00000
     15       8.9731      0.00000
     16       9.6425      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6467      1.00000
      2      -4.7044      1.00000
      3      -3.3193      1.00000
      4      -1.4719      1.00000
      5      -0.2236      1.00000
      6       0.4732      1.00000
      7       1.3356      1.00000
      8       2.4200      1.00000
      9       3.7928     -0.00068
     10       4.1129     -0.00000
     11       6.2519     -0.00000
     12       6.7076     -0.00000
     13       7.7285     -0.00000
     14       8.4668     -0.00000
     15       8.9633      0.00000
     16       9.7065      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6467      1.00000
      2      -4.7044      1.00000
      3      -3.3193      1.00000
      4      -1.4719      1.00000
      5      -0.2236      1.00000
      6       0.4732      1.00000
      7       1.3356      1.00000
      8       2.4201      1.00000
      9       3.7928     -0.00068
     10       4.1129     -0.00000
     11       6.2519     -0.00000
     12       6.7076     -0.00000
     13       7.7277     -0.00000
     14       8.4608     -0.00000
     15       8.9440      0.00000
     16       9.4575      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6467      1.00000
      2      -4.7044      1.00000
      3      -3.3193      1.00000
      4      -1.4719      1.00000
      5      -0.2236      1.00000
      6       0.4732      1.00000
      7       1.3356      1.00000
      8       2.4200      1.00000
      9       3.7928     -0.00068
     10       4.1129     -0.00000
     11       6.2519     -0.00000
     12       6.7076     -0.00000
     13       7.7278     -0.00000
     14       8.4589     -0.00000
     15       9.0043      0.00000
     16       9.4126      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6467      1.00000
      2      -4.7044      1.00000
      3      -3.3193      1.00000
      4      -1.4719      1.00000
      5      -0.2236      1.00000
      6       0.4732      1.00000
      7       1.3356      1.00000
      8       2.4201      1.00000
      9       3.7928     -0.00068
     10       4.1129     -0.00000
     11       6.2519     -0.00000
     12       6.7076     -0.00000
     13       7.7309     -0.00000
     14       8.4589     -0.00000
     15       8.9551      0.00000
     16       9.5699      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6467      1.00000
      2      -4.7044      1.00000
      3      -3.3193      1.00000
      4      -1.4719      1.00000
      5      -0.2236      1.00000
      6       0.4732      1.00000
      7       1.3356      1.00000
      8       2.4200      1.00000
      9       3.7928     -0.00068
     10       4.1129     -0.00000
     11       6.2519     -0.00000
     12       6.7076     -0.00000
     13       7.7279     -0.00000
     14       8.4607     -0.00000
     15       8.9395      0.00000
     16       9.6931      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1681      1.00000
      2      -3.1393      1.00000
      3      -2.2259      1.00000
      4      -2.2134      1.00000
      5      -1.0782      1.00000
      6      -0.6822      1.00000
      7       0.8431      1.00000
      8       1.6014      1.00000
      9       3.5859     -0.02390
     10       3.7334     -0.00251
     11       5.8350     -0.00000
     12       6.2191     -0.00000
     13       7.3996     -0.00000
     14       8.1800     -0.00000
     15       9.0091      0.00000
     16       9.2962      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1681      1.00000
      2      -3.1393      1.00000
      3      -2.2259      1.00000
      4      -2.2134      1.00000
      5      -1.0782      1.00000
      6      -0.6822      1.00000
      7       0.8431      1.00000
      8       1.6014      1.00000
      9       3.5859     -0.02390
     10       3.7334     -0.00251
     11       5.8350     -0.00000
     12       6.2191     -0.00000
     13       7.3996     -0.00000
     14       8.1798     -0.00000
     15       9.0009      0.00000
     16       9.2916      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1681      1.00000
      2      -3.1393      1.00000
      3      -2.2259      1.00000
      4      -2.2134      1.00000
      5      -1.0782      1.00000
      6      -0.6822      1.00000
      7       0.8431      1.00000
      8       1.6014      1.00000
      9       3.5859     -0.02390
     10       3.7334     -0.00251
     11       5.8350     -0.00000
     12       6.2191     -0.00000
     13       7.3996     -0.00000
     14       8.1798     -0.00000
     15       9.0007      0.00000
     16       9.2878      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8868      1.00000
      2      -6.9502      1.00000
      3      -5.5680      1.00000
      4      -3.6834      1.00000
      5      -1.2162      1.00000
      6       1.4362      1.00000
      7       4.3269     -0.00000
      8       5.4881     -0.00000
      9       5.8763     -0.00000
     10       6.5004     -0.00000
     11       6.7969     -0.00000
     12       7.3091     -0.00000
     13       7.7832     -0.00000
     14       7.8901     -0.00000
     15       8.0272     -0.00000
     16       9.8606      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8868      1.00000
      2      -6.9502      1.00000
      3      -5.5680      1.00000
      4      -3.6834      1.00000
      5      -1.2162      1.00000
      6       1.4362      1.00000
      7       4.3269     -0.00000
      8       5.4881     -0.00000
      9       5.8763     -0.00000
     10       6.5004     -0.00000
     11       6.7969     -0.00000
     12       7.3091     -0.00000
     13       7.7829     -0.00000
     14       7.8901     -0.00000
     15       8.0269     -0.00000
     16       9.7597      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8868      1.00000
      2      -6.9502      1.00000
      3      -5.5680      1.00000
      4      -3.6834      1.00000
      5      -1.2162      1.00000
      6       1.4362      1.00000
      7       4.3269     -0.00000
      8       5.4881     -0.00000
      9       5.8763     -0.00000
     10       6.5004     -0.00000
     11       6.7969     -0.00000
     12       7.3091     -0.00000
     13       7.7830     -0.00000
     14       7.8901     -0.00000
     15       8.0269     -0.00000
     16       9.5409      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2040      1.00000
      3      -3.8170      1.00000
      4      -1.9467      1.00000
      5       0.4331      1.00000
      6       1.9464      1.00000
      7       2.7857      1.00164
      8       3.5252     -0.03507
      9       4.4444     -0.00000
     10       4.6347     -0.00000
     11       5.5020     -0.00000
     12       6.0793     -0.00000
     13       6.6404     -0.00000
     14       7.1704     -0.00000
     15       8.4758     -0.00000
     16       8.8643      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2040      1.00000
      3      -3.8170      1.00000
      4      -1.9467      1.00000
      5       0.4331      1.00000
      6       1.9464      1.00000
      7       2.7857      1.00164
      8       3.5252     -0.03507
      9       4.4444     -0.00000
     10       4.6347     -0.00000
     11       5.5020     -0.00000
     12       6.0793     -0.00000
     13       6.6403     -0.00000
     14       7.1706     -0.00000
     15       8.6098     -0.00000
     16       9.1934      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2040      1.00000
      3      -3.8170      1.00000
      4      -1.9467      1.00000
      5       0.4331      1.00000
      6       1.9464      1.00000
      7       2.7857      1.00164
      8       3.5252     -0.03507
      9       4.4444     -0.00000
     10       4.6347     -0.00000
     11       5.5020     -0.00000
     12       6.0793     -0.00000
     13       6.6403     -0.00000
     14       7.1706     -0.00000
     15       8.6158     -0.00000
     16       9.0671      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2040      1.00000
      3      -3.8170      1.00000
      4      -1.9467      1.00000
      5       0.4331      1.00000
      6       1.9464      1.00000
      7       2.7857      1.00164
      8       3.5252     -0.03507
      9       4.4444     -0.00000
     10       4.6347     -0.00000
     11       5.5020     -0.00000
     12       6.0793     -0.00000
     13       6.6405     -0.00000
     14       7.1705     -0.00000
     15       8.4771     -0.00000
     16       8.8440      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2040      1.00000
      3      -3.8170      1.00000
      4      -1.9467      1.00000
      5       0.4331      1.00000
      6       1.9464      1.00000
      7       2.7857      1.00164
      8       3.5252     -0.03507
      9       4.4444     -0.00000
     10       4.6347     -0.00000
     11       5.5020     -0.00000
     12       6.0793     -0.00000
     13       6.6405     -0.00000
     14       7.1709     -0.00000
     15       8.4817     -0.00000
     16       9.0470      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2040      1.00000
      3      -3.8170      1.00000
      4      -1.9467      1.00000
      5       0.4331      1.00000
      6       1.9464      1.00000
      7       2.7857      1.00164
      8       3.5252     -0.03507
      9       4.4444     -0.00000
     10       4.6347     -0.00000
     11       5.5020     -0.00000
     12       6.0793     -0.00000
     13       6.6403     -0.00000
     14       7.1706     -0.00000
     15       8.8251      0.00000
     16       9.2308      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8976      1.00000
      2      -2.9593      1.00000
      3      -1.5930      1.00000
      4      -1.1654      1.00000
      5      -0.3313      1.00000
      6       0.2003      1.00000
      7       1.3157      1.00000
      8       2.8112      1.00279
      9       3.1889      0.81243
     10       4.1147     -0.00000
     11       4.8261     -0.00000
     12       5.6180     -0.00000
     13       5.8904     -0.00000
     14       6.7859     -0.00000
     15       7.9332     -0.00000
     16       8.2982     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8976      1.00000
      2      -2.9593      1.00000
      3      -1.5930      1.00000
      4      -1.1654      1.00000
      5      -0.3313      1.00000
      6       0.2003      1.00000
      7       1.3157      1.00000
      8       2.8112      1.00279
      9       3.1889      0.81245
     10       4.1147     -0.00000
     11       4.8261     -0.00000
     12       5.6180     -0.00000
     13       5.8904     -0.00000
     14       6.7860     -0.00000
     15       7.9256     -0.00000
     16       8.3911     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8976      1.00000
      2      -2.9593      1.00000
      3      -1.5930      1.00000
      4      -1.1654      1.00000
      5      -0.3313      1.00000
      6       0.2003      1.00000
      7       1.3157      1.00000
      8       2.8112      1.00279
      9       3.1889      0.81243
     10       4.1147     -0.00000
     11       4.8261     -0.00000
     12       5.6180     -0.00000
     13       5.8904     -0.00000
     14       6.7860     -0.00000
     15       7.9243     -0.00000
     16       8.3294     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8976      1.00000
      2      -2.9593      1.00000
      3      -1.5930      1.00000
      4      -1.1654      1.00000
      5      -0.3313      1.00000
      6       0.2003      1.00000
      7       1.3157      1.00000
      8       2.8112      1.00279
      9       3.1889      0.81242
     10       4.1147     -0.00000
     11       4.8261     -0.00000
     12       5.6180     -0.00000
     13       5.8904     -0.00000
     14       6.7859     -0.00000
     15       7.9269     -0.00000
     16       8.4297     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8976      1.00000
      2      -2.9593      1.00000
      3      -1.5930      1.00000
      4      -1.1654      1.00000
      5      -0.3313      1.00000
      6       0.2003      1.00000
      7       1.3157      1.00000
      8       2.8112      1.00279
      9       3.1889      0.81242
     10       4.1147     -0.00000
     11       4.8261     -0.00000
     12       5.6180     -0.00000
     13       5.8904     -0.00000
     14       6.7859     -0.00000
     15       7.9279     -0.00000
     16       8.3642     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8976      1.00000
      2      -2.9593      1.00000
      3      -1.5930      1.00000
      4      -1.1654      1.00000
      5      -0.3313      1.00000
      6       0.2003      1.00000
      7       1.3157      1.00000
      8       2.8112      1.00279
      9       3.1889      0.81246
     10       4.1147     -0.00000
     11       4.8261     -0.00000
     12       5.6180     -0.00000
     13       5.8904     -0.00000
     14       6.7859     -0.00000
     15       7.9403     -0.00000
     16       8.4048     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1456      1.00000
      2      -3.2073      1.00000
      3      -1.8293      1.00000
      4      -0.0406      1.00000
      5       1.2480      1.00000
      6       1.2574      1.00000
      7       1.7571      1.00000
      8       2.1825      1.00000
      9       2.9215      1.01678
     10       3.4423     -0.00485
     11       4.2063     -0.00000
     12       5.3056     -0.00000
     13       5.3732     -0.00000
     14       6.0368     -0.00000
     15       7.8804     -0.00000
     16       8.0814     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1456      1.00000
      2      -3.2073      1.00000
      3      -1.8293      1.00000
      4      -0.0406      1.00000
      5       1.2480      1.00000
      6       1.2574      1.00000
      7       1.7571      1.00000
      8       2.1825      1.00000
      9       2.9215      1.01678
     10       3.4423     -0.00486
     11       4.2063     -0.00000
     12       5.3055     -0.00000
     13       5.3732     -0.00000
     14       6.0368     -0.00000
     15       7.8562     -0.00000
     16       7.9280     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1456      1.00000
      2      -3.2073      1.00000
      3      -1.8293      1.00000
      4      -0.0406      1.00000
      5       1.2480      1.00000
      6       1.2574      1.00000
      7       1.7571      1.00000
      8       2.1825      1.00000
      9       2.9215      1.01678
     10       3.4423     -0.00486
     11       4.2063     -0.00000
     12       5.3056     -0.00000
     13       5.3732     -0.00000
     14       6.0368     -0.00000
     15       7.8847     -0.00000
     16       7.9574     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6677      1.00000
      2      -1.6364      1.00000
      3      -0.7522      1.00000
      4      -0.7246      1.00000
      5       0.3716      1.00000
      6       0.7436      1.00000
      7       1.0468      1.00000
      8       1.7845      1.00000
      9       2.3357      1.00000
     10       2.5994      1.00001
     11       3.9186     -0.00002
     12       5.2060     -0.00000
     13       5.4253     -0.00000
     14       5.6180     -0.00000
     15       7.3111     -0.00000
     16       7.6788     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6677      1.00000
      2      -1.6364      1.00000
      3      -0.7522      1.00000
      4      -0.7246      1.00000
      5       0.3716      1.00000
      6       0.7436      1.00000
      7       1.0468      1.00000
      8       1.7845      1.00000
      9       2.3357      1.00000
     10       2.5994      1.00001
     11       3.9186     -0.00002
     12       5.2060     -0.00000
     13       5.4253     -0.00000
     14       5.6180     -0.00000
     15       7.3111     -0.00000
     16       7.6355     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6677      1.00000
      2      -1.6364      1.00000
      3      -0.7522      1.00000
      4      -0.7246      1.00000
      5       0.3716      1.00000
      6       0.7436      1.00000
      7       1.0468      1.00000
      8       1.7845      1.00000
      9       2.3357      1.00000
     10       2.5994      1.00001
     11       3.9186     -0.00002
     12       5.2060     -0.00000
     13       5.4253     -0.00000
     14       5.6180     -0.00000
     15       7.3066     -0.00000
     16       7.6474     -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
  8.063  13.763  -0.000  -0.002  -0.000  -0.000  -0.006   0.000
 13.763  23.488  -0.000  -0.003  -0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.063  13.763  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.763  23.488  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.293 -62.112   0.000  -0.067   0.000  -0.000  -0.025  -0.000
-62.112  33.175  -0.000   0.027  -0.000   0.000   0.015   0.000
  0.000  -0.000   2.118   0.000  -0.000  -0.328  -0.000   0.000
 -0.067   0.027   0.000   1.655   0.000  -0.000  -0.254   0.000
  0.000  -0.000  -0.000   0.000   2.118   0.000  -0.000  -0.328
 -0.000   0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
 -0.025   0.015  -0.000  -0.254  -0.000   0.000   0.039  -0.000
 -0.000   0.000   0.000   0.000  -0.328  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time    195.6650: real time    196.3508
    FORNL :  cpu time      0.2584: real time      0.2603
    FORCOR:  cpu time      1.2527: real time      1.2558
    OFIELD:  cpu time      0.0002: real time      0.0002

 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
 -----------------------------------------------------------------------------------------------
   0.603E-05 0.590E-05 0.183E+03   0.503E-13 0.259E-13 -.182E+03   -.489E-05 -.643E-05 -.124E+01
   -.189E-05 -.315E-05 0.914E+02   -.376E-14 0.241E-14 -.916E+02   0.594E-06 0.223E-05 0.324E+00
   0.516E-05 0.171E-05 -.114E+00   -.143E-12 -.815E-13 0.170E+00   -.425E-05 -.199E-05 -.958E-01
   0.103E-04 0.182E-04 -.928E+02   0.139E-12 0.821E-13 0.928E+02   -.695E-05 -.230E-04 0.621E-02
   0.339E-05 0.110E-04 -.182E+03   -.386E-13 -.255E-13 0.181E+03   -.430E-05 -.121E-04 0.992E+00
 -----------------------------------------------------------------------------------------------
   0.238E-04 0.357E-04 0.337E-01   0.439E-14 0.346E-14 0.284E-13   -.198E-04 -.412E-04 -.130E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000      0.000001     -0.096448
      0.00000      0.00000      2.33311        -0.000002      0.000001      0.173663
      1.42873      0.82488      4.65955         0.000000      0.000001     -0.041273
      2.85746      1.64976      6.96830         0.000003     -0.000003     -0.023145
      0.00000      0.00000      9.34756        -0.000001      0.000001     -0.012796
 -----------------------------------------------------------------------------------
    total drift:                                0.000004     -0.000007      0.021075


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88709958 eV

  energy  without entropy=      -13.88627999  energy(sigma->0) =      -13.88682639
 
 d Force = 0.2840695E-03[ 0.224E-03, 0.344E-03]  d Energy = 0.3282591E-03-0.442E-04
 d Force =-0.1971658E+00[-0.198E+00,-0.196E+00]  d Ewald  =-0.1971657E+00-0.688E-07


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


    POTLOK:  cpu time      1.2511: real time      1.2543


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.116E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.5288
 eigenvalue spectrum of G is  4.5288


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


    WAVPRE:  cpu time      0.0039: real time      0.2696
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0575: real time      0.0576
    POTLOK:  cpu time      1.2509: real time      1.2540
    EDDIAG:  cpu time    253.0466: real time    253.9898
    CHARGE:  cpu time      0.1422: real time      0.1429
 writing wavefunctions
     LOOP+:  cpu time   3256.2167: real time   3268.9154


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


    POTLOK:  cpu time      0.4569: real time      0.4583
    SETDIJ:  cpu time      0.7953: real time      0.7970
    TRIAL :  cpu time    253.4235: real time    254.3716
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1432: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time    254.8265: real time    255.7852

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1286698E-02  (-0.4490979E-02)
 number of electron      15.0000000 magnetization      -0.0000040
 augmentation part       -0.0011525 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.16633774
  -Hartree energ DENC   =      -705.87535680
  -exchange      EXHF   =        33.32431609
  -V(xc)+E(xc)   XCENC  =       -83.53537812
  PAW double counting   =    101671.82929943  -101570.87587321
  entropy T*S    EENTRO =        -0.00051034
  eigenvalues    EBANDS =       -34.50007465
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88580823 eV

  energy without entropy =      -13.88529789  energy(sigma->0) =      -13.88563812
  exchange ACFDT corr.  =        -0.00312352  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4561: real time      0.4575
    SETDIJ:  cpu time      0.7956: real time      0.7973
    TRIAL :  cpu time    252.3621: real time    253.3021
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1433: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time    253.7598: real time    254.7037

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3493594E-03  (-0.4159566E-02)
 number of electron      15.0000000 magnetization      -0.0000039
 augmentation part       -0.0011496 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.16633774
  -Hartree energ DENC   =      -705.75607394
  -exchange      EXHF   =        33.32372991
  -V(xc)+E(xc)   XCENC  =       -83.53558576
  PAW double counting   =    101671.78601571  -101570.83257301
  entropy T*S    EENTRO =        -0.00047604
  eigenvalues    EBANDS =       -34.61818344
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88545887 eV

  energy without entropy =      -13.88498283  energy(sigma->0) =      -13.88530019
  exchange ACFDT corr.  =        -0.00314326  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4590
    SETDIJ:  cpu time      0.7978: real time      0.7996
    TRIAL :  cpu time    252.9633: real time    253.9223
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1435: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time    254.3647: real time    255.3277

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1522032E-02  (-0.1763091E-03)
 number of electron      15.0000000 magnetization      -0.0000038
 augmentation part       -0.0011488 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.16633774
  -Hartree energ DENC   =      -705.75083578
  -exchange      EXHF   =        33.32372372
  -V(xc)+E(xc)   XCENC  =       -83.53563751
  PAW double counting   =    101672.65050883  -101571.69710585
  entropy T*S    EENTRO =        -0.00046512
  eigenvalues    EBANDS =       -34.62488026
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88698090 eV

  energy without entropy =      -13.88651578  energy(sigma->0) =      -13.88682586
  exchange ACFDT corr.  =        -0.00312722  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4587
    SETDIJ:  cpu time      0.7997: real time      0.8014
    TRIAL :  cpu time    253.2815: real time    254.2299
    CORREC:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.1438: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time    254.6849: real time    255.6372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1482641E-03  (-0.6400156E-03)
 number of electron      15.0000000 magnetization      -0.0000036
 augmentation part       -0.0011487 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.16633774
  -Hartree energ DENC   =      -705.75104785
  -exchange      EXHF   =        33.32376101
  -V(xc)+E(xc)   XCENC  =       -83.53565579
  PAW double counting   =    101673.17158727  -101572.21818336
  entropy T*S    EENTRO =        -0.00046977
  eigenvalues    EBANDS =       -34.62484733
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88712917 eV

  energy without entropy =      -13.88665940  energy(sigma->0) =      -13.88697258
  exchange ACFDT corr.  =        -0.00312145  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4578: real time      0.4593
    SETDIJ:  cpu time      0.7968: real time      0.7986
    TRIAL :  cpu time    253.1721: real time    254.1312
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1432: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time    254.5727: real time    255.5357

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2248610E-04  (-0.6003243E-03)
 number of electron      15.0000000 magnetization      -0.0000034
 augmentation part       -0.0011474 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.16633774
  -Hartree energ DENC   =      -705.74431746
  -exchange      EXHF   =        33.32382157
  -V(xc)+E(xc)   XCENC  =       -83.53564670
  PAW double counting   =    101674.16330878  -101573.20987930
  entropy T*S    EENTRO =        -0.00045127
  eigenvalues    EBANDS =       -34.63164579
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88710668 eV

  energy without entropy =      -13.88665541  energy(sigma->0) =      -13.88695626
  exchange ACFDT corr.  =        -0.00312102  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4590
    SETDIJ:  cpu time      0.7966: real time      0.7983
    TRIAL :  cpu time    253.8456: real time    254.7978
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1431: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time    255.2455: real time    256.2016

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2220949E-03  (-0.3183225E-04)
 number of electron      15.0000000 magnetization      -0.0000032
 augmentation part       -0.0011459 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.16633774
  -Hartree energ DENC   =      -705.76393841
  -exchange      EXHF   =        33.32405504
  -V(xc)+E(xc)   XCENC  =       -83.53558395
  PAW double counting   =    101676.70558871  -101575.75219932
  entropy T*S    EENTRO =        -0.00044703
  eigenvalues    EBANDS =       -34.61252156
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88732878 eV

  energy without entropy =      -13.88688175  energy(sigma->0) =      -13.88717977
  exchange ACFDT corr.  =        -0.00311057  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4568: real time      0.4582
    SETDIJ:  cpu time      0.7954: real time      0.7972
    TRIAL :  cpu time    254.5353: real time    255.4968
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1430: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time    255.9334: real time    256.8988

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2697371E-04  (-0.9168479E-04)
 number of electron      15.0000000 magnetization      -0.0000029
 augmentation part       -0.0011441 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.16633774
  -Hartree energ DENC   =      -705.76600976
  -exchange      EXHF   =        33.32417070
  -V(xc)+E(xc)   XCENC  =       -83.53554588
  PAW double counting   =    101679.56350599  -101578.61010902
  entropy T*S    EENTRO =        -0.00044792
  eigenvalues    EBANDS =       -34.61064274
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88735575 eV

  energy without entropy =      -13.88690783  energy(sigma->0) =      -13.88720644
  exchange ACFDT corr.  =        -0.00310652  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4574: real time      0.4589
    SETDIJ:  cpu time      0.7949: real time      0.7967
    TRIAL :  cpu time    254.2577: real time    255.2186
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1429: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time    255.6557: real time    256.6204

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1112233E-06  (-0.8828690E-04)
 number of electron      15.0000000 magnetization      -0.0000027
 augmentation part       -0.0011417 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.16633774
  -Hartree energ DENC   =      -705.76457379
  -exchange      EXHF   =        33.32421338
  -V(xc)+E(xc)   XCENC  =       -83.53552615
  PAW double counting   =    101682.70222531  -101581.74878927
  entropy T*S    EENTRO =        -0.00043869
  eigenvalues    EBANDS =       -34.61217918
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88735564 eV

  energy without entropy =      -13.88691694  energy(sigma->0) =      -13.88720941
  exchange ACFDT corr.  =        -0.00310530  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4565: real time      0.4579
    SETDIJ:  cpu time      0.7977: real time      0.7993
    TRIAL :  cpu time    254.7702: real time    255.7026
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1429: real time      0.1436
    --------------------------------------------
      LOOP:  cpu time    256.1698: real time    257.1059

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3452475E-04  (-0.7734120E-05)
 number of electron      15.0000000 magnetization      -0.0000024
 augmentation part       -0.0011395 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.16633774
  -Hartree energ DENC   =      -705.77536288
  -exchange      EXHF   =        33.32427915
  -V(xc)+E(xc)   XCENC  =       -83.53550458
  PAW double counting   =    101686.17221342  -101585.21875057
  entropy T*S    EENTRO =        -0.00043543
  eigenvalues    EBANDS =       -34.60154799
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88739016 eV

  energy without entropy =      -13.88695473  energy(sigma->0) =      -13.88724502
  exchange ACFDT corr.  =        -0.00310034  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4580: real time      0.4595
    SETDIJ:  cpu time      0.7955: real time      0.7972
    TRIAL :  cpu time    254.0700: real time    254.9971
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1434: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time    255.4696: real time    256.4005

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6694224E-05  (-0.1455729E-04)
 number of electron      15.0000000 magnetization      -0.0000021
 augmentation part       -0.0011372 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.16633774
  -Hartree energ DENC   =      -705.77532143
  -exchange      EXHF   =        33.32427234
  -V(xc)+E(xc)   XCENC  =       -83.53550651
  PAW double counting   =    101689.44523180  -101588.49178266
  entropy T*S    EENTRO =        -0.00043521
  eigenvalues    EBANDS =       -34.60157695
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88739686 eV

  energy without entropy =      -13.88696164  energy(sigma->0) =      -13.88725179
  exchange ACFDT corr.  =        -0.00309824  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7951: real time      0.7967
    TRIAL :  cpu time    253.8377: real time    254.7892
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1428: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time    255.2358: real time    256.1910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1548884E-05  (-0.1362808E-04)
 number of electron      15.0000000 magnetization      -0.0000019
 augmentation part       -0.0011350 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.16633774
  -Hartree energ DENC   =      -705.76931737
  -exchange      EXHF   =        33.32423409
  -V(xc)+E(xc)   XCENC  =       -83.53551893
  PAW double counting   =    101692.65294095  -101591.69949612
  entropy T*S    EENTRO =        -0.00043127
  eigenvalues    EBANDS =       -34.60752779
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88739841 eV

  energy without entropy =      -13.88696714  energy(sigma->0) =      -13.88725465
  exchange ACFDT corr.  =        -0.00309758  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4564: real time      0.4578
    SETDIJ:  cpu time      0.7945: real time      0.7962
    TRIAL :  cpu time    252.5909: real time    253.5374
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    252.3527: real time    253.2972
    CHARGE:  cpu time      0.1424: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time    506.3396: real time    508.2345

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5703836E-05  (-0.1691493E-05)
 number of electron      15.0000000 magnetization      -0.0000017
 augmentation part       -0.0011329 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.16633774
  -Hartree energ DENC   =      -705.76901999
  -exchange      EXHF   =        33.32422895
  -V(xc)+E(xc)   XCENC  =       -83.53552262
  PAW double counting   =    101695.72230894  -101594.76885071
  entropy T*S    EENTRO =        -0.00042898
  eigenvalues    EBANDS =       -34.60783978
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88740411 eV

  energy without entropy =      -13.88697512  energy(sigma->0) =      -13.88726111
  exchange ACFDT corr.  =        -0.00309542  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0914


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7882       2 -69.6955       3 -69.7632       4 -69.7121       5 -69.8302
 
 
 
 E-fermi :   3.2678     XC(G=0):  -5.1128     alpha+bet : -8.9779

 Fermi energy:         3.2678176251

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8661      1.00000
      2      -9.9302      1.00000
      3      -8.5645      1.00000
      4      -6.6975      1.00000
      5      -4.2534      1.00000
      6      -1.5047      1.00000
      7       1.7491      1.00000
      8       4.6680     -0.00000
      9       5.3569     -0.00000
     10       7.9090     -0.00000
     11       8.0025     -0.00000
     12      11.8875      0.00000
     13      12.2023      0.00000
     14      16.0828      0.00000
     15      16.2078      0.00000
     16      16.4293      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6183      1.00000
      2      -9.6819      1.00000
      3      -8.3149      1.00000
      4      -6.4461      1.00000
      5      -3.9967      1.00000
      6      -1.2538      1.00000
      7       2.0035      1.00000
      8       4.8860     -0.00000
      9       5.5645     -0.00000
     10       8.1085     -0.00000
     11       8.1982     -0.00000
     12      12.0263      0.00000
     13      12.3036      0.00000
     14      12.8418      0.00000
     15      13.6121      0.00000
     16      14.2022      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6183      1.00000
      2      -9.6819      1.00000
      3      -8.3149      1.00000
      4      -6.4461      1.00000
      5      -3.9967      1.00000
      6      -1.2538      1.00000
      7       2.0035      1.00000
      8       4.8860     -0.00000
      9       5.5645     -0.00000
     10       8.1085     -0.00000
     11       8.1982     -0.00000
     12      12.0262      0.00000
     13      12.3036      0.00000
     14      12.8418      0.00000
     15      13.6131      0.00000
     16      14.2762      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6183      1.00000
      2      -9.6819      1.00000
      3      -8.3149      1.00000
      4      -6.4461      1.00000
      5      -3.9967      1.00000
      6      -1.2538      1.00000
      7       2.0035      1.00000
      8       4.8860     -0.00000
      9       5.5645     -0.00000
     10       8.1085     -0.00000
     11       8.1982     -0.00000
     12      12.0262      0.00000
     13      12.3036      0.00000
     14      12.8418      0.00000
     15      13.6127      0.00000
     16      14.4855      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8750      1.00000
      2      -8.9367      1.00000
      3      -7.5658      1.00000
      4      -5.6923      1.00000
      5      -3.2294      1.00000
      6      -0.5047      1.00000
      7       2.7397      1.00060
      8       5.5110     -0.00000
      9       6.1785     -0.00000
     10       8.3958     -0.00000
     11       8.7446      0.00000
     12       9.2863      0.00000
     13       9.7417      0.00000
     14      10.8154      0.00000
     15      12.3042      0.00000
     16      12.6423      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8750      1.00000
      2      -8.9367      1.00000
      3      -7.5658      1.00000
      4      -5.6923      1.00000
      5      -3.2294      1.00000
      6      -0.5047      1.00000
      7       2.7397      1.00060
      8       5.5110     -0.00000
      9       6.1785     -0.00000
     10       8.3958     -0.00000
     11       8.7446      0.00000
     12       9.2863      0.00000
     13       9.7417      0.00000
     14      10.8154      0.00000
     15      12.5817      0.00000
     16      12.6609      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8750      1.00000
      2      -8.9367      1.00000
      3      -7.5658      1.00000
      4      -5.6923      1.00000
      5      -3.2294      1.00000
      6      -0.5047      1.00000
      7       2.7397      1.00060
      8       5.5110     -0.00000
      9       6.1785     -0.00000
     10       8.3958     -0.00000
     11       8.7446      0.00000
     12       9.2863      0.00000
     13       9.7417      0.00000
     14      10.8154      0.00000
     15      12.2941      0.00000
     16      12.6325      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6352      1.00000
      2      -7.6934      1.00000
      3      -6.3162      1.00000
      4      -4.4375      1.00000
      5      -1.9633      1.00000
      6       0.7182      1.00000
      7       3.7510     -0.00168
      8       5.0354     -0.00000
      9       5.9759     -0.00000
     10       6.7153     -0.00000
     11       7.1841     -0.00000
     12       7.3344     -0.00000
     13       8.8169      0.00000
     14       9.7192      0.00000
     15       9.9636      0.00000
     16      11.3580      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6352      1.00000
      2      -7.6934      1.00000
      3      -6.3162      1.00000
      4      -4.4375      1.00000
      5      -1.9633      1.00000
      6       0.7182      1.00000
      7       3.7510     -0.00168
      8       5.0354     -0.00000
      9       5.9759     -0.00000
     10       6.7153     -0.00000
     11       7.1841     -0.00000
     12       7.3344     -0.00000
     13       8.8169      0.00000
     14       9.7187      0.00000
     15       9.9630      0.00000
     16      10.8703      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6352      1.00000
      2      -7.6934      1.00000
      3      -6.3162      1.00000
      4      -4.4375      1.00000
      5      -1.9633      1.00000
      6       0.7182      1.00000
      7       3.7510     -0.00168
      8       5.0354     -0.00000
      9       5.9759     -0.00000
     10       6.7153     -0.00000
     11       7.1841     -0.00000
     12       7.3344     -0.00000
     13       8.8169      0.00000
     14       9.7187      0.00000
     15       9.9630      0.00000
     16      10.8706      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8961      1.00000
      2      -5.9488      1.00000
      3      -4.5649      1.00000
      4      -2.6917      1.00000
      5      -0.2802      1.00000
      6       1.2169      1.00000
      7       2.1087      1.00000
      8       2.8706      1.00833
      9       3.7833     -0.00081
     10       5.4787     -0.00000
     11       5.7082     -0.00000
     12       7.7227     -0.00000
     13       8.1969     -0.00000
     14       8.6827     -0.00000
     15       9.9739      0.00000
     16      11.0943      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8961      1.00000
      2      -5.9488      1.00000
      3      -4.5649      1.00000
      4      -2.6917      1.00000
      5      -0.2802      1.00000
      6       1.2169      1.00000
      7       2.1087      1.00000
      8       2.8706      1.00833
      9       3.7833     -0.00081
     10       5.4787     -0.00000
     11       5.7082     -0.00000
     12       7.7227     -0.00000
     13       8.1969     -0.00000
     14       8.6827     -0.00000
     15      10.0080      0.00000
     16      10.9905      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8961      1.00000
      2      -5.9488      1.00000
      3      -4.5649      1.00000
      4      -2.6917      1.00000
      5      -0.2802      1.00000
      6       1.2169      1.00000
      7       2.1087      1.00000
      8       2.8706      1.00833
      9       3.7833     -0.00081
     10       5.4787     -0.00000
     11       5.7082     -0.00000
     12       7.7227     -0.00000
     13       8.1969     -0.00000
     14       8.6827     -0.00000
     15       9.9681      0.00000
     16      10.9277      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6536      1.00000
      2      -3.7031      1.00000
      3      -2.3329      1.00000
      4      -1.9206      1.00000
      5      -1.0613      1.00000
      6      -0.5183      1.00000
      7       0.5903      1.00000
      8       2.1863      1.00000
      9       2.5957      1.00001
     10       4.6608     -0.00000
     11       4.8763     -0.00000
     12       7.1640     -0.00000
     13       7.6326     -0.00000
     14       9.7816      0.00000
     15       9.9959      0.00000
     16      10.5039      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6536      1.00000
      2      -3.7031      1.00000
      3      -2.3329      1.00000
      4      -1.9206      1.00000
      5      -1.0613      1.00000
      6      -0.5183      1.00000
      7       0.5903      1.00000
      8       2.1863      1.00000
      9       2.5957      1.00001
     10       4.6608     -0.00000
     11       4.8763     -0.00000
     12       7.1640     -0.00000
     13       7.6326     -0.00000
     14       9.7799      0.00000
     15       9.9972      0.00000
     16      10.5079      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6536      1.00000
      2      -3.7031      1.00000
      3      -2.3329      1.00000
      4      -1.9206      1.00000
      5      -1.0613      1.00000
      6      -0.5183      1.00000
      7       0.5903      1.00000
      8       2.1863      1.00000
      9       2.5957      1.00001
     10       4.6608     -0.00000
     11       4.8763     -0.00000
     12       7.1640     -0.00000
     13       7.6326     -0.00000
     14       9.7801      0.00000
     15       9.9903      0.00000
     16      10.5076      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1228      1.00000
      2      -9.1852      1.00000
      3      -7.8155      1.00000
      4      -5.9435      1.00000
      5      -3.4847      1.00000
      6      -0.7536      1.00000
      7       2.4996      1.00000
      8       5.3113     -0.00000
      9       5.9766     -0.00000
     10       8.4884     -0.00000
     11       8.5527     -0.00000
     12      11.0035      0.00000
     13      11.0386      0.00000
     14      11.5453      0.00000
     15      11.7014      0.00000
     16      12.6263      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1228      1.00000
      2      -9.1852      1.00000
      3      -7.8155      1.00000
      4      -5.9435      1.00000
      5      -3.4847      1.00000
      6      -0.7536      1.00000
      7       2.4996      1.00000
      8       5.3113     -0.00000
      9       5.9766     -0.00000
     10       8.4884     -0.00000
     11       8.5527     -0.00000
     12      11.0023      0.00000
     13      11.0397      0.00000
     14      11.5487      0.00000
     15      11.7176      0.00000
     16      12.5888      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1228      1.00000
      2      -9.1852      1.00000
      3      -7.8155      1.00000
      4      -5.9435      1.00000
      5      -3.4847      1.00000
      6      -0.7536      1.00000
      7       2.4996      1.00000
      8       5.3113     -0.00000
      9       5.9766     -0.00000
     10       8.4884     -0.00000
     11       8.5527     -0.00000
     12      11.0025      0.00000
     13      11.0397      0.00000
     14      11.5497      0.00000
     15      11.7186      0.00000
     16      12.6063      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1313      1.00000
      2      -8.1910      1.00000
      3      -6.8163      1.00000
      4      -4.9393      1.00000
      5      -2.4674      1.00000
      6       0.2365      1.00000
      7       3.4274      0.01080
      8       6.0032     -0.00000
      9       6.7264     -0.00000
     10       7.3054     -0.00000
     11       7.9259     -0.00000
     12       8.9726      0.00000
     13       9.1715      0.00000
     14       9.5896      0.00000
     15       9.8194      0.00000
     16      10.2690      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1313      1.00000
      2      -8.1910      1.00000
      3      -6.8163      1.00000
      4      -4.9393      1.00000
      5      -2.4674      1.00000
      6       0.2365      1.00000
      7       3.4274      0.01080
      8       6.0032     -0.00000
      9       6.7264     -0.00000
     10       7.3054     -0.00000
     11       7.9259     -0.00000
     12       8.9726      0.00000
     13       9.1715      0.00000
     14       9.5905      0.00000
     15       9.8190      0.00000
     16      10.2701      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1313      1.00000
      2      -8.1910      1.00000
      3      -6.8163      1.00000
      4      -4.9393      1.00000
      5      -2.4674      1.00000
      6       0.2365      1.00000
      7       3.4274      0.01080
      8       6.0032     -0.00000
      9       6.7264     -0.00000
     10       7.3054     -0.00000
     11       7.9259     -0.00000
     12       8.9726      0.00000
     13       9.1715      0.00000
     14       9.5897      0.00000
     15       9.8196      0.00000
     16      10.2756      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1313      1.00000
      2      -8.1910      1.00000
      3      -6.8163      1.00000
      4      -4.9393      1.00000
      5      -2.4674      1.00000
      6       0.2365      1.00000
      7       3.4274      0.01080
      8       6.0032     -0.00000
      9       6.7264     -0.00000
     10       7.3054     -0.00000
     11       7.9259     -0.00000
     12       8.9726      0.00000
     13       9.1715      0.00000
     14       9.5899      0.00000
     15       9.8191      0.00000
     16      10.2681      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1313      1.00000
      2      -8.1910      1.00000
      3      -6.8163      1.00000
      4      -4.9393      1.00000
      5      -2.4674      1.00000
      6       0.2365      1.00000
      7       3.4274      0.01080
      8       6.0032     -0.00000
      9       6.7264     -0.00000
     10       7.3054     -0.00000
     11       7.9259     -0.00000
     12       8.9728      0.00000
     13       9.1716      0.00000
     14       9.5901      0.00000
     15       9.8190      0.00000
     16      10.2817      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1313      1.00000
      2      -8.1910      1.00000
      3      -6.8163      1.00000
      4      -4.9393      1.00000
      5      -2.4674      1.00000
      6       0.2365      1.00000
      7       3.4274      0.01080
      8       6.0032     -0.00000
      9       6.7264     -0.00000
     10       7.3054     -0.00000
     11       7.9259     -0.00000
     12       8.9726      0.00000
     13       9.1715      0.00000
     14       9.5896      0.00000
     15       9.8192      0.00000
     16      10.2688      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6418      1.00000
      2      -6.6971      1.00000
      3      -5.3155      1.00000
      4      -3.4372      1.00000
      5      -0.9717      1.00000
      6       1.6261      1.00000
      7       3.2048      0.75323
      8       4.2312     -0.00000
      9       5.1281     -0.00000
     10       5.6160     -0.00000
     11       7.1739     -0.00000
     12       7.5055     -0.00000
     13       8.0414     -0.00000
     14       8.5115     -0.00000
     15       9.0380      0.00000
     16       9.6411      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6418      1.00000
      2      -6.6971      1.00000
      3      -5.3155      1.00000
      4      -3.4372      1.00000
      5      -0.9717      1.00000
      6       1.6261      1.00000
      7       3.2048      0.75322
      8       4.2312     -0.00000
      9       5.1281     -0.00000
     10       5.6160     -0.00000
     11       7.1739     -0.00000
     12       7.5055     -0.00000
     13       8.0414     -0.00000
     14       8.5112     -0.00000
     15       9.0380      0.00000
     16       9.6398      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6418      1.00000
      2      -6.6971      1.00000
      3      -5.3155      1.00000
      4      -3.4372      1.00000
      5      -0.9717      1.00000
      6       1.6261      1.00000
      7       3.2048      0.75323
      8       4.2312     -0.00000
      9       5.1281     -0.00000
     10       5.6160     -0.00000
     11       7.1739     -0.00000
     12       7.5055     -0.00000
     13       8.0414     -0.00000
     14       8.5112     -0.00000
     15       9.0383      0.00000
     16       9.6401      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6418      1.00000
      2      -6.6971      1.00000
      3      -5.3155      1.00000
      4      -3.4372      1.00000
      5      -0.9717      1.00000
      6       1.6261      1.00000
      7       3.2048      0.75322
      8       4.2312     -0.00000
      9       5.1281     -0.00000
     10       5.6160     -0.00000
     11       7.1739     -0.00000
     12       7.5055     -0.00000
     13       8.0414     -0.00000
     14       8.5114     -0.00000
     15       9.0382      0.00000
     16       9.6400      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6418      1.00000
      2      -6.6971      1.00000
      3      -5.3155      1.00000
      4      -3.4372      1.00000
      5      -0.9717      1.00000
      6       1.6261      1.00000
      7       3.2048      0.75323
      8       4.2312     -0.00000
      9       5.1281     -0.00000
     10       5.6160     -0.00000
     11       7.1739     -0.00000
     12       7.5055     -0.00000
     13       8.0414     -0.00000
     14       8.5111     -0.00000
     15       9.0380      0.00000
     16       9.6436      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6418      1.00000
      2      -6.6971      1.00000
      3      -5.3155      1.00000
      4      -3.4372      1.00000
      5      -0.9717      1.00000
      6       1.6261      1.00000
      7       3.2048      0.75323
      8       4.2312     -0.00000
      9       5.1281     -0.00000
     10       5.6160     -0.00000
     11       7.1739     -0.00000
     12       7.5055     -0.00000
     13       8.0414     -0.00000
     14       8.5110     -0.00000
     15       9.0382      0.00000
     16       9.7435      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6502      1.00000
      2      -4.7006      1.00000
      3      -3.3170      1.00000
      4      -1.4755      1.00000
      5      -0.2276      1.00000
      6       0.4764      1.00000
      7       1.3374      1.00000
      8       2.4221      1.00000
      9       3.7927     -0.00065
     10       4.1092     -0.00000
     11       6.2523     -0.00000
     12       6.7098     -0.00000
     13       7.7264     -0.00000
     14       8.4821     -0.00000
     15       8.9744      0.00000
     16       9.6905      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6502      1.00000
      2      -4.7006      1.00000
      3      -3.3170      1.00000
      4      -1.4755      1.00000
      5      -0.2276      1.00000
      6       0.4764      1.00000
      7       1.3374      1.00000
      8       2.4221      1.00000
      9       3.7927     -0.00065
     10       4.1092     -0.00000
     11       6.2523     -0.00000
     12       6.7098     -0.00000
     13       7.7263     -0.00000
     14       8.4615     -0.00000
     15       9.1737      0.00000
     16       9.7207      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6502      1.00000
      2      -4.7006      1.00000
      3      -3.3170      1.00000
      4      -1.4755      1.00000
      5      -0.2276      1.00000
      6       0.4764      1.00000
      7       1.3374      1.00000
      8       2.4221      1.00000
      9       3.7927     -0.00065
     10       4.1092     -0.00000
     11       6.2523     -0.00000
     12       6.7098     -0.00000
     13       7.7275     -0.00000
     14       8.4597     -0.00000
     15       8.9368      0.00000
     16       9.4458      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6502      1.00000
      2      -4.7006      1.00000
      3      -3.3170      1.00000
      4      -1.4755      1.00000
      5      -0.2276      1.00000
      6       0.4764      1.00000
      7       1.3374      1.00000
      8       2.4221      1.00000
      9       3.7927     -0.00065
     10       4.1092     -0.00000
     11       6.2523     -0.00000
     12       6.7098     -0.00000
     13       7.7271     -0.00000
     14       8.4726     -0.00000
     15       8.9367      0.00000
     16       9.6140      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6502      1.00000
      2      -4.7006      1.00000
      3      -3.3170      1.00000
      4      -1.4755      1.00000
      5      -0.2276      1.00000
      6       0.4764      1.00000
      7       1.3374      1.00000
      8       2.4221      1.00000
      9       3.7927     -0.00065
     10       4.1092     -0.00000
     11       6.2523     -0.00000
     12       6.7098     -0.00000
     13       7.7263     -0.00000
     14       8.5000     -0.00000
     15       9.0103      0.00000
     16       9.5915      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6502      1.00000
      2      -4.7006      1.00000
      3      -3.3170      1.00000
      4      -1.4755      1.00000
      5      -0.2276      1.00000
      6       0.4764      1.00000
      7       1.3374      1.00000
      8       2.4221      1.00000
      9       3.7927     -0.00065
     10       4.1092     -0.00000
     11       6.2523     -0.00000
     12       6.7098     -0.00000
     13       7.7265     -0.00000
     14       8.4598     -0.00000
     15       8.9368      0.00000
     16       9.4094      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1715      1.00000
      2      -3.1432      1.00000
      3      -2.2210      1.00000
      4      -2.2108      1.00000
      5      -1.0755      1.00000
      6      -0.6806      1.00000
      7       0.8394      1.00000
      8       1.5978      1.00000
      9       3.5864     -0.02340
     10       3.7352     -0.00233
     11       5.8340     -0.00000
     12       6.2194     -0.00000
     13       7.3968     -0.00000
     14       8.1824     -0.00000
     15       9.0070      0.00000
     16       9.3312      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1715      1.00000
      2      -3.1432      1.00000
      3      -2.2210      1.00000
      4      -2.2108      1.00000
      5      -1.0755      1.00000
      6      -0.6806      1.00000
      7       0.8394      1.00000
      8       1.5978      1.00000
      9       3.5864     -0.02340
     10       3.7352     -0.00233
     11       5.8340     -0.00000
     12       6.2194     -0.00000
     13       7.3968     -0.00000
     14       8.1824     -0.00000
     15       9.0042      0.00000
     16       9.2917      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1715      1.00000
      2      -3.1432      1.00000
      3      -2.2210      1.00000
      4      -2.2108      1.00000
      5      -1.0754      1.00000
      6      -0.6806      1.00000
      7       0.8394      1.00000
      8       1.5978      1.00000
      9       3.5864     -0.02340
     10       3.7352     -0.00233
     11       5.8340     -0.00000
     12       6.2194     -0.00000
     13       7.3968     -0.00000
     14       8.1824     -0.00000
     15       9.0044      0.00000
     16       9.2991      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8901      1.00000
      2      -6.9464      1.00000
      3      -5.5658      1.00000
      4      -3.6871      1.00000
      5      -1.2150      1.00000
      6       1.4359      1.00000
      7       4.3282     -0.00000
      8       5.4851     -0.00000
      9       5.8749     -0.00000
     10       6.5029     -0.00000
     11       6.8016     -0.00000
     12       7.3089     -0.00000
     13       7.7836     -0.00000
     14       7.8902     -0.00000
     15       8.0279     -0.00000
     16       9.4675      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8901      1.00000
      2      -6.9464      1.00000
      3      -5.5658      1.00000
      4      -3.6871      1.00000
      5      -1.2150      1.00000
      6       1.4359      1.00000
      7       4.3282     -0.00000
      8       5.4851     -0.00000
      9       5.8749     -0.00000
     10       6.5029     -0.00000
     11       6.8016     -0.00000
     12       7.3089     -0.00000
     13       7.7836     -0.00000
     14       7.8901     -0.00000
     15       8.0279     -0.00000
     16       9.5762      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8901      1.00000
      2      -6.9464      1.00000
      3      -5.5658      1.00000
      4      -3.6871      1.00000
      5      -1.2150      1.00000
      6       1.4359      1.00000
      7       4.3282     -0.00000
      8       5.4851     -0.00000
      9       5.8749     -0.00000
     10       6.5029     -0.00000
     11       6.8016     -0.00000
     12       7.3089     -0.00000
     13       7.7837     -0.00000
     14       7.8902     -0.00000
     15       8.0279     -0.00000
     16       9.4826      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1478      1.00000
      2      -5.2002      1.00000
      3      -3.8147      1.00000
      4      -1.9504      1.00000
      5       0.4341      1.00000
      6       1.9434      1.00000
      7       2.7870      1.00176
      8       3.5267     -0.03479
      9       4.4462     -0.00000
     10       4.6321     -0.00000
     11       5.5043     -0.00000
     12       6.0777     -0.00000
     13       6.6436     -0.00000
     14       7.1721     -0.00000
     15       8.5348     -0.00000
     16       8.8942      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1478      1.00000
      2      -5.2002      1.00000
      3      -3.8147      1.00000
      4      -1.9504      1.00000
      5       0.4341      1.00000
      6       1.9434      1.00000
      7       2.7870      1.00176
      8       3.5267     -0.03479
      9       4.4462     -0.00000
     10       4.6321     -0.00000
     11       5.5043     -0.00000
     12       6.0777     -0.00000
     13       6.6436     -0.00000
     14       7.1713     -0.00000
     15       8.4831     -0.00000
     16       8.8663      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1478      1.00000
      2      -5.2002      1.00000
      3      -3.8147      1.00000
      4      -1.9504      1.00000
      5       0.4341      1.00000
      6       1.9434      1.00000
      7       2.7870      1.00176
      8       3.5267     -0.03479
      9       4.4462     -0.00000
     10       4.6321     -0.00000
     11       5.5043     -0.00000
     12       6.0777     -0.00000
     13       6.6436     -0.00000
     14       7.1713     -0.00000
     15       8.4730     -0.00000
     16       8.8266      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1478      1.00000
      2      -5.2002      1.00000
      3      -3.8147      1.00000
      4      -1.9504      1.00000
      5       0.4341      1.00000
      6       1.9434      1.00000
      7       2.7870      1.00176
      8       3.5267     -0.03479
      9       4.4462     -0.00000
     10       4.6321     -0.00000
     11       5.5043     -0.00000
     12       6.0777     -0.00000
     13       6.6436     -0.00000
     14       7.1719     -0.00000
     15       8.5092     -0.00000
     16       8.8560      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1478      1.00000
      2      -5.2002      1.00000
      3      -3.8147      1.00000
      4      -1.9504      1.00000
      5       0.4341      1.00000
      6       1.9434      1.00000
      7       2.7870      1.00176
      8       3.5267     -0.03479
      9       4.4462     -0.00000
     10       4.6321     -0.00000
     11       5.5043     -0.00000
     12       6.0777     -0.00000
     13       6.6436     -0.00000
     14       7.1714     -0.00000
     15       8.4725     -0.00000
     16       8.9201      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1478      1.00000
      2      -5.2002      1.00000
      3      -3.8147      1.00000
      4      -1.9504      1.00000
      5       0.4341      1.00000
      6       1.9434      1.00000
      7       2.7870      1.00176
      8       3.5267     -0.03479
      9       4.4462     -0.00000
     10       4.6321     -0.00000
     11       5.5043     -0.00000
     12       6.0777     -0.00000
     13       6.6436     -0.00000
     14       7.1714     -0.00000
     15       8.6480     -0.00000
     16       9.1646      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9012      1.00000
      2      -2.9554      1.00000
      3      -1.5907      1.00000
      4      -1.1691      1.00000
      5      -0.3288      1.00000
      6       0.1989      1.00000
      7       1.3168      1.00000
      8       2.8111      1.00287
      9       3.1868      0.81381
     10       4.1113     -0.00000
     11       4.8290     -0.00000
     12       5.6176     -0.00000
     13       5.8925     -0.00000
     14       6.7878     -0.00000
     15       7.9279     -0.00000
     16       8.3231     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9012      1.00000
      2      -2.9554      1.00000
      3      -1.5907      1.00000
      4      -1.1691      1.00000
      5      -0.3288      1.00000
      6       0.1989      1.00000
      7       1.3168      1.00000
      8       2.8111      1.00287
      9       3.1867      0.81383
     10       4.1113     -0.00000
     11       4.8290     -0.00000
     12       5.6176     -0.00000
     13       5.8925     -0.00000
     14       6.7878     -0.00000
     15       7.9297     -0.00000
     16       8.3628     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9012      1.00000
      2      -2.9554      1.00000
      3      -1.5907      1.00000
      4      -1.1691      1.00000
      5      -0.3287      1.00000
      6       0.1989      1.00000
      7       1.3168      1.00000
      8       2.8111      1.00287
      9       3.1868      0.81382
     10       4.1113     -0.00000
     11       4.8290     -0.00000
     12       5.6176     -0.00000
     13       5.8925     -0.00000
     14       6.7878     -0.00000
     15       7.9232     -0.00000
     16       8.3964     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9012      1.00000
      2      -2.9554      1.00000
      3      -1.5907      1.00000
      4      -1.1691      1.00000
      5      -0.3288      1.00000
      6       0.1989      1.00000
      7       1.3168      1.00000
      8       2.8111      1.00287
      9       3.1868      0.81381
     10       4.1113     -0.00000
     11       4.8290     -0.00000
     12       5.6176     -0.00000
     13       5.8925     -0.00000
     14       6.7878     -0.00000
     15       7.9270     -0.00000
     16       8.3465     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9012      1.00000
      2      -2.9554      1.00000
      3      -1.5907      1.00000
      4      -1.1691      1.00000
      5      -0.3287      1.00000
      6       0.1989      1.00000
      7       1.3168      1.00000
      8       2.8111      1.00287
      9       3.1868      0.81382
     10       4.1113     -0.00000
     11       4.8290     -0.00000
     12       5.6176     -0.00000
     13       5.8925     -0.00000
     14       6.7878     -0.00000
     15       7.9656     -0.00000
     16       8.2894     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9012      1.00000
      2      -2.9554      1.00000
      3      -1.5907      1.00000
      4      -1.1691      1.00000
      5      -0.3288      1.00000
      6       0.1989      1.00000
      7       1.3168      1.00000
      8       2.8111      1.00287
      9       3.1867      0.81383
     10       4.1113     -0.00000
     11       4.8290     -0.00000
     12       5.6176     -0.00000
     13       5.8925     -0.00000
     14       6.7878     -0.00000
     15       7.9262     -0.00000
     16       8.4197     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1492      1.00000
      2      -3.2034      1.00000
      3      -1.8269      1.00000
      4      -0.0440      1.00000
      5       1.2441      1.00000
      6       1.2535      1.00000
      7       1.7611      1.00000
      8       2.1849      1.00000
      9       2.9239      1.01767
     10       3.4449     -0.00913
     11       4.2076     -0.00000
     12       5.3054     -0.00000
     13       5.3700     -0.00000
     14       6.0333     -0.00000
     15       7.8714     -0.00000
     16       8.1228     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1492      1.00000
      2      -3.2034      1.00000
      3      -1.8269      1.00000
      4      -0.0440      1.00000
      5       1.2441      1.00000
      6       1.2535      1.00000
      7       1.7611      1.00000
      8       2.1849      1.00000
      9       2.9239      1.01766
     10       3.4449     -0.00912
     11       4.2076     -0.00000
     12       5.3054     -0.00000
     13       5.3700     -0.00000
     14       6.0333     -0.00000
     15       7.8845     -0.00000
     16       7.9163     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1492      1.00000
      2      -3.2034      1.00000
      3      -1.8269      1.00000
      4      -0.0440      1.00000
      5       1.2441      1.00000
      6       1.2535      1.00000
      7       1.7611      1.00000
      8       2.1849      1.00000
      9       2.9239      1.01767
     10       3.4449     -0.00912
     11       4.2076     -0.00000
     12       5.3054     -0.00000
     13       5.3700     -0.00000
     14       6.0333     -0.00000
     15       7.8939     -0.00000
     16       7.9280     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6712      1.00000
      2      -1.6402      1.00000
      3      -0.7496      1.00000
      4      -0.7195      1.00000
      5       0.3746      1.00000
      6       0.7451      1.00000
      7       1.0434      1.00000
      8       1.7864      1.00000
      9       2.3342      1.00000
     10       2.5981      1.00001
     11       3.9181     -0.00002
     12       5.2051     -0.00000
     13       5.4274     -0.00000
     14       5.6157     -0.00000
     15       7.3054     -0.00000
     16       7.6342     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6712      1.00000
      2      -1.6402      1.00000
      3      -0.7496      1.00000
      4      -0.7195      1.00000
      5       0.3746      1.00000
      6       0.7451      1.00000
      7       1.0434      1.00000
      8       1.7864      1.00000
      9       2.3342      1.00000
     10       2.5981      1.00001
     11       3.9181     -0.00002
     12       5.2051     -0.00000
     13       5.4274     -0.00000
     14       5.6157     -0.00000
     15       7.3107     -0.00000
     16       7.6940     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6712      1.00000
      2      -1.6402      1.00000
      3      -0.7496      1.00000
      4      -0.7195      1.00000
      5       0.3746      1.00000
      6       0.7451      1.00000
      7       1.0434      1.00000
      8       1.7864      1.00000
      9       2.3342      1.00000
     10       2.5981      1.00001
     11       3.9181     -0.00002
     12       5.2051     -0.00000
     13       5.4274     -0.00000
     14       5.6157     -0.00000
     15       7.3054     -0.00000
     16       7.6629     -0.00000
 Fermi energy:         3.2678176251

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8661      1.00000
      2      -9.9302      1.00000
      3      -8.5645      1.00000
      4      -6.6975      1.00000
      5      -4.2534      1.00000
      6      -1.5047      1.00000
      7       1.7491      1.00000
      8       4.6680     -0.00000
      9       5.3569     -0.00000
     10       7.9090     -0.00000
     11       8.0025     -0.00000
     12      11.8875      0.00000
     13      12.2023      0.00000
     14      16.0887      0.00000
     15      16.1859      0.00000
     16      16.4695      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6183      1.00000
      2      -9.6819      1.00000
      3      -8.3149      1.00000
      4      -6.4461      1.00000
      5      -3.9967      1.00000
      6      -1.2538      1.00000
      7       2.0035      1.00000
      8       4.8860     -0.00000
      9       5.5645     -0.00000
     10       8.1085     -0.00000
     11       8.1982     -0.00000
     12      12.0262      0.00000
     13      12.3036      0.00000
     14      12.8418      0.00000
     15      13.6124      0.00000
     16      14.3786      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6183      1.00000
      2      -9.6819      1.00000
      3      -8.3149      1.00000
      4      -6.4461      1.00000
      5      -3.9967      1.00000
      6      -1.2538      1.00000
      7       2.0035      1.00000
      8       4.8860     -0.00000
      9       5.5645     -0.00000
     10       8.1085     -0.00000
     11       8.1982     -0.00000
     12      12.0262      0.00000
     13      12.3036      0.00000
     14      12.8418      0.00000
     15      13.6120      0.00000
     16      14.2698      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6183      1.00000
      2      -9.6819      1.00000
      3      -8.3149      1.00000
      4      -6.4461      1.00000
      5      -3.9967      1.00000
      6      -1.2538      1.00000
      7       2.0035      1.00000
      8       4.8860     -0.00000
      9       5.5645     -0.00000
     10       8.1085     -0.00000
     11       8.1982     -0.00000
     12      12.0263      0.00000
     13      12.3036      0.00000
     14      12.8418      0.00000
     15      13.6122      0.00000
     16      14.3031      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8750      1.00000
      2      -8.9367      1.00000
      3      -7.5658      1.00000
      4      -5.6923      1.00000
      5      -3.2294      1.00000
      6      -0.5047      1.00000
      7       2.7397      1.00060
      8       5.5110     -0.00000
      9       6.1785     -0.00000
     10       8.3958     -0.00000
     11       8.7446      0.00000
     12       9.2863      0.00000
     13       9.7417      0.00000
     14      10.8154      0.00000
     15      12.2984      0.00000
     16      12.6942      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8750      1.00000
      2      -8.9367      1.00000
      3      -7.5658      1.00000
      4      -5.6923      1.00000
      5      -3.2294      1.00000
      6      -0.5047      1.00000
      7       2.7397      1.00060
      8       5.5110     -0.00000
      9       6.1785     -0.00000
     10       8.3958     -0.00000
     11       8.7446      0.00000
     12       9.2863      0.00000
     13       9.7417      0.00000
     14      10.8154      0.00000
     15      12.2940      0.00000
     16      12.6319      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8750      1.00000
      2      -8.9367      1.00000
      3      -7.5658      1.00000
      4      -5.6923      1.00000
      5      -3.2294      1.00000
      6      -0.5047      1.00000
      7       2.7397      1.00060
      8       5.5110     -0.00000
      9       6.1785     -0.00000
     10       8.3958     -0.00000
     11       8.7446      0.00000
     12       9.2863      0.00000
     13       9.7417      0.00000
     14      10.8154      0.00000
     15      12.2916      0.00000
     16      12.6300      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6352      1.00000
      2      -7.6934      1.00000
      3      -6.3162      1.00000
      4      -4.4375      1.00000
      5      -1.9633      1.00000
      6       0.7182      1.00000
      7       3.7510     -0.00168
      8       5.0354     -0.00000
      9       5.9759     -0.00000
     10       6.7153     -0.00000
     11       7.1841     -0.00000
     12       7.3344     -0.00000
     13       8.8169      0.00000
     14       9.7186      0.00000
     15       9.9630      0.00000
     16      10.8722      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6352      1.00000
      2      -7.6934      1.00000
      3      -6.3162      1.00000
      4      -4.4375      1.00000
      5      -1.9633      1.00000
      6       0.7182      1.00000
      7       3.7510     -0.00168
      8       5.0354     -0.00000
      9       5.9759     -0.00000
     10       6.7153     -0.00000
     11       7.1841     -0.00000
     12       7.3344     -0.00000
     13       8.8169      0.00000
     14       9.7186      0.00000
     15       9.9630      0.00000
     16      10.8702      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6352      1.00000
      2      -7.6934      1.00000
      3      -6.3162      1.00000
      4      -4.4375      1.00000
      5      -1.9633      1.00000
      6       0.7182      1.00000
      7       3.7510     -0.00168
      8       5.0354     -0.00000
      9       5.9759     -0.00000
     10       6.7153     -0.00000
     11       7.1841     -0.00000
     12       7.3344     -0.00000
     13       8.8169      0.00000
     14       9.7187      0.00000
     15       9.9630      0.00000
     16      10.8705      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8961      1.00000
      2      -5.9488      1.00000
      3      -4.5649      1.00000
      4      -2.6917      1.00000
      5      -0.2802      1.00000
      6       1.2169      1.00000
      7       2.1087      1.00000
      8       2.8706      1.00833
      9       3.7833     -0.00081
     10       5.4787     -0.00000
     11       5.7082     -0.00000
     12       7.7227     -0.00000
     13       8.1969     -0.00000
     14       8.6827     -0.00000
     15       9.9682      0.00000
     16      10.9277      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8961      1.00000
      2      -5.9488      1.00000
      3      -4.5649      1.00000
      4      -2.6917      1.00000
      5      -0.2802      1.00000
      6       1.2169      1.00000
      7       2.1087      1.00000
      8       2.8706      1.00833
      9       3.7833     -0.00081
     10       5.4787     -0.00000
     11       5.7082     -0.00000
     12       7.7227     -0.00000
     13       8.1969     -0.00000
     14       8.6827     -0.00000
     15       9.9685      0.00000
     16      10.9454      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8961      1.00000
      2      -5.9488      1.00000
      3      -4.5649      1.00000
      4      -2.6917      1.00000
      5      -0.2802      1.00000
      6       1.2169      1.00000
      7       2.1087      1.00000
      8       2.8706      1.00833
      9       3.7833     -0.00081
     10       5.4787     -0.00000
     11       5.7082     -0.00000
     12       7.7227     -0.00000
     13       8.1969     -0.00000
     14       8.6827     -0.00000
     15       9.9684      0.00000
     16      10.9492      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6536      1.00000
      2      -3.7031      1.00000
      3      -2.3329      1.00000
      4      -1.9206      1.00000
      5      -1.0613      1.00000
      6      -0.5183      1.00000
      7       0.5903      1.00000
      8       2.1863      1.00000
      9       2.5957      1.00001
     10       4.6608     -0.00000
     11       4.8763     -0.00000
     12       7.1640     -0.00000
     13       7.6326     -0.00000
     14       9.7799      0.00000
     15      10.0009      0.00000
     16      10.5053      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6536      1.00000
      2      -3.7031      1.00000
      3      -2.3329      1.00000
      4      -1.9206      1.00000
      5      -1.0613      1.00000
      6      -0.5183      1.00000
      7       0.5903      1.00000
      8       2.1863      1.00000
      9       2.5957      1.00001
     10       4.6608     -0.00000
     11       4.8763     -0.00000
     12       7.1640     -0.00000
     13       7.6326     -0.00000
     14       9.7983      0.00000
     15      10.0221      0.00000
     16      10.4739      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6536      1.00000
      2      -3.7031      1.00000
      3      -2.3329      1.00000
      4      -1.9206      1.00000
      5      -1.0613      1.00000
      6      -0.5183      1.00000
      7       0.5903      1.00000
      8       2.1863      1.00000
      9       2.5957      1.00001
     10       4.6608     -0.00000
     11       4.8763     -0.00000
     12       7.1640     -0.00000
     13       7.6326     -0.00000
     14       9.7807      0.00000
     15       9.9921      0.00000
     16      10.5053      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1228      1.00000
      2      -9.1852      1.00000
      3      -7.8155      1.00000
      4      -5.9435      1.00000
      5      -3.4847      1.00000
      6      -0.7536      1.00000
      7       2.4996      1.00000
      8       5.3113     -0.00000
      9       5.9766     -0.00000
     10       8.4884     -0.00000
     11       8.5527     -0.00000
     12      11.0026      0.00000
     13      11.0404      0.00000
     14      11.5499      0.00000
     15      11.7220      0.00000
     16      12.5797      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1228      1.00000
      2      -9.1852      1.00000
      3      -7.8155      1.00000
      4      -5.9435      1.00000
      5      -3.4847      1.00000
      6      -0.7536      1.00000
      7       2.4996      1.00000
      8       5.3113     -0.00000
      9       5.9766     -0.00000
     10       8.4884     -0.00000
     11       8.5527     -0.00000
     12      11.0023      0.00000
     13      11.0392      0.00000
     14      11.5506      0.00000
     15      11.6976      0.00000
     16      12.5899      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1228      1.00000
      2      -9.1852      1.00000
      3      -7.8155      1.00000
      4      -5.9435      1.00000
      5      -3.4847      1.00000
      6      -0.7536      1.00000
      7       2.4996      1.00000
      8       5.3113     -0.00000
      9       5.9766     -0.00000
     10       8.4884     -0.00000
     11       8.5527     -0.00000
     12      11.0024      0.00000
     13      11.0393      0.00000
     14      11.5479      0.00000
     15      11.7111      0.00000
     16      12.5703      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1313      1.00000
      2      -8.1910      1.00000
      3      -6.8163      1.00000
      4      -4.9393      1.00000
      5      -2.4674      1.00000
      6       0.2365      1.00000
      7       3.4274      0.01080
      8       6.0032     -0.00000
      9       6.7264     -0.00000
     10       7.3054     -0.00000
     11       7.9259     -0.00000
     12       8.9726      0.00000
     13       9.1716      0.00000
     14       9.5897      0.00000
     15       9.8190      0.00000
     16      10.3282      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1313      1.00000
      2      -8.1910      1.00000
      3      -6.8163      1.00000
      4      -4.9393      1.00000
      5      -2.4674      1.00000
      6       0.2365      1.00000
      7       3.4274      0.01080
      8       6.0032     -0.00000
      9       6.7264     -0.00000
     10       7.3054     -0.00000
     11       7.9259     -0.00000
     12       8.9727      0.00000
     13       9.1721      0.00000
     14       9.5897      0.00000
     15       9.8202      0.00000
     16      10.3177      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1313      1.00000
      2      -8.1910      1.00000
      3      -6.8163      1.00000
      4      -4.9393      1.00000
      5      -2.4674      1.00000
      6       0.2365      1.00000
      7       3.4274      0.01080
      8       6.0032     -0.00000
      9       6.7264     -0.00000
     10       7.3054     -0.00000
     11       7.9259     -0.00000
     12       8.9726      0.00000
     13       9.1716      0.00000
     14       9.5900      0.00000
     15       9.8191      0.00000
     16      10.2791      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1313      1.00000
      2      -8.1910      1.00000
      3      -6.8163      1.00000
      4      -4.9393      1.00000
      5      -2.4674      1.00000
      6       0.2365      1.00000
      7       3.4274      0.01080
      8       6.0032     -0.00000
      9       6.7264     -0.00000
     10       7.3054     -0.00000
     11       7.9259     -0.00000
     12       8.9726      0.00000
     13       9.1716      0.00000
     14       9.5897      0.00000
     15       9.8192      0.00000
     16      10.2709      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1313      1.00000
      2      -8.1910      1.00000
      3      -6.8163      1.00000
      4      -4.9393      1.00000
      5      -2.4674      1.00000
      6       0.2365      1.00000
      7       3.4274      0.01080
      8       6.0032     -0.00000
      9       6.7264     -0.00000
     10       7.3054     -0.00000
     11       7.9259     -0.00000
     12       8.9726      0.00000
     13       9.1715      0.00000
     14       9.5895      0.00000
     15       9.8192      0.00000
     16      10.2676      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1313      1.00000
      2      -8.1910      1.00000
      3      -6.8163      1.00000
      4      -4.9393      1.00000
      5      -2.4674      1.00000
      6       0.2365      1.00000
      7       3.4274      0.01080
      8       6.0032     -0.00000
      9       6.7264     -0.00000
     10       7.3054     -0.00000
     11       7.9259     -0.00000
     12       8.9726      0.00000
     13       9.1715      0.00000
     14       9.5895      0.00000
     15       9.8191      0.00000
     16      10.2697      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6418      1.00000
      2      -6.6971      1.00000
      3      -5.3155      1.00000
      4      -3.4372      1.00000
      5      -0.9717      1.00000
      6       1.6261      1.00000
      7       3.2048      0.75324
      8       4.2312     -0.00000
      9       5.1281     -0.00000
     10       5.6160     -0.00000
     11       7.1739     -0.00000
     12       7.5055     -0.00000
     13       8.0414     -0.00000
     14       8.5111     -0.00000
     15       9.0380      0.00000
     16       9.6412      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6418      1.00000
      2      -6.6971      1.00000
      3      -5.3155      1.00000
      4      -3.4372      1.00000
      5      -0.9717      1.00000
      6       1.6261      1.00000
      7       3.2048      0.75324
      8       4.2312     -0.00000
      9       5.1281     -0.00000
     10       5.6160     -0.00000
     11       7.1739     -0.00000
     12       7.5055     -0.00000
     13       8.0414     -0.00000
     14       8.5113     -0.00000
     15       9.0380      0.00000
     16       9.6667      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6418      1.00000
      2      -6.6971      1.00000
      3      -5.3155      1.00000
      4      -3.4372      1.00000
      5      -0.9717      1.00000
      6       1.6261      1.00000
      7       3.2048      0.75323
      8       4.2312     -0.00000
      9       5.1281     -0.00000
     10       5.6160     -0.00000
     11       7.1739     -0.00000
     12       7.5055     -0.00000
     13       8.0414     -0.00000
     14       8.5112     -0.00000
     15       9.0380      0.00000
     16       9.6401      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6418      1.00000
      2      -6.6971      1.00000
      3      -5.3155      1.00000
      4      -3.4372      1.00000
      5      -0.9717      1.00000
      6       1.6261      1.00000
      7       3.2048      0.75323
      8       4.2312     -0.00000
      9       5.1281     -0.00000
     10       5.6160     -0.00000
     11       7.1739     -0.00000
     12       7.5055     -0.00000
     13       8.0414     -0.00000
     14       8.5108     -0.00000
     15       9.0387      0.00000
     16       9.6595      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6418      1.00000
      2      -6.6971      1.00000
      3      -5.3155      1.00000
      4      -3.4372      1.00000
      5      -0.9717      1.00000
      6       1.6261      1.00000
      7       3.2048      0.75323
      8       4.2312     -0.00000
      9       5.1281     -0.00000
     10       5.6160     -0.00000
     11       7.1739     -0.00000
     12       7.5055     -0.00000
     13       8.0414     -0.00000
     14       8.5111     -0.00000
     15       9.0381      0.00000
     16       9.6416      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6418      1.00000
      2      -6.6971      1.00000
      3      -5.3155      1.00000
      4      -3.4372      1.00000
      5      -0.9717      1.00000
      6       1.6261      1.00000
      7       3.2048      0.75324
      8       4.2312     -0.00000
      9       5.1281     -0.00000
     10       5.6160     -0.00000
     11       7.1739     -0.00000
     12       7.5055     -0.00000
     13       8.0414     -0.00000
     14       8.5118     -0.00000
     15       9.0380      0.00000
     16       9.6466      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6502      1.00000
      2      -4.7006      1.00000
      3      -3.3170      1.00000
      4      -1.4755      1.00000
      5      -0.2276      1.00000
      6       0.4764      1.00000
      7       1.3374      1.00000
      8       2.4221      1.00000
      9       3.7927     -0.00065
     10       4.1092     -0.00000
     11       6.2523     -0.00000
     12       6.7098     -0.00000
     13       7.7263     -0.00000
     14       8.4775     -0.00000
     15       8.9499      0.00000
     16       9.6016      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6502      1.00000
      2      -4.7006      1.00000
      3      -3.3170      1.00000
      4      -1.4755      1.00000
      5      -0.2276      1.00000
      6       0.4764      1.00000
      7       1.3374      1.00000
      8       2.4221      1.00000
      9       3.7927     -0.00065
     10       4.1092     -0.00000
     11       6.2523     -0.00000
     12       6.7098     -0.00000
     13       7.7267     -0.00000
     14       8.4635     -0.00000
     15       8.9543      0.00000
     16       9.7005      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6502      1.00000
      2      -4.7006      1.00000
      3      -3.3170      1.00000
      4      -1.4755      1.00000
      5      -0.2276      1.00000
      6       0.4764      1.00000
      7       1.3374      1.00000
      8       2.4221      1.00000
      9       3.7927     -0.00065
     10       4.1092     -0.00000
     11       6.2523     -0.00000
     12       6.7098     -0.00000
     13       7.7263     -0.00000
     14       8.4599     -0.00000
     15       8.9381      0.00000
     16       9.4330      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6502      1.00000
      2      -4.7006      1.00000
      3      -3.3170      1.00000
      4      -1.4755      1.00000
      5      -0.2276      1.00000
      6       0.4764      1.00000
      7       1.3374      1.00000
      8       2.4221      1.00000
      9       3.7927     -0.00065
     10       4.1092     -0.00000
     11       6.2523     -0.00000
     12       6.7098     -0.00000
     13       7.7263     -0.00000
     14       8.4595     -0.00000
     15       8.9446      0.00000
     16       9.4069      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6502      1.00000
      2      -4.7006      1.00000
      3      -3.3170      1.00000
      4      -1.4755      1.00000
      5      -0.2276      1.00000
      6       0.4764      1.00000
      7       1.3374      1.00000
      8       2.4221      1.00000
      9       3.7927     -0.00065
     10       4.1092     -0.00000
     11       6.2523     -0.00000
     12       6.7098     -0.00000
     13       7.7275     -0.00000
     14       8.4595     -0.00000
     15       8.9429      0.00000
     16       9.5495      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6502      1.00000
      2      -4.7006      1.00000
      3      -3.3170      1.00000
      4      -1.4755      1.00000
      5      -0.2276      1.00000
      6       0.4764      1.00000
      7       1.3374      1.00000
      8       2.4221      1.00000
      9       3.7927     -0.00065
     10       4.1092     -0.00000
     11       6.2523     -0.00000
     12       6.7098     -0.00000
     13       7.7263     -0.00000
     14       8.4604     -0.00000
     15       8.9397      0.00000
     16       9.6858      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1715      1.00000
      2      -3.1432      1.00000
      3      -2.2210      1.00000
      4      -2.2108      1.00000
      5      -1.0755      1.00000
      6      -0.6806      1.00000
      7       0.8394      1.00000
      8       1.5978      1.00000
      9       3.5864     -0.02340
     10       3.7352     -0.00233
     11       5.8340     -0.00000
     12       6.2194     -0.00000
     13       7.3968     -0.00000
     14       8.1824     -0.00000
     15       9.0070      0.00000
     16       9.2949      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1715      1.00000
      2      -3.1432      1.00000
      3      -2.2210      1.00000
      4      -2.2108      1.00000
      5      -1.0755      1.00000
      6      -0.6806      1.00000
      7       0.8394      1.00000
      8       1.5978      1.00000
      9       3.5864     -0.02340
     10       3.7352     -0.00233
     11       5.8340     -0.00000
     12       6.2194     -0.00000
     13       7.3968     -0.00000
     14       8.1824     -0.00000
     15       9.0042      0.00000
     16       9.2933      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1715      1.00000
      2      -3.1432      1.00000
      3      -2.2210      1.00000
      4      -2.2108      1.00000
      5      -1.0755      1.00000
      6      -0.6806      1.00000
      7       0.8394      1.00000
      8       1.5978      1.00000
      9       3.5864     -0.02340
     10       3.7353     -0.00233
     11       5.8340     -0.00000
     12       6.2194     -0.00000
     13       7.3968     -0.00000
     14       8.1824     -0.00000
     15       9.0042      0.00000
     16       9.2906      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8901      1.00000
      2      -6.9464      1.00000
      3      -5.5658      1.00000
      4      -3.6871      1.00000
      5      -1.2150      1.00000
      6       1.4359      1.00000
      7       4.3282     -0.00000
      8       5.4851     -0.00000
      9       5.8749     -0.00000
     10       6.5029     -0.00000
     11       6.8016     -0.00000
     12       7.3089     -0.00000
     13       7.7836     -0.00000
     14       7.8901     -0.00000
     15       8.0280     -0.00000
     16       9.7948      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8901      1.00000
      2      -6.9464      1.00000
      3      -5.5658      1.00000
      4      -3.6871      1.00000
      5      -1.2150      1.00000
      6       1.4359      1.00000
      7       4.3282     -0.00000
      8       5.4851     -0.00000
      9       5.8749     -0.00000
     10       6.5029     -0.00000
     11       6.8016     -0.00000
     12       7.3089     -0.00000
     13       7.7836     -0.00000
     14       7.8901     -0.00000
     15       8.0279     -0.00000
     16       9.7240      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8901      1.00000
      2      -6.9464      1.00000
      3      -5.5658      1.00000
      4      -3.6871      1.00000
      5      -1.2150      1.00000
      6       1.4359      1.00000
      7       4.3282     -0.00000
      8       5.4851     -0.00000
      9       5.8749     -0.00000
     10       6.5029     -0.00000
     11       6.8016     -0.00000
     12       7.3089     -0.00000
     13       7.7836     -0.00000
     14       7.8901     -0.00000
     15       8.0279     -0.00000
     16       9.5026      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1478      1.00000
      2      -5.2002      1.00000
      3      -3.8147      1.00000
      4      -1.9504      1.00000
      5       0.4341      1.00000
      6       1.9434      1.00000
      7       2.7870      1.00176
      8       3.5267     -0.03479
      9       4.4462     -0.00000
     10       4.6321     -0.00000
     11       5.5043     -0.00000
     12       6.0777     -0.00000
     13       6.6436     -0.00000
     14       7.1713     -0.00000
     15       8.4687     -0.00000
     16       8.8503      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1478      1.00000
      2      -5.2002      1.00000
      3      -3.8147      1.00000
      4      -1.9504      1.00000
      5       0.4341      1.00000
      6       1.9434      1.00000
      7       2.7870      1.00176
      8       3.5267     -0.03479
      9       4.4462     -0.00000
     10       4.6321     -0.00000
     11       5.5043     -0.00000
     12       6.0777     -0.00000
     13       6.6436     -0.00000
     14       7.1713     -0.00000
     15       8.5750     -0.00000
     16       9.1646      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1478      1.00000
      2      -5.2002      1.00000
      3      -3.8147      1.00000
      4      -1.9504      1.00000
      5       0.4341      1.00000
      6       1.9434      1.00000
      7       2.7870      1.00176
      8       3.5267     -0.03479
      9       4.4462     -0.00000
     10       4.6321     -0.00000
     11       5.5043     -0.00000
     12       6.0777     -0.00000
     13       6.6436     -0.00000
     14       7.1713     -0.00000
     15       8.5436     -0.00000
     16       8.9700      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1478      1.00000
      2      -5.2002      1.00000
      3      -3.8147      1.00000
      4      -1.9504      1.00000
      5       0.4341      1.00000
      6       1.9434      1.00000
      7       2.7870      1.00176
      8       3.5267     -0.03479
      9       4.4462     -0.00000
     10       4.6321     -0.00000
     11       5.5043     -0.00000
     12       6.0777     -0.00000
     13       6.6436     -0.00000
     14       7.1713     -0.00000
     15       8.4695     -0.00000
     16       8.8360      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1478      1.00000
      2      -5.2002      1.00000
      3      -3.8147      1.00000
      4      -1.9504      1.00000
      5       0.4341      1.00000
      6       1.9434      1.00000
      7       2.7870      1.00176
      8       3.5267     -0.03479
      9       4.4462     -0.00000
     10       4.6321     -0.00000
     11       5.5043     -0.00000
     12       6.0777     -0.00000
     13       6.6436     -0.00000
     14       7.1714     -0.00000
     15       8.4745     -0.00000
     16       9.0321      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1478      1.00000
      2      -5.2002      1.00000
      3      -3.8147      1.00000
      4      -1.9504      1.00000
      5       0.4341      1.00000
      6       1.9434      1.00000
      7       2.7870      1.00176
      8       3.5267     -0.03479
      9       4.4462     -0.00000
     10       4.6321     -0.00000
     11       5.5043     -0.00000
     12       6.0777     -0.00000
     13       6.6436     -0.00000
     14       7.1713     -0.00000
     15       8.7959      0.00000
     16       9.1886      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9012      1.00000
      2      -2.9554      1.00000
      3      -1.5907      1.00000
      4      -1.1691      1.00000
      5      -0.3288      1.00000
      6       0.1989      1.00000
      7       1.3168      1.00000
      8       2.8111      1.00287
      9       3.1868      0.81382
     10       4.1113     -0.00000
     11       4.8290     -0.00000
     12       5.6176     -0.00000
     13       5.8925     -0.00000
     14       6.7878     -0.00000
     15       7.9252     -0.00000
     16       8.2956     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9012      1.00000
      2      -2.9554      1.00000
      3      -1.5907      1.00000
      4      -1.1691      1.00000
      5      -0.3287      1.00000
      6       0.1989      1.00000
      7       1.3168      1.00000
      8       2.8111      1.00287
      9       3.1867      0.81383
     10       4.1113     -0.00000
     11       4.8290     -0.00000
     12       5.6176     -0.00000
     13       5.8925     -0.00000
     14       6.7878     -0.00000
     15       7.9227     -0.00000
     16       8.3789     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9012      1.00000
      2      -2.9554      1.00000
      3      -1.5907      1.00000
      4      -1.1691      1.00000
      5      -0.3288      1.00000
      6       0.1989      1.00000
      7       1.3168      1.00000
      8       2.8111      1.00287
      9       3.1868      0.81382
     10       4.1113     -0.00000
     11       4.8290     -0.00000
     12       5.6176     -0.00000
     13       5.8925     -0.00000
     14       6.7878     -0.00000
     15       7.9219     -0.00000
     16       8.3193     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9012      1.00000
      2      -2.9554      1.00000
      3      -1.5907      1.00000
      4      -1.1691      1.00000
      5      -0.3288      1.00000
      6       0.1989      1.00000
      7       1.3168      1.00000
      8       2.8111      1.00287
      9       3.1868      0.81382
     10       4.1113     -0.00000
     11       4.8290     -0.00000
     12       5.6176     -0.00000
     13       5.8925     -0.00000
     14       6.7878     -0.00000
     15       7.9237     -0.00000
     16       8.4225     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9012      1.00000
      2      -2.9554      1.00000
      3      -1.5907      1.00000
      4      -1.1691      1.00000
      5      -0.3288      1.00000
      6       0.1989      1.00000
      7       1.3168      1.00000
      8       2.8111      1.00287
      9       3.1868      0.81381
     10       4.1113     -0.00000
     11       4.8290     -0.00000
     12       5.6176     -0.00000
     13       5.8925     -0.00000
     14       6.7878     -0.00000
     15       7.9238     -0.00000
     16       8.3603     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9012      1.00000
      2      -2.9554      1.00000
      3      -1.5907      1.00000
      4      -1.1691      1.00000
      5      -0.3287      1.00000
      6       0.1989      1.00000
      7       1.3168      1.00000
      8       2.8111      1.00287
      9       3.1867      0.81383
     10       4.1113     -0.00000
     11       4.8290     -0.00000
     12       5.6176     -0.00000
     13       5.8925     -0.00000
     14       6.7878     -0.00000
     15       7.9340     -0.00000
     16       8.3945     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1492      1.00000
      2      -3.2034      1.00000
      3      -1.8269      1.00000
      4      -0.0440      1.00000
      5       1.2441      1.00000
      6       1.2535      1.00000
      7       1.7611      1.00000
      8       2.1849      1.00000
      9       2.9239      1.01766
     10       3.4449     -0.00912
     11       4.2076     -0.00000
     12       5.3054     -0.00000
     13       5.3700     -0.00000
     14       6.0333     -0.00000
     15       7.8791     -0.00000
     16       8.0117     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1492      1.00000
      2      -3.2034      1.00000
      3      -1.8269      1.00000
      4      -0.0440      1.00000
      5       1.2441      1.00000
      6       1.2535      1.00000
      7       1.7611      1.00000
      8       2.1849      1.00000
      9       2.9239      1.01767
     10       3.4449     -0.00912
     11       4.2076     -0.00000
     12       5.3054     -0.00000
     13       5.3700     -0.00000
     14       6.0333     -0.00000
     15       7.8570     -0.00000
     16       7.9217     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1492      1.00000
      2      -3.2034      1.00000
      3      -1.8269      1.00000
      4      -0.0440      1.00000
      5       1.2441      1.00000
      6       1.2535      1.00000
      7       1.7611      1.00000
      8       2.1849      1.00000
      9       2.9239      1.01767
     10       3.4449     -0.00912
     11       4.2076     -0.00000
     12       5.3054     -0.00000
     13       5.3700     -0.00000
     14       6.0333     -0.00000
     15       7.8812     -0.00000
     16       7.9330     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6712      1.00000
      2      -1.6402      1.00000
      3      -0.7496      1.00000
      4      -0.7195      1.00000
      5       0.3746      1.00000
      6       0.7451      1.00000
      7       1.0434      1.00000
      8       1.7864      1.00000
      9       2.3342      1.00000
     10       2.5981      1.00001
     11       3.9181     -0.00002
     12       5.2051     -0.00000
     13       5.4274     -0.00000
     14       5.6157     -0.00000
     15       7.3082     -0.00000
     16       7.6733     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6712      1.00000
      2      -1.6402      1.00000
      3      -0.7496      1.00000
      4      -0.7195      1.00000
      5       0.3746      1.00000
      6       0.7451      1.00000
      7       1.0434      1.00000
      8       1.7864      1.00000
      9       2.3342      1.00000
     10       2.5981      1.00001
     11       3.9181     -0.00002
     12       5.2051     -0.00000
     13       5.4274     -0.00000
     14       5.6157     -0.00000
     15       7.3076     -0.00000
     16       7.6347     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6712      1.00000
      2      -1.6402      1.00000
      3      -0.7496      1.00000
      4      -0.7195      1.00000
      5       0.3746      1.00000
      6       0.7451      1.00000
      7       1.0434      1.00000
      8       1.7864      1.00000
      9       2.3342      1.00000
     10       2.5981      1.00001
     11       3.9181     -0.00002
     12       5.2051     -0.00000
     13       5.4274     -0.00000
     14       5.6157     -0.00000
     15       7.3060     -0.00000
     16       7.6445     -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
  8.063  13.763  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.763  23.488  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.063  13.763  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.763  23.488  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.296 -62.114   0.000  -0.069   0.000  -0.000  -0.024  -0.000
-62.114  33.176  -0.000   0.028  -0.000   0.000   0.014   0.000
  0.000  -0.000   2.118   0.000  -0.000  -0.328  -0.000   0.000
 -0.069   0.028   0.000   1.655   0.000  -0.000  -0.254  -0.000
  0.000  -0.000  -0.000   0.000   2.118   0.000  -0.000  -0.328
 -0.000   0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
 -0.024   0.014  -0.000  -0.254  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.328  -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      0.0011: real time      0.0011
    FORHF :  cpu time    195.5104: real time    196.2108
    FORNL :  cpu time      0.2594: real time      0.2613
    FORCOR:  cpu time      1.2503: real time      1.2534
    OFIELD:  cpu time      0.0002: real time      0.0002

 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
 -----------------------------------------------------------------------------------------------
   0.106E-04 0.680E-05 0.183E+03   0.507E-13 0.260E-13 -.182E+03   -.100E-04 -.612E-05 -.124E+01
   0.337E-05 0.629E-06 0.915E+02   -.453E-16 0.506E-14 -.917E+02   -.397E-05 -.166E-05 0.304E+00
   -.179E-05 -.492E-06 -.290E+00   -.149E-12 -.900E-13 0.323E+00   0.378E-05 0.111E-05 -.713E-01
   0.394E-05 0.792E-05 -.930E+02   0.144E-12 0.854E-13 0.929E+02   0.236E-05 -.862E-05 0.266E-01
   0.514E-05 0.854E-05 -.182E+03   -.420E-13 -.230E-13 0.181E+03   -.632E-05 -.964E-05 0.969E+00
 -----------------------------------------------------------------------------------------------
   0.226E-04 0.248E-04 0.449E-02   0.439E-14 0.346E-14 -.568E-13   -.142E-04 -.249E-04 -.790E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001      0.000001     -0.088423
      0.00000      0.00000      2.33311        -0.000002     -0.000001      0.158295
      1.42873      0.82488      4.65496        -0.000000      0.000000     -0.035523
      2.85746      1.64976      6.96380         0.000006      0.000000     -0.020459
      0.00000      0.00000      9.34746        -0.000002     -0.000000     -0.013890
 -----------------------------------------------------------------------------------
    total drift:                                0.000008     -0.000001     -0.002943


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88740411 eV

  energy  without entropy=      -13.88697512  energy(sigma->0) =      -13.88726111
 
 d Force = 0.2755661E-03[ 0.256E-03, 0.295E-03]  d Energy = 0.3045273E-03-0.290E-04
 d Force =-0.4362951E+00[-0.437E+00,-0.436E+00]  d Ewald  =-0.4362951E+00 0.107E-07


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


    POTLOK:  cpu time      1.2507: real time      1.2539


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.904E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  19.1728
 eigenvalue spectrum of G is 19.1728


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


    WAVPRE:  cpu time      0.0040: real time      0.5027
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0575: real time      0.0577
    POTLOK:  cpu time      1.2509: real time      1.2540
    EDDIAG:  cpu time    251.9672: real time    252.9130
    CHARGE:  cpu time      0.1416: real time      0.1423
 writing wavefunctions
     LOOP+:  cpu time   3764.5336: real time   3779.2722


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


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7950: real time      0.7968
    TRIAL :  cpu time    253.1382: real time    254.0720
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1435: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time    254.5411: real time    255.4795

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2146050E-01  (-0.7652265E-02)
 number of electron      15.0000000 magnetization      -0.0000009
 augmentation part       -0.0015020 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.95875061
  -Hartree energ DENC   =      -708.81466298
  -exchange      EXHF   =        33.33085374
  -V(xc)+E(xc)   XCENC  =       -83.53380458
  PAW double counting   =    101264.93144322  -101163.97849109
  entropy T*S    EENTRO =         0.00117820
  eigenvalues    EBANDS =       -34.34257733
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.86593790 eV

  energy without entropy =      -13.86711610  energy(sigma->0) =      -13.86633064
  exchange ACFDT corr.  =        -0.00246657  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4560: real time      0.4575
    SETDIJ:  cpu time      0.7979: real time      0.7997
    TRIAL :  cpu time    253.0487: real time    253.9778
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1425: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time    254.4478: real time    255.3808

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6709250E-02  (-0.7805380E-02)
 number of electron      15.0000000 magnetization      -0.0000010
 augmentation part       -0.0014560 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.95875061
  -Hartree energ DENC   =      -708.68718742
  -exchange      EXHF   =        33.33008358
  -V(xc)+E(xc)   XCENC  =       -83.53429446
  PAW double counting   =    101239.09635298  -101138.14334221
  entropy T*S    EENTRO =         0.00120368
  eigenvalues    EBANDS =       -34.47557267
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.87264716 eV

  energy without entropy =      -13.87385083  energy(sigma->0) =      -13.87304838
  exchange ACFDT corr.  =        -0.00245740  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4588
    SETDIJ:  cpu time      0.7959: real time      0.7975
    TRIAL :  cpu time    251.8472: real time    252.7734
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1423: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time    253.2454: real time    254.1755

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6439003E-02  (-0.4946271E-02)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0014157 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.95875061
  -Hartree energ DENC   =      -708.54639409
  -exchange      EXHF   =        33.32957962
  -V(xc)+E(xc)   XCENC  =       -83.53474481
  PAW double counting   =    101215.89713875  -101114.94406510
  entropy T*S    EENTRO =         0.00122293
  eigenvalues    EBANDS =       -34.62193907
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.87908616 eV

  energy without entropy =      -13.88030909  energy(sigma->0) =      -13.87949380
  exchange ACFDT corr.  =        -0.00245159  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4588
    SETDIJ:  cpu time      0.7949: real time      0.7965
    TRIAL :  cpu time    252.3552: real time    253.2705
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1427: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time    253.7529: real time    254.6720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3954589E-02  (-0.2631443E-02)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0013794 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.95875061
  -Hartree energ DENC   =      -708.44818107
  -exchange      EXHF   =        33.32973166
  -V(xc)+E(xc)   XCENC  =       -83.53491247
  PAW double counting   =    101213.11319493  -101112.16015821
  entropy T*S    EENTRO =         0.00124419
  eigenvalues    EBANDS =       -34.72407337
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88304075 eV

  energy without entropy =      -13.88428494  energy(sigma->0) =      -13.88345548
  exchange ACFDT corr.  =        -0.00243641  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.7965: real time      0.7981
    TRIAL :  cpu time    252.5719: real time    253.4928
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1428: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time    253.9709: real time    254.8955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2050350E-02  (-0.1312209E-02)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0013438 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.95875061
  -Hartree energ DENC   =      -708.44082941
  -exchange      EXHF   =        33.33046883
  -V(xc)+E(xc)   XCENC  =       -83.53478369
  PAW double counting   =    101233.92868930  -101132.97568645
  entropy T*S    EENTRO =         0.00127243
  eigenvalues    EBANDS =       -34.73432873
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88509110 eV

  energy without entropy =      -13.88636353  energy(sigma->0) =      -13.88551524
  exchange ACFDT corr.  =        -0.00241737  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4553: real time      0.4567
    SETDIJ:  cpu time      0.7957: real time      0.7974
    TRIAL :  cpu time    252.5082: real time    253.4308
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1420: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time    253.9039: real time    254.8302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1011372E-02  (-0.6651513E-03)
 number of electron      15.0000000 magnetization       0.0000003
 augmentation part       -0.0013094 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.95875061
  -Hartree energ DENC   =      -708.50499234
  -exchange      EXHF   =        33.33139702
  -V(xc)+E(xc)   XCENC  =       -83.53450970
  PAW double counting   =    101272.94610576  -101171.99319864
  entropy T*S    EENTRO =         0.00129522
  eigenvalues    EBANDS =       -34.67231187
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88610247 eV

  energy without entropy =      -13.88739769  energy(sigma->0) =      -13.88653421
  exchange ACFDT corr.  =        -0.00239670  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.7970: real time      0.7987
    TRIAL :  cpu time    253.2384: real time    254.1669
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1415: real time      0.1421
    --------------------------------------------
      LOOP:  cpu time    254.6366: real time    255.5689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5249516E-03  (-0.3870562E-03)
 number of electron      15.0000000 magnetization       0.0000008
 augmentation part       -0.0012777 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.95875061
  -Hartree energ DENC   =      -708.56714618
  -exchange      EXHF   =        33.33207655
  -V(xc)+E(xc)   XCENC  =       -83.53426829
  PAW double counting   =    101322.28897135  -101221.33606560
  entropy T*S    EENTRO =         0.00131113
  eigenvalues    EBANDS =       -34.61162533
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88662742 eV

  energy without entropy =      -13.88793855  energy(sigma->0) =      -13.88706446
  exchange ACFDT corr.  =        -0.00238022  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7956: real time      0.7973
    TRIAL :  cpu time    253.2276: real time    254.1516
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1433: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time    254.6269: real time    255.5546

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3159306E-03  (-0.2473815E-03)
 number of electron      15.0000000 magnetization       0.0000012
 augmentation part       -0.0012486 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.95875061
  -Hartree energ DENC   =      -708.59446951
  -exchange      EXHF   =        33.33239180
  -V(xc)+E(xc)   XCENC  =       -83.53414501
  PAW double counting   =    101374.44636755  -101273.49347133
  entropy T*S    EENTRO =         0.00132415
  eigenvalues    EBANDS =       -34.58506284
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88694335 eV

  energy without entropy =      -13.88826750  energy(sigma->0) =      -13.88738473
  exchange ACFDT corr.  =        -0.00236887  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      0.7955: real time      0.7971
    TRIAL :  cpu time    253.2566: real time    254.1774
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1420: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time    254.6542: real time    255.5787

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2041936E-03  (-0.1507144E-03)
 number of electron      15.0000000 magnetization       0.0000016
 augmentation part       -0.0012213 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.95875061
  -Hartree energ DENC   =      -708.59468279
  -exchange      EXHF   =        33.33242574
  -V(xc)+E(xc)   XCENC  =       -83.53413068
  PAW double counting   =    101425.08440264  -101324.13150303
  entropy T*S    EENTRO =         0.00133467
  eigenvalues    EBANDS =       -34.58511843
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88714755 eV

  energy without entropy =      -13.88848222  energy(sigma->0) =      -13.88759244
  exchange ACFDT corr.  =        -0.00236084  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4586
    SETDIJ:  cpu time      0.7947: real time      0.7963
    TRIAL :  cpu time    253.4931: real time    254.4176
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1439: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time    254.8916: real time    255.8198

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1229595E-03  (-0.8330407E-04)
 number of electron      15.0000000 magnetization       0.0000019
 augmentation part       -0.0011962 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.95875061
  -Hartree energ DENC   =      -708.58364140
  -exchange      EXHF   =        33.33231391
  -V(xc)+E(xc)   XCENC  =       -83.53417025
  PAW double counting   =    101473.34468223  -101372.39178411
  entropy T*S    EENTRO =         0.00134440
  eigenvalues    EBANDS =       -34.59614041
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88727050 eV

  energy without entropy =      -13.88861491  energy(sigma->0) =      -13.88771864
  exchange ACFDT corr.  =        -0.00235499  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.7968: real time      0.7985
    TRIAL :  cpu time    253.3221: real time    254.2543
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1429: real time      0.1436
    --------------------------------------------
      LOOP:  cpu time    254.7215: real time    255.6575

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6617865E-04  (-0.4113610E-04)
 number of electron      15.0000000 magnetization       0.0000021
 augmentation part       -0.0011745 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.95875061
  -Hartree energ DENC   =      -708.57523112
  -exchange      EXHF   =        33.33220435
  -V(xc)+E(xc)   XCENC  =       -83.53421252
  PAW double counting   =    101518.35440702  -101417.40150412
  entropy T*S    EENTRO =         0.00135371
  eigenvalues    EBANDS =       -34.60447956
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88733668 eV

  energy without entropy =      -13.88869039  energy(sigma->0) =      -13.88778792
  exchange ACFDT corr.  =        -0.00235001  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.7993: real time      0.8009
    TRIAL :  cpu time    253.2666: real time    254.1935
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1424: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time    254.6680: real time    255.5987

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3203946E-04  (-0.1914447E-04)
 number of electron      15.0000000 magnetization       0.0000023
 augmentation part       -0.0011571 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.95875061
  -Hartree energ DENC   =      -708.57287500
  -exchange      EXHF   =        33.33216910
  -V(xc)+E(xc)   XCENC  =       -83.53423084
  PAW double counting   =    101558.46356562  -101457.51067810
  entropy T*S    EENTRO =         0.00136122
  eigenvalues    EBANDS =       -34.60680807
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88736872 eV

  energy without entropy =      -13.88872994  energy(sigma->0) =      -13.88782246
  exchange ACFDT corr.  =        -0.00234536  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4583
    SETDIJ:  cpu time      0.7956: real time      0.7972
    TRIAL :  cpu time    252.3291: real time    253.2551
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1430: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time    253.7272: real time    254.6569

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1490582E-04  (-0.9335249E-05)
 number of electron      15.0000000 magnetization       0.0000024
 augmentation part       -0.0011437 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.95875061
  -Hartree energ DENC   =      -708.57276968
  -exchange      EXHF   =        33.33218716
  -V(xc)+E(xc)   XCENC  =       -83.53423264
  PAW double counting   =    101592.73328315  -101491.78038106
  entropy T*S    EENTRO =         0.00136733
  eigenvalues    EBANDS =       -34.60696664
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88738363 eV

  energy without entropy =      -13.88875096  energy(sigma->0) =      -13.88783941
  exchange ACFDT corr.  =        -0.00234138  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4567: real time      0.4581
    SETDIJ:  cpu time      0.7965: real time      0.7982
    TRIAL :  cpu time    253.2868: real time    254.2128
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    251.3111: real time    252.2308
    CHARGE:  cpu time      0.1429: real time      0.1436
    --------------------------------------------
      LOOP:  cpu time    505.9967: real time    507.8462

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7415033E-05  (-0.5285172E-05)
 number of electron      15.0000000 magnetization       0.0000025
 augmentation part       -0.0011339 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.95875061
  -Hartree energ DENC   =      -708.57393913
  -exchange      EXHF   =        33.33226337
  -V(xc)+E(xc)   XCENC  =       -83.53422827
  PAW double counting   =    101621.01112865  -101520.05823266
  entropy T*S    EENTRO =         0.00137252
  eigenvalues    EBANDS =       -34.60584853
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88739104 eV

  energy without entropy =      -13.88876356  energy(sigma->0) =      -13.88784855
  exchange ACFDT corr.  =        -0.00233806  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0988


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7912       2 -69.6885       3 -69.7509       4 -69.7107       5 -69.8341
 
 
 
 E-fermi :   3.2547     XC(G=0):  -5.1128     alpha+bet : -8.9779

 Fermi energy:         3.2547461580

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8878      1.00000
      2      -9.9065      1.00000
      3      -8.5514      1.00000
      4      -6.7173      1.00000
      5      -4.2440      1.00000
      6      -1.5036      1.00000
      7       1.7697      1.00000
      8       4.6618     -0.00000
      9       5.3539     -0.00000
     10       7.9081     -0.00000
     11       8.0015     -0.00000
     12      11.8828      0.00000
     13      12.2059      0.00000
     14      16.0588      0.00000
     15      16.1376      0.00000
     16      16.2983      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6401      1.00000
      2      -9.6582      1.00000
      3      -8.3018      1.00000
      4      -6.4660      1.00000
      5      -3.9874      1.00000
      6      -1.2528      1.00000
      7       2.0239      1.00000
      8       4.8800     -0.00000
      9       5.5616     -0.00000
     10       8.1075     -0.00000
     11       8.1972     -0.00000
     12      12.0208      0.00000
     13      12.3023      0.00000
     14      12.8287      0.00000
     15      13.6291      0.00000
     16      14.1777      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6401      1.00000
      2      -9.6582      1.00000
      3      -8.3018      1.00000
      4      -6.4660      1.00000
      5      -3.9874      1.00000
      6      -1.2528      1.00000
      7       2.0239      1.00000
      8       4.8800     -0.00000
      9       5.5616     -0.00000
     10       8.1075     -0.00000
     11       8.1972     -0.00000
     12      12.0208      0.00000
     13      12.3023      0.00000
     14      12.8287      0.00000
     15      13.6294      0.00000
     16      14.2260      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6401      1.00000
      2      -9.6582      1.00000
      3      -8.3018      1.00000
      4      -6.4660      1.00000
      5      -3.9874      1.00000
      6      -1.2528      1.00000
      7       2.0239      1.00000
      8       4.8800     -0.00000
      9       5.5616     -0.00000
     10       8.1075     -0.00000
     11       8.1972     -0.00000
     12      12.0208      0.00000
     13      12.3022      0.00000
     14      12.8286      0.00000
     15      13.6293      0.00000
     16      14.4639      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8970      1.00000
      2      -8.9129      1.00000
      3      -7.5527      1.00000
      4      -5.7125      1.00000
      5      -3.2203      1.00000
      6      -0.5041      1.00000
      7       2.7592      1.00125
      8       5.5054     -0.00000
      9       6.1754     -0.00000
     10       8.3839     -0.00000
     11       8.7433      0.00000
     12       9.2806      0.00000
     13       9.7548      0.00000
     14      10.8295      0.00000
     15      12.2833      0.00000
     16      12.6294      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8970      1.00000
      2      -8.9129      1.00000
      3      -7.5527      1.00000
      4      -5.7125      1.00000
      5      -3.2203      1.00000
      6      -0.5041      1.00000
      7       2.7592      1.00125
      8       5.5054     -0.00000
      9       6.1754     -0.00000
     10       8.3839     -0.00000
     11       8.7433      0.00000
     12       9.2806      0.00000
     13       9.7549      0.00000
     14      10.8295      0.00000
     15      12.4867      0.00000
     16      12.6368      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8970      1.00000
      2      -8.9129      1.00000
      3      -7.5527      1.00000
      4      -5.7125      1.00000
      5      -3.2203      1.00000
      6      -0.5041      1.00000
      7       2.7592      1.00125
      8       5.5054     -0.00000
      9       6.1754     -0.00000
     10       8.3839     -0.00000
     11       8.7433      0.00000
     12       9.2806      0.00000
     13       9.7548      0.00000
     14      10.8295      0.00000
     15      12.2768      0.00000
     16      12.6255      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6577      1.00000
      2      -7.6694      1.00000
      3      -6.3029      1.00000
      4      -4.4581      1.00000
      5      -1.9546      1.00000
      6       0.7181      1.00000
      7       3.7610     -0.00102
      8       5.0206     -0.00000
      9       6.0006     -0.00000
     10       6.7081     -0.00000
     11       7.1850     -0.00000
     12       7.3408     -0.00000
     13       8.7969      0.00000
     14       9.7193      0.00000
     15       9.9637      0.00000
     16      11.2887      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6577      1.00000
      2      -7.6694      1.00000
      3      -6.3029      1.00000
      4      -4.4581      1.00000
      5      -1.9546      1.00000
      6       0.7181      1.00000
      7       3.7610     -0.00102
      8       5.0206     -0.00000
      9       6.0006     -0.00000
     10       6.7081     -0.00000
     11       7.1850     -0.00000
     12       7.3408     -0.00000
     13       8.7969      0.00000
     14       9.7191      0.00000
     15       9.9635      0.00000
     16      10.8756      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6577      1.00000
      2      -7.6694      1.00000
      3      -6.3029      1.00000
      4      -4.4581      1.00000
      5      -1.9546      1.00000
      6       0.7181      1.00000
      7       3.7610     -0.00102
      8       5.0206     -0.00000
      9       6.0006     -0.00000
     10       6.7081     -0.00000
     11       7.1850     -0.00000
     12       7.3408     -0.00000
     13       8.7969      0.00000
     14       9.7191      0.00000
     15       9.9635      0.00000
     16      10.8758      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9193      1.00000
      2      -5.9245      1.00000
      3      -4.5514      1.00000
      4      -2.7124      1.00000
      5      -0.2731      1.00000
      6       1.1956      1.00000
      7       2.1191      1.00000
      8       2.8808      1.01187
      9       3.7960     -0.00044
     10       5.4626     -0.00000
     11       5.7205     -0.00000
     12       7.7282     -0.00000
     13       8.1941     -0.00000
     14       8.6797     -0.00000
     15       9.9716      0.00000
     16      11.0475      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9193      1.00000
      2      -5.9245      1.00000
      3      -4.5514      1.00000
      4      -2.7124      1.00000
      5      -0.2731      1.00000
      6       1.1956      1.00000
      7       2.1191      1.00000
      8       2.8808      1.01187
      9       3.7960     -0.00044
     10       5.4626     -0.00000
     11       5.7205     -0.00000
     12       7.7282     -0.00000
     13       8.1941     -0.00000
     14       8.6797     -0.00000
     15       9.9747      0.00000
     16      10.9666      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9193      1.00000
      2      -5.9245      1.00000
      3      -4.5514      1.00000
      4      -2.7124      1.00000
      5      -0.2731      1.00000
      6       1.1956      1.00000
      7       2.1191      1.00000
      8       2.8808      1.01187
      9       3.7960     -0.00044
     10       5.4626     -0.00000
     11       5.7205     -0.00000
     12       7.7282     -0.00000
     13       8.1941     -0.00000
     14       8.6797     -0.00000
     15       9.9682      0.00000
     16      10.9176      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6780      1.00000
      2      -3.6784      1.00000
      3      -2.3189      1.00000
      4      -1.9464      1.00000
      5      -1.0439      1.00000
      6      -0.5259      1.00000
      7       0.5970      1.00000
      8       2.1840      1.00000
      9       2.5860      1.00001
     10       4.6672     -0.00000
     11       4.8770     -0.00000
     12       7.1633     -0.00000
     13       7.6496     -0.00000
     14       9.7857      0.00000
     15       9.9911      0.00000
     16      10.4999      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6780      1.00000
      2      -3.6784      1.00000
      3      -2.3189      1.00000
      4      -1.9464      1.00000
      5      -1.0439      1.00000
      6      -0.5259      1.00000
      7       0.5970      1.00000
      8       2.1840      1.00000
      9       2.5859      1.00001
     10       4.6672     -0.00000
     11       4.8770     -0.00000
     12       7.1633     -0.00000
     13       7.6496     -0.00000
     14       9.7848      0.00000
     15       9.9926      0.00000
     16      10.5047      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6780      1.00000
      2      -3.6784      1.00000
      3      -2.3189      1.00000
      4      -1.9464      1.00000
      5      -1.0439      1.00000
      6      -0.5259      1.00000
      7       0.5970      1.00000
      8       2.1840      1.00000
      9       2.5859      1.00001
     10       4.6672     -0.00000
     11       4.8770     -0.00000
     12       7.1633     -0.00000
     13       7.6496     -0.00000
     14       9.7850      0.00000
     15       9.9873      0.00000
     16      10.5043      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1448      1.00000
      2      -9.1614      1.00000
      3      -7.8024      1.00000
      4      -5.9636      1.00000
      5      -3.4756      1.00000
      6      -0.7529      1.00000
      7       2.5196      1.00000
      8       5.3056     -0.00000
      9       5.9736     -0.00000
     10       8.4868     -0.00000
     11       8.5511     -0.00000
     12      10.9752      0.00000
     13      11.0170      0.00000
     14      11.5620      0.00000
     15      11.7265      0.00000
     16      12.6168      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1448      1.00000
      2      -9.1614      1.00000
      3      -7.8024      1.00000
      4      -5.9636      1.00000
      5      -3.4756      1.00000
      6      -0.7529      1.00000
      7       2.5196      1.00000
      8       5.3056     -0.00000
      9       5.9736     -0.00000
     10       8.4868     -0.00000
     11       8.5511     -0.00000
     12      10.9745      0.00000
     13      11.0178      0.00000
     14      11.5644      0.00000
     15      11.7361      0.00000
     16      12.5877      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1448      1.00000
      2      -9.1614      1.00000
      3      -7.8024      1.00000
      4      -5.9636      1.00000
      5      -3.4756      1.00000
      6      -0.7529      1.00000
      7       2.5196      1.00000
      8       5.3056     -0.00000
      9       5.9736     -0.00000
     10       8.4868     -0.00000
     11       8.5511     -0.00000
     12      10.9744      0.00000
     13      11.0180      0.00000
     14      11.5646      0.00000
     15      11.7396      0.00000
     16      12.6044      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1536      1.00000
      2      -8.1671      1.00000
      3      -6.8031      1.00000
      4      -4.9597      1.00000
      5      -2.4585      1.00000
      6       0.2366      1.00000
      7       3.4451     -0.01875
      8       5.9972     -0.00000
      9       6.7201     -0.00000
     10       7.2844     -0.00000
     11       7.9507     -0.00000
     12       8.9621      0.00000
     13       9.1805      0.00000
     14       9.5890      0.00000
     15       9.8131      0.00000
     16      10.2788      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1536      1.00000
      2      -8.1671      1.00000
      3      -6.8031      1.00000
      4      -4.9597      1.00000
      5      -2.4585      1.00000
      6       0.2366      1.00000
      7       3.4451     -0.01876
      8       5.9972     -0.00000
      9       6.7201     -0.00000
     10       7.2844     -0.00000
     11       7.9506     -0.00000
     12       8.9622      0.00000
     13       9.1805      0.00000
     14       9.5896      0.00000
     15       9.8130      0.00000
     16      10.2807      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1536      1.00000
      2      -8.1671      1.00000
      3      -6.8031      1.00000
      4      -4.9597      1.00000
      5      -2.4585      1.00000
      6       0.2366      1.00000
      7       3.4451     -0.01875
      8       5.9972     -0.00000
      9       6.7201     -0.00000
     10       7.2844     -0.00000
     11       7.9506     -0.00000
     12       8.9621      0.00000
     13       9.1805      0.00000
     14       9.5891      0.00000
     15       9.8130      0.00000
     16      10.2818      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1536      1.00000
      2      -8.1671      1.00000
      3      -6.8031      1.00000
      4      -4.9597      1.00000
      5      -2.4585      1.00000
      6       0.2366      1.00000
      7       3.4451     -0.01875
      8       5.9972     -0.00000
      9       6.7201     -0.00000
     10       7.2844     -0.00000
     11       7.9506     -0.00000
     12       8.9621      0.00000
     13       9.1805      0.00000
     14       9.5892      0.00000
     15       9.8129      0.00000
     16      10.2785      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1536      1.00000
      2      -8.1671      1.00000
      3      -6.8031      1.00000
      4      -4.9597      1.00000
      5      -2.4585      1.00000
      6       0.2366      1.00000
      7       3.4451     -0.01875
      8       5.9972     -0.00000
      9       6.7201     -0.00000
     10       7.2844     -0.00000
     11       7.9506     -0.00000
     12       8.9624      0.00000
     13       9.1805      0.00000
     14       9.5893      0.00000
     15       9.8130      0.00000
     16      10.2862      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1536      1.00000
      2      -8.1671      1.00000
      3      -6.8031      1.00000
      4      -4.9597      1.00000
      5      -2.4585      1.00000
      6       0.2366      1.00000
      7       3.4451     -0.01876
      8       5.9972     -0.00000
      9       6.7201     -0.00000
     10       7.2844     -0.00000
     11       7.9506     -0.00000
     12       8.9621      0.00000
     13       9.1805      0.00000
     14       9.5890      0.00000
     15       9.8129      0.00000
     16      10.2787      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6646      1.00000
      2      -6.6729      1.00000
      3      -5.3021      1.00000
      4      -3.4579      1.00000
      5      -0.9634      1.00000
      6       1.6251      1.00000
      7       3.1826      0.78469
      8       4.2514     -0.00000
      9       5.1484     -0.00000
     10       5.6272     -0.00000
     11       7.1539     -0.00000
     12       7.4984     -0.00000
     13       8.0368     -0.00000
     14       8.4939     -0.00000
     15       9.0537      0.00000
     16       9.6565      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6646      1.00000
      2      -6.6729      1.00000
      3      -5.3021      1.00000
      4      -3.4579      1.00000
      5      -0.9634      1.00000
      6       1.6251      1.00000
      7       3.1826      0.78470
      8       4.2514     -0.00000
      9       5.1484     -0.00000
     10       5.6272     -0.00000
     11       7.1539     -0.00000
     12       7.4984     -0.00000
     13       8.0367     -0.00000
     14       8.4938     -0.00000
     15       9.0537      0.00000
     16       9.6558      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6646      1.00000
      2      -6.6729      1.00000
      3      -5.3021      1.00000
      4      -3.4579      1.00000
      5      -0.9634      1.00000
      6       1.6251      1.00000
      7       3.1826      0.78472
      8       4.2514     -0.00000
      9       5.1484     -0.00000
     10       5.6272     -0.00000
     11       7.1539     -0.00000
     12       7.4984     -0.00000
     13       8.0367     -0.00000
     14       8.4937     -0.00000
     15       9.0538      0.00000
     16       9.6561      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6646      1.00000
      2      -6.6729      1.00000
      3      -5.3021      1.00000
      4      -3.4579      1.00000
      5      -0.9634      1.00000
      6       1.6251      1.00000
      7       3.1826      0.78469
      8       4.2514     -0.00000
      9       5.1484     -0.00000
     10       5.6272     -0.00000
     11       7.1539     -0.00000
     12       7.4984     -0.00000
     13       8.0368     -0.00000
     14       8.4939     -0.00000
     15       9.0537      0.00000
     16       9.6560      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6646      1.00000
      2      -6.6729      1.00000
      3      -5.3021      1.00000
      4      -3.4579      1.00000
      5      -0.9634      1.00000
      6       1.6251      1.00000
      7       3.1826      0.78472
      8       4.2514     -0.00000
      9       5.1484     -0.00000
     10       5.6272     -0.00000
     11       7.1539     -0.00000
     12       7.4984     -0.00000
     13       8.0367     -0.00000
     14       8.4936     -0.00000
     15       9.0537      0.00000
     16       9.6580      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6646      1.00000
      2      -6.6729      1.00000
      3      -5.3021      1.00000
      4      -3.4579      1.00000
      5      -0.9634      1.00000
      6       1.6251      1.00000
      7       3.1826      0.78470
      8       4.2514     -0.00000
      9       5.1484     -0.00000
     10       5.6272     -0.00000
     11       7.1539     -0.00000
     12       7.4984     -0.00000
     13       8.0367     -0.00000
     14       8.4936     -0.00000
     15       9.0537      0.00000
     16       9.6651      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6740      1.00000
      2      -4.6760      1.00000
      3      -3.3032      1.00000
      4      -1.4956      1.00000
      5      -0.2548      1.00000
      6       0.4974      1.00000
      7       1.3495      1.00000
      8       2.4349      1.00000
      9       3.7932     -0.00047
     10       4.0890     -0.00000
     11       6.2547     -0.00000
     12       6.7230     -0.00000
     13       7.7164     -0.00000
     14       8.4774     -0.00000
     15       8.9784      0.00000
     16       9.6776      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6740      1.00000
      2      -4.6760      1.00000
      3      -3.3032      1.00000
      4      -1.4956      1.00000
      5      -0.2548      1.00000
      6       0.4974      1.00000
      7       1.3495      1.00000
      8       2.4349      1.00000
      9       3.7932     -0.00047
     10       4.0889     -0.00000
     11       6.2547     -0.00000
     12       6.7230     -0.00000
     13       7.7160     -0.00000
     14       8.4659     -0.00000
     15       9.1394      0.00000
     16       9.7130      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6740      1.00000
      2      -4.6760      1.00000
      3      -3.3032      1.00000
      4      -1.4956      1.00000
      5      -0.2548      1.00000
      6       0.4974      1.00000
      7       1.3495      1.00000
      8       2.4349      1.00000
      9       3.7932     -0.00047
     10       4.0890     -0.00000
     11       6.2547     -0.00000
     12       6.7230     -0.00000
     13       7.7166     -0.00000
     14       8.4653     -0.00000
     15       8.9585      0.00000
     16       9.4149      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6740      1.00000
      2      -4.6760      1.00000
      3      -3.3032      1.00000
      4      -1.4956      1.00000
      5      -0.2548      1.00000
      6       0.4974      1.00000
      7       1.3495      1.00000
      8       2.4349      1.00000
      9       3.7932     -0.00047
     10       4.0890     -0.00000
     11       6.2547     -0.00000
     12       6.7230     -0.00000
     13       7.7165     -0.00000
     14       8.4719     -0.00000
     15       8.9585      0.00000
     16       9.5910      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6740      1.00000
      2      -4.6760      1.00000
      3      -3.3032      1.00000
      4      -1.4956      1.00000
      5      -0.2548      1.00000
      6       0.4974      1.00000
      7       1.3495      1.00000
      8       2.4349      1.00000
      9       3.7932     -0.00047
     10       4.0890     -0.00000
     11       6.2547     -0.00000
     12       6.7230     -0.00000
     13       7.7160     -0.00000
     14       8.4710     -0.00000
     15       8.9823      0.00000
     16       9.5314      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6740      1.00000
      2      -4.6760      1.00000
      3      -3.3032      1.00000
      4      -1.4956      1.00000
      5      -0.2548      1.00000
      6       0.4974      1.00000
      7       1.3495      1.00000
      8       2.4349      1.00000
      9       3.7932     -0.00047
     10       4.0889     -0.00000
     11       6.2547     -0.00000
     12       6.7230     -0.00000
     13       7.7161     -0.00000
     14       8.4654     -0.00000
     15       8.9585      0.00000
     16       9.3942      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1952      1.00000
      2      -3.1697      1.00000
      3      -2.1931      1.00000
      4      -2.1899      1.00000
      5      -1.0590      1.00000
      6      -0.6704      1.00000
      7       0.8190      1.00000
      8       1.5778      1.00000
      9       3.5912     -0.01936
     10       3.7472     -0.00139
     11       5.8288     -0.00000
     12       6.2223     -0.00000
     13       7.3786     -0.00000
     14       8.1985     -0.00000
     15       9.0293      0.00000
     16       9.3258      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1952      1.00000
      2      -3.1697      1.00000
      3      -2.1931      1.00000
      4      -2.1899      1.00000
      5      -1.0590      1.00000
      6      -0.6704      1.00000
      7       0.8190      1.00000
      8       1.5778      1.00000
      9       3.5912     -0.01936
     10       3.7472     -0.00139
     11       5.8288     -0.00000
     12       6.2223     -0.00000
     13       7.3786     -0.00000
     14       8.1985     -0.00000
     15       9.0287      0.00000
     16       9.3088      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1952      1.00000
      2      -3.1697      1.00000
      3      -2.1931      1.00000
      4      -2.1899      1.00000
      5      -1.0590      1.00000
      6      -0.6704      1.00000
      7       0.8190      1.00000
      8       1.5778      1.00000
      9       3.5912     -0.01936
     10       3.7472     -0.00139
     11       5.8288     -0.00000
     12       6.2223     -0.00000
     13       7.3786     -0.00000
     14       8.1986     -0.00000
     15       9.0288      0.00000
     16       9.3134      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9128      1.00000
      2      -6.9223      1.00000
      3      -5.5524      1.00000
      4      -3.7078      1.00000
      5      -1.2065      1.00000
      6       1.4354      1.00000
      7       4.3346     -0.00000
      8       5.4642     -0.00000
      9       5.8641     -0.00000
     10       6.5203     -0.00000
     11       6.8303     -0.00000
     12       7.3078     -0.00000
     13       7.7887     -0.00000
     14       7.8876     -0.00000
     15       8.0351     -0.00000
     16       9.4359      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9128      1.00000
      2      -6.9223      1.00000
      3      -5.5524      1.00000
      4      -3.7078      1.00000
      5      -1.2065      1.00000
      6       1.4354      1.00000
      7       4.3346     -0.00000
      8       5.4642     -0.00000
      9       5.8641     -0.00000
     10       6.5203     -0.00000
     11       6.8303     -0.00000
     12       7.3078     -0.00000
     13       7.7887     -0.00000
     14       7.8876     -0.00000
     15       8.0351     -0.00000
     16       9.5312      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9128      1.00000
      2      -6.9223      1.00000
      3      -5.5524      1.00000
      4      -3.7078      1.00000
      5      -1.2065      1.00000
      6       1.4354      1.00000
      7       4.3346     -0.00000
      8       5.4642     -0.00000
      9       5.8641     -0.00000
     10       6.5203     -0.00000
     11       6.8303     -0.00000
     12       7.3078     -0.00000
     13       7.7887     -0.00000
     14       7.8876     -0.00000
     15       8.0351     -0.00000
     16       9.4557      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1712      1.00000
      2      -5.1757      1.00000
      3      -3.8009      1.00000
      4      -1.9712      1.00000
      5       0.4412      1.00000
      6       1.9230      1.00000
      7       2.7957      1.00275
      8       3.5372     -0.03134
      9       4.4570     -0.00000
     10       4.6142     -0.00000
     11       5.5192     -0.00000
     12       6.0690     -0.00000
     13       6.6631     -0.00000
     14       7.1771     -0.00000
     15       8.4929     -0.00000
     16       8.8715      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1712      1.00000
      2      -5.1757      1.00000
      3      -3.8009      1.00000
      4      -1.9712      1.00000
      5       0.4412      1.00000
      6       1.9230      1.00000
      7       2.7957      1.00275
      8       3.5372     -0.03134
      9       4.4570     -0.00000
     10       4.6142     -0.00000
     11       5.5192     -0.00000
     12       6.0690     -0.00000
     13       6.6631     -0.00000
     14       7.1770     -0.00000
     15       8.4694     -0.00000
     16       8.8566      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1712      1.00000
      2      -5.1757      1.00000
      3      -3.8009      1.00000
      4      -1.9712      1.00000
      5       0.4412      1.00000
      6       1.9230      1.00000
      7       2.7957      1.00275
      8       3.5372     -0.03134
      9       4.4570     -0.00000
     10       4.6142     -0.00000
     11       5.5192     -0.00000
     12       6.0690     -0.00000
     13       6.6631     -0.00000
     14       7.1770     -0.00000
     15       8.4611     -0.00000
     16       8.8217      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1712      1.00000
      2      -5.1757      1.00000
      3      -3.8009      1.00000
      4      -1.9712      1.00000
      5       0.4412      1.00000
      6       1.9230      1.00000
      7       2.7957      1.00275
      8       3.5372     -0.03134
      9       4.4570     -0.00000
     10       4.6142     -0.00000
     11       5.5192     -0.00000
     12       6.0690     -0.00000
     13       6.6631     -0.00000
     14       7.1772     -0.00000
     15       8.4791     -0.00000
     16       8.8387      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1712      1.00000
      2      -5.1757      1.00000
      3      -3.8009      1.00000
      4      -1.9712      1.00000
      5       0.4412      1.00000
      6       1.9230      1.00000
      7       2.7957      1.00275
      8       3.5372     -0.03134
      9       4.4570     -0.00000
     10       4.6142     -0.00000
     11       5.5192     -0.00000
     12       6.0690     -0.00000
     13       6.6631     -0.00000
     14       7.1770     -0.00000
     15       8.4627     -0.00000
     16       8.8852      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1712      1.00000
      2      -5.1757      1.00000
      3      -3.8009      1.00000
      4      -1.9712      1.00000
      5       0.4412      1.00000
      6       1.9230      1.00000
      7       2.7957      1.00275
      8       3.5372     -0.03134
      9       4.4570     -0.00000
     10       4.6142     -0.00000
     11       5.5192     -0.00000
     12       6.0690     -0.00000
     13       6.6631     -0.00000
     14       7.1770     -0.00000
     15       8.6038     -0.00000
     16       9.1337      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9255      1.00000
      2      -2.9306      1.00000
      3      -1.5767      1.00000
      4      -1.1942      1.00000
      5      -0.3117      1.00000
      6       0.1921      1.00000
      7       1.3235      1.00000
      8       2.8103      1.00365
      9       3.1758      0.80767
     10       4.0892     -0.00000
     11       4.8478     -0.00000
     12       5.6163     -0.00000
     13       5.9058     -0.00000
     14       6.7991     -0.00000
     15       7.9255     -0.00000
     16       8.3000     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9255      1.00000
      2      -2.9306      1.00000
      3      -1.5767      1.00000
      4      -1.1942      1.00000
      5      -0.3117      1.00000
      6       0.1921      1.00000
      7       1.3235      1.00000
      8       2.8103      1.00365
      9       3.1758      0.80774
     10       4.0892     -0.00000
     11       4.8478     -0.00000
     12       5.6163     -0.00000
     13       5.9058     -0.00000
     14       6.7991     -0.00000
     15       7.9242     -0.00000
     16       8.3684     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9255      1.00000
      2      -2.9306      1.00000
      3      -1.5767      1.00000
      4      -1.1942      1.00000
      5      -0.3117      1.00000
      6       0.1921      1.00000
      7       1.3235      1.00000
      8       2.8103      1.00365
      9       3.1758      0.80772
     10       4.0892     -0.00000
     11       4.8478     -0.00000
     12       5.6163     -0.00000
     13       5.9058     -0.00000
     14       6.7991     -0.00000
     15       7.9219     -0.00000
     16       8.4070     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9255      1.00000
      2      -2.9306      1.00000
      3      -1.5767      1.00000
      4      -1.1942      1.00000
      5      -0.3117      1.00000
      6       0.1921      1.00000
      7       1.3235      1.00000
      8       2.8103      1.00365
      9       3.1758      0.80769
     10       4.0892     -0.00000
     11       4.8478     -0.00000
     12       5.6163     -0.00000
     13       5.9058     -0.00000
     14       6.7991     -0.00000
     15       7.9243     -0.00000
     16       8.3385     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9255      1.00000
      2      -2.9306      1.00000
      3      -1.5767      1.00000
      4      -1.1942      1.00000
      5      -0.3117      1.00000
      6       0.1921      1.00000
      7       1.3235      1.00000
      8       2.8103      1.00365
      9       3.1758      0.80771
     10       4.0892     -0.00000
     11       4.8478     -0.00000
     12       5.6163     -0.00000
     13       5.9058     -0.00000
     14       6.7991     -0.00000
     15       7.9309     -0.00000
     16       8.2772     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9255      1.00000
      2      -2.9306      1.00000
      3      -1.5767      1.00000
      4      -1.1942      1.00000
      5      -0.3117      1.00000
      6       0.1921      1.00000
      7       1.3235      1.00000
      8       2.8103      1.00365
      9       3.1758      0.80776
     10       4.0892     -0.00000
     11       4.8478     -0.00000
     12       5.6163     -0.00000
     13       5.9058     -0.00000
     14       6.7991     -0.00000
     15       7.9239     -0.00000
     16       8.4303     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1732      1.00000
      2      -3.1785      1.00000
      3      -1.8126      1.00000
      4      -0.0630      1.00000
      5       1.2166      1.00000
      6       1.2280      1.00000
      7       1.7872      1.00000
      8       2.2014      1.00000
      9       2.9388      1.02403
     10       3.4613     -0.02811
     11       4.2162     -0.00000
     12       5.3054     -0.00000
     13       5.3523     -0.00000
     14       6.0136     -0.00000
     15       7.8840     -0.00000
     16       8.0515     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1732      1.00000
      2      -3.1785      1.00000
      3      -1.8126      1.00000
      4      -0.0630      1.00000
      5       1.2166      1.00000
      6       1.2280      1.00000
      7       1.7872      1.00000
      8       2.2014      1.00000
      9       2.9388      1.02403
     10       3.4613     -0.02811
     11       4.2162     -0.00000
     12       5.3054     -0.00000
     13       5.3523     -0.00000
     14       6.0136     -0.00000
     15       7.8847     -0.00000
     16       7.9209     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1732      1.00000
      2      -3.1785      1.00000
      3      -1.8126      1.00000
      4      -0.0630      1.00000
      5       1.2166      1.00000
      6       1.2280      1.00000
      7       1.7872      1.00000
      8       2.2014      1.00000
      9       2.9388      1.02403
     10       3.4613     -0.02811
     11       4.2162     -0.00000
     12       5.3054     -0.00000
     13       5.3523     -0.00000
     14       6.0136     -0.00000
     15       7.8974     -0.00000
     16       7.9214     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6949      1.00000
      2      -1.6660      1.00000
      3      -0.7324      1.00000
      4      -0.6879      1.00000
      5       0.3921      1.00000
      6       0.7540      1.00000
      7       1.0198      1.00000
      8       1.8000      1.00000
      9       2.3269      1.00000
     10       2.5919      1.00001
     11       3.9159     -0.00002
     12       5.2004     -0.00000
     13       5.4410     -0.00000
     14       5.6048     -0.00000
     15       7.3052     -0.00000
     16       7.6367     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6950      1.00000
      2      -1.6660      1.00000
      3      -0.7324      1.00000
      4      -0.6879      1.00000
      5       0.3921      1.00000
      6       0.7540      1.00000
      7       1.0198      1.00000
      8       1.8000      1.00000
      9       2.3269      1.00000
     10       2.5918      1.00001
     11       3.9159     -0.00002
     12       5.2004     -0.00000
     13       5.4411     -0.00000
     14       5.6048     -0.00000
     15       7.3081     -0.00000
     16       7.6918     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6949      1.00000
      2      -1.6660      1.00000
      3      -0.7324      1.00000
      4      -0.6879      1.00000
      5       0.3921      1.00000
      6       0.7540      1.00000
      7       1.0198      1.00000
      8       1.8000      1.00000
      9       2.3269      1.00000
     10       2.5918      1.00001
     11       3.9159     -0.00002
     12       5.2004     -0.00000
     13       5.4411     -0.00000
     14       5.6048     -0.00000
     15       7.3054     -0.00000
     16       7.6637     -0.00000
 Fermi energy:         3.2547461580

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8878      1.00000
      2      -9.9065      1.00000
      3      -8.5514      1.00000
      4      -6.7173      1.00000
      5      -4.2440      1.00000
      6      -1.5036      1.00000
      7       1.7697      1.00000
      8       4.6618     -0.00000
      9       5.3539     -0.00000
     10       7.9081     -0.00000
     11       8.0015     -0.00000
     12      11.8828      0.00000
     13      12.2059      0.00000
     14      16.0654      0.00000
     15      16.1358      0.00000
     16      16.3678      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6401      1.00000
      2      -9.6582      1.00000
      3      -8.3018      1.00000
      4      -6.4660      1.00000
      5      -3.9874      1.00000
      6      -1.2529      1.00000
      7       2.0239      1.00000
      8       4.8800     -0.00000
      9       5.5615     -0.00000
     10       8.1075     -0.00000
     11       8.1972     -0.00000
     12      12.0208      0.00000
     13      12.3022      0.00000
     14      12.8287      0.00000
     15      13.6290      0.00000
     16      14.3217      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6401      1.00000
      2      -9.6582      1.00000
      3      -8.3018      1.00000
      4      -6.4660      1.00000
      5      -3.9874      1.00000
      6      -1.2529      1.00000
      7       2.0239      1.00000
      8       4.8800     -0.00000
      9       5.5615     -0.00000
     10       8.1075     -0.00000
     11       8.1972     -0.00000
     12      12.0208      0.00000
     13      12.3023      0.00000
     14      12.8287      0.00000
     15      13.6289      0.00000
     16      14.2094      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6401      1.00000
      2      -9.6582      1.00000
      3      -8.3018      1.00000
      4      -6.4660      1.00000
      5      -3.9874      1.00000
      6      -1.2529      1.00000
      7       2.0239      1.00000
      8       4.8800     -0.00000
      9       5.5615     -0.00000
     10       8.1075     -0.00000
     11       8.1972     -0.00000
     12      12.0208      0.00000
     13      12.3023      0.00000
     14      12.8287      0.00000
     15      13.6289      0.00000
     16      14.2504      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8970      1.00000
      2      -8.9129      1.00000
      3      -7.5527      1.00000
      4      -5.7125      1.00000
      5      -3.2203      1.00000
      6      -0.5042      1.00000
      7       2.7592      1.00125
      8       5.5054     -0.00000
      9       6.1754     -0.00000
     10       8.3839     -0.00000
     11       8.7433      0.00000
     12       9.2806      0.00000
     13       9.7548      0.00000
     14      10.8295      0.00000
     15      12.2816      0.00000
     16      12.6659      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8970      1.00000
      2      -8.9129      1.00000
      3      -7.5527      1.00000
      4      -5.7125      1.00000
      5      -3.2203      1.00000
      6      -0.5042      1.00000
      7       2.7592      1.00125
      8       5.5054     -0.00000
      9       6.1754     -0.00000
     10       8.3839     -0.00000
     11       8.7433      0.00000
     12       9.2806      0.00000
     13       9.7548      0.00000
     14      10.8295      0.00000
     15      12.2774      0.00000
     16      12.6247      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8970      1.00000
      2      -8.9129      1.00000
      3      -7.5527      1.00000
      4      -5.7125      1.00000
      5      -3.2203      1.00000
      6      -0.5042      1.00000
      7       2.7592      1.00125
      8       5.5054     -0.00000
      9       6.1754     -0.00000
     10       8.3839     -0.00000
     11       8.7433      0.00000
     12       9.2806      0.00000
     13       9.7548      0.00000
     14      10.8295      0.00000
     15      12.2751      0.00000
     16      12.6237      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6577      1.00000
      2      -7.6694      1.00000
      3      -6.3029      1.00000
      4      -4.4581      1.00000
      5      -1.9546      1.00000
      6       0.7181      1.00000
      7       3.7610     -0.00102
      8       5.0206     -0.00000
      9       6.0006     -0.00000
     10       6.7081     -0.00000
     11       7.1850     -0.00000
     12       7.3408     -0.00000
     13       8.7969      0.00000
     14       9.7191      0.00000
     15       9.9635      0.00000
     16      10.8765      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6577      1.00000
      2      -7.6694      1.00000
      3      -6.3029      1.00000
      4      -4.4581      1.00000
      5      -1.9546      1.00000
      6       0.7181      1.00000
      7       3.7610     -0.00102
      8       5.0206     -0.00000
      9       6.0006     -0.00000
     10       6.7081     -0.00000
     11       7.1850     -0.00000
     12       7.3408     -0.00000
     13       8.7969      0.00000
     14       9.7191      0.00000
     15       9.9635      0.00000
     16      10.8756      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6577      1.00000
      2      -7.6694      1.00000
      3      -6.3029      1.00000
      4      -4.4581      1.00000
      5      -1.9546      1.00000
      6       0.7181      1.00000
      7       3.7610     -0.00102
      8       5.0206     -0.00000
      9       6.0006     -0.00000
     10       6.7081     -0.00000
     11       7.1850     -0.00000
     12       7.3408     -0.00000
     13       8.7969      0.00000
     14       9.7191      0.00000
     15       9.9635      0.00000
     16      10.8757      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9193      1.00000
      2      -5.9245      1.00000
      3      -4.5514      1.00000
      4      -2.7124      1.00000
      5      -0.2731      1.00000
      6       1.1956      1.00000
      7       2.1191      1.00000
      8       2.8808      1.01187
      9       3.7960     -0.00044
     10       5.4626     -0.00000
     11       5.7205     -0.00000
     12       7.7282     -0.00000
     13       8.1941     -0.00000
     14       8.6796     -0.00000
     15       9.9682      0.00000
     16      10.9144      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9193      1.00000
      2      -5.9245      1.00000
      3      -4.5514      1.00000
      4      -2.7124      1.00000
      5      -0.2731      1.00000
      6       1.1956      1.00000
      7       2.1191      1.00000
      8       2.8808      1.01187
      9       3.7960     -0.00044
     10       5.4626     -0.00000
     11       5.7205     -0.00000
     12       7.7282     -0.00000
     13       8.1941     -0.00000
     14       8.6796     -0.00000
     15       9.9685      0.00000
     16      10.9272      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9193      1.00000
      2      -5.9245      1.00000
      3      -4.5514      1.00000
      4      -2.7124      1.00000
      5      -0.2731      1.00000
      6       1.1956      1.00000
      7       2.1191      1.00000
      8       2.8808      1.01187
      9       3.7960     -0.00044
     10       5.4626     -0.00000
     11       5.7205     -0.00000
     12       7.7282     -0.00000
     13       8.1941     -0.00000
     14       8.6796     -0.00000
     15       9.9684      0.00000
     16      10.9420      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6780      1.00000
      2      -3.6784      1.00000
      3      -2.3189      1.00000
      4      -1.9464      1.00000
      5      -1.0439      1.00000
      6      -0.5259      1.00000
      7       0.5970      1.00000
      8       2.1840      1.00000
      9       2.5860      1.00001
     10       4.6672     -0.00000
     11       4.8770     -0.00000
     12       7.1633     -0.00000
     13       7.6496     -0.00000
     14       9.7848      0.00000
     15       9.9942      0.00000
     16      10.5009      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6780      1.00000
      2      -3.6784      1.00000
      3      -2.3189      1.00000
      4      -1.9464      1.00000
      5      -1.0439      1.00000
      6      -0.5259      1.00000
      7       0.5970      1.00000
      8       2.1840      1.00000
      9       2.5859      1.00001
     10       4.6672     -0.00000
     11       4.8770     -0.00000
     12       7.1633     -0.00000
     13       7.6496     -0.00000
     14       9.7947      0.00000
     15      10.0058      0.00000
     16      10.4631      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6780      1.00000
      2      -3.6784      1.00000
      3      -2.3189      1.00000
      4      -1.9464      1.00000
      5      -1.0439      1.00000
      6      -0.5259      1.00000
      7       0.5970      1.00000
      8       2.1840      1.00000
      9       2.5860      1.00001
     10       4.6672     -0.00000
     11       4.8770     -0.00000
     12       7.1633     -0.00000
     13       7.6496     -0.00000
     14       9.7853      0.00000
     15       9.9889      0.00000
     16      10.5016      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1448      1.00000
      2      -9.1614      1.00000
      3      -7.8024      1.00000
      4      -5.9636      1.00000
      5      -3.4756      1.00000
      6      -0.7529      1.00000
      7       2.5196      1.00000
      8       5.3056     -0.00000
      9       5.9736     -0.00000
     10       8.4868     -0.00000
     11       8.5511     -0.00000
     12      10.9746      0.00000
     13      11.0181      0.00000
     14      11.5650      0.00000
     15      11.7398      0.00000
     16      12.5817      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1448      1.00000
      2      -9.1614      1.00000
      3      -7.8024      1.00000
      4      -5.9636      1.00000
      5      -3.4756      1.00000
      6      -0.7529      1.00000
      7       2.5196      1.00000
      8       5.3056     -0.00000
      9       5.9736     -0.00000
     10       8.4868     -0.00000
     11       8.5511     -0.00000
     12      10.9745      0.00000
     13      11.0175      0.00000
     14      11.5655      0.00000
     15      11.7245      0.00000
     16      12.5910      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1448      1.00000
      2      -9.1614      1.00000
      3      -7.8024      1.00000
      4      -5.9636      1.00000
      5      -3.4756      1.00000
      6      -0.7529      1.00000
      7       2.5196      1.00000
      8       5.3056     -0.00000
      9       5.9736     -0.00000
     10       8.4868     -0.00000
     11       8.5511     -0.00000
     12      10.9745      0.00000
     13      11.0177      0.00000
     14      11.5636      0.00000
     15      11.7333      0.00000
     16      12.5746      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1536      1.00000
      2      -8.1671      1.00000
      3      -6.8031      1.00000
      4      -4.9597      1.00000
      5      -2.4585      1.00000
      6       0.2366      1.00000
      7       3.4451     -0.01875
      8       5.9972     -0.00000
      9       6.7201     -0.00000
     10       7.2844     -0.00000
     11       7.9507     -0.00000
     12       8.9623      0.00000
     13       9.1805      0.00000
     14       9.5891      0.00000
     15       9.8130      0.00000
     16      10.3089      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1536      1.00000
      2      -8.1671      1.00000
      3      -6.8031      1.00000
      4      -4.9597      1.00000
      5      -2.4585      1.00000
      6       0.2366      1.00000
      7       3.4451     -0.01876
      8       5.9972     -0.00000
      9       6.7201     -0.00000
     10       7.2844     -0.00000
     11       7.9507     -0.00000
     12       8.9621      0.00000
     13       9.1806      0.00000
     14       9.5890      0.00000
     15       9.8130      0.00000
     16      10.3005      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1536      1.00000
      2      -8.1671      1.00000
      3      -6.8031      1.00000
      4      -4.9597      1.00000
      5      -2.4585      1.00000
      6       0.2366      1.00000
      7       3.4451     -0.01876
      8       5.9972     -0.00000
      9       6.7201     -0.00000
     10       7.2844     -0.00000
     11       7.9507     -0.00000
     12       8.9623      0.00000
     13       9.1805      0.00000
     14       9.5892      0.00000
     15       9.8130      0.00000
     16      10.2852      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1536      1.00000
      2      -8.1671      1.00000
      3      -6.8031      1.00000
      4      -4.9597      1.00000
      5      -2.4585      1.00000
      6       0.2366      1.00000
      7       3.4451     -0.01875
      8       5.9972     -0.00000
      9       6.7201     -0.00000
     10       7.2844     -0.00000
     11       7.9507     -0.00000
     12       8.9622      0.00000
     13       9.1805      0.00000
     14       9.5891      0.00000
     15       9.8132      0.00000
     16      10.2798      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1536      1.00000
      2      -8.1671      1.00000
      3      -6.8031      1.00000
      4      -4.9597      1.00000
      5      -2.4585      1.00000
      6       0.2366      1.00000
      7       3.4451     -0.01876
      8       5.9972     -0.00000
      9       6.7201     -0.00000
     10       7.2844     -0.00000
     11       7.9507     -0.00000
     12       8.9621      0.00000
     13       9.1805      0.00000
     14       9.5890      0.00000
     15       9.8130      0.00000
     16      10.2791      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1536      1.00000
      2      -8.1671      1.00000
      3      -6.8031      1.00000
      4      -4.9597      1.00000
      5      -2.4585      1.00000
      6       0.2366      1.00000
      7       3.4451     -0.01875
      8       5.9972     -0.00000
      9       6.7201     -0.00000
     10       7.2844     -0.00000
     11       7.9507     -0.00000
     12       8.9621      0.00000
     13       9.1805      0.00000
     14       9.5890      0.00000
     15       9.8129      0.00000
     16      10.2798      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6646      1.00000
      2      -6.6729      1.00000
      3      -5.3021      1.00000
      4      -3.4579      1.00000
      5      -0.9634      1.00000
      6       1.6251      1.00000
      7       3.1826      0.78471
      8       4.2514     -0.00000
      9       5.1484     -0.00000
     10       5.6272     -0.00000
     11       7.1539     -0.00000
     12       7.4984     -0.00000
     13       8.0367     -0.00000
     14       8.4937     -0.00000
     15       9.0537      0.00000
     16       9.6565      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6646      1.00000
      2      -6.6729      1.00000
      3      -5.3021      1.00000
      4      -3.4579      1.00000
      5      -0.9634      1.00000
      6       1.6251      1.00000
      7       3.1826      0.78471
      8       4.2514     -0.00000
      9       5.1484     -0.00000
     10       5.6272     -0.00000
     11       7.1539     -0.00000
     12       7.4984     -0.00000
     13       8.0367     -0.00000
     14       8.4938     -0.00000
     15       9.0537      0.00000
     16       9.6714      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6646      1.00000
      2      -6.6729      1.00000
      3      -5.3021      1.00000
      4      -3.4579      1.00000
      5      -0.9634      1.00000
      6       1.6251      1.00000
      7       3.1826      0.78468
      8       4.2514     -0.00000
      9       5.1484     -0.00000
     10       5.6272     -0.00000
     11       7.1539     -0.00000
     12       7.4984     -0.00000
     13       8.0367     -0.00000
     14       8.4937     -0.00000
     15       9.0537      0.00000
     16       9.6561      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6646      1.00000
      2      -6.6729      1.00000
      3      -5.3021      1.00000
      4      -3.4579      1.00000
      5      -0.9634      1.00000
      6       1.6251      1.00000
      7       3.1826      0.78471
      8       4.2514     -0.00000
      9       5.1484     -0.00000
     10       5.6272     -0.00000
     11       7.1539     -0.00000
     12       7.4984     -0.00000
     13       8.0367     -0.00000
     14       8.4935     -0.00000
     15       9.0538      0.00000
     16       9.6600      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6646      1.00000
      2      -6.6729      1.00000
      3      -5.3021      1.00000
      4      -3.4579      1.00000
      5      -0.9634      1.00000
      6       1.6251      1.00000
      7       3.1826      0.78468
      8       4.2514     -0.00000
      9       5.1484     -0.00000
     10       5.6272     -0.00000
     11       7.1539     -0.00000
     12       7.4984     -0.00000
     13       8.0367     -0.00000
     14       8.4938     -0.00000
     15       9.0539      0.00000
     16       9.6567      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6646      1.00000
      2      -6.6729      1.00000
      3      -5.3021      1.00000
      4      -3.4579      1.00000
      5      -0.9634      1.00000
      6       1.6251      1.00000
      7       3.1826      0.78471
      8       4.2514     -0.00000
      9       5.1484     -0.00000
     10       5.6272     -0.00000
     11       7.1539     -0.00000
     12       7.4984     -0.00000
     13       8.0367     -0.00000
     14       8.4941     -0.00000
     15       9.0537      0.00000
     16       9.6594      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6740      1.00000
      2      -4.6760      1.00000
      3      -3.3032      1.00000
      4      -1.4956      1.00000
      5      -0.2548      1.00000
      6       0.4974      1.00000
      7       1.3495      1.00000
      8       2.4349      1.00000
      9       3.7932     -0.00047
     10       4.0890     -0.00000
     11       6.2547     -0.00000
     12       6.7230     -0.00000
     13       7.7160     -0.00000
     14       8.4675     -0.00000
     15       8.9642      0.00000
     16       9.5450      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6740      1.00000
      2      -4.6760      1.00000
      3      -3.3032      1.00000
      4      -1.4956      1.00000
      5      -0.2548      1.00000
      6       0.4974      1.00000
      7       1.3495      1.00000
      8       2.4349      1.00000
      9       3.7932     -0.00047
     10       4.0890     -0.00000
     11       6.2547     -0.00000
     12       6.7230     -0.00000
     13       7.7166     -0.00000
     14       8.4667     -0.00000
     15       8.9687      0.00000
     16       9.6915      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6740      1.00000
      2      -4.6760      1.00000
      3      -3.3032      1.00000
      4      -1.4956      1.00000
      5      -0.2548      1.00000
      6       0.4974      1.00000
      7       1.3495      1.00000
      8       2.4349      1.00000
      9       3.7932     -0.00047
     10       4.0890     -0.00000
     11       6.2547     -0.00000
     12       6.7230     -0.00000
     13       7.7160     -0.00000
     14       8.4654     -0.00000
     15       8.9590      0.00000
     16       9.4074      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6740      1.00000
      2      -4.6760      1.00000
      3      -3.3032      1.00000
      4      -1.4956      1.00000
      5      -0.2548      1.00000
      6       0.4974      1.00000
      7       1.3495      1.00000
      8       2.4349      1.00000
      9       3.7932     -0.00047
     10       4.0890     -0.00000
     11       6.2547     -0.00000
     12       6.7230     -0.00000
     13       7.7160     -0.00000
     14       8.4652     -0.00000
     15       8.9605      0.00000
     16       9.3941      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6740      1.00000
      2      -4.6760      1.00000
      3      -3.3032      1.00000
      4      -1.4956      1.00000
      5      -0.2548      1.00000
      6       0.4974      1.00000
      7       1.3495      1.00000
      8       2.4349      1.00000
      9       3.7932     -0.00047
     10       4.0890     -0.00000
     11       6.2547     -0.00000
     12       6.7230     -0.00000
     13       7.7167     -0.00000
     14       8.4652     -0.00000
     15       8.9610      0.00000
     16       9.5094      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6740      1.00000
      2      -4.6760      1.00000
      3      -3.3032      1.00000
      4      -1.4956      1.00000
      5      -0.2548      1.00000
      6       0.4974      1.00000
      7       1.3495      1.00000
      8       2.4349      1.00000
      9       3.7932     -0.00047
     10       4.0890     -0.00000
     11       6.2547     -0.00000
     12       6.7230     -0.00000
     13       7.7160     -0.00000
     14       8.4658     -0.00000
     15       8.9599      0.00000
     16       9.6705      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1952      1.00000
      2      -3.1697      1.00000
      3      -2.1931      1.00000
      4      -2.1899      1.00000
      5      -1.0590      1.00000
      6      -0.6704      1.00000
      7       0.8190      1.00000
      8       1.5778      1.00000
      9       3.5912     -0.01936
     10       3.7473     -0.00139
     11       5.8288     -0.00000
     12       6.2223     -0.00000
     13       7.3786     -0.00000
     14       8.1985     -0.00000
     15       9.0294      0.00000
     16       9.3106      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1951      1.00000
      2      -3.1697      1.00000
      3      -2.1931      1.00000
      4      -2.1899      1.00000
      5      -1.0590      1.00000
      6      -0.6704      1.00000
      7       0.8190      1.00000
      8       1.5778      1.00000
      9       3.5912     -0.01936
     10       3.7473     -0.00138
     11       5.8288     -0.00000
     12       6.2223     -0.00000
     13       7.3786     -0.00000
     14       8.1985     -0.00000
     15       9.0288      0.00000
     16       9.3098      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1952      1.00000
      2      -3.1697      1.00000
      3      -2.1931      1.00000
      4      -2.1899      1.00000
      5      -1.0590      1.00000
      6      -0.6704      1.00000
      7       0.8190      1.00000
      8       1.5778      1.00000
      9       3.5912     -0.01936
     10       3.7473     -0.00138
     11       5.8288     -0.00000
     12       6.2223     -0.00000
     13       7.3786     -0.00000
     14       8.1986     -0.00000
     15       9.0288      0.00000
     16       9.3082      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9128      1.00000
      2      -6.9223      1.00000
      3      -5.5524      1.00000
      4      -3.7078      1.00000
      5      -1.2065      1.00000
      6       1.4354      1.00000
      7       4.3346     -0.00000
      8       5.4642     -0.00000
      9       5.8641     -0.00000
     10       6.5203     -0.00000
     11       6.8303     -0.00000
     12       7.3078     -0.00000
     13       7.7888     -0.00000
     14       7.8876     -0.00000
     15       8.0351     -0.00000
     16       9.7256      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9128      1.00000
      2      -6.9223      1.00000
      3      -5.5524      1.00000
      4      -3.7078      1.00000
      5      -1.2065      1.00000
      6       1.4354      1.00000
      7       4.3346     -0.00000
      8       5.4642     -0.00000
      9       5.8641     -0.00000
     10       6.5203     -0.00000
     11       6.8303     -0.00000
     12       7.3078     -0.00000
     13       7.7887     -0.00000
     14       7.8876     -0.00000
     15       8.0351     -0.00000
     16       9.6880      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9128      1.00000
      2      -6.9223      1.00000
      3      -5.5524      1.00000
      4      -3.7078      1.00000
      5      -1.2065      1.00000
      6       1.4354      1.00000
      7       4.3346     -0.00000
      8       5.4642     -0.00000
      9       5.8641     -0.00000
     10       6.5203     -0.00000
     11       6.8303     -0.00000
     12       7.3078     -0.00000
     13       7.7887     -0.00000
     14       7.8876     -0.00000
     15       8.0351     -0.00000
     16       9.4729      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1712      1.00000
      2      -5.1757      1.00000
      3      -3.8009      1.00000
      4      -1.9712      1.00000
      5       0.4412      1.00000
      6       1.9230      1.00000
      7       2.7957      1.00275
      8       3.5372     -0.03134
      9       4.4570     -0.00000
     10       4.6142     -0.00000
     11       5.5192     -0.00000
     12       6.0690     -0.00000
     13       6.6631     -0.00000
     14       7.1770     -0.00000
     15       8.4588     -0.00000
     16       8.8409      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1712      1.00000
      2      -5.1757      1.00000
      3      -3.8009      1.00000
      4      -1.9712      1.00000
      5       0.4412      1.00000
      6       1.9230      1.00000
      7       2.7957      1.00275
      8       3.5372     -0.03134
      9       4.4570     -0.00000
     10       4.6142     -0.00000
     11       5.5192     -0.00000
     12       6.0690     -0.00000
     13       6.6631     -0.00000
     14       7.1770     -0.00000
     15       8.5405     -0.00000
     16       9.1255      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1712      1.00000
      2      -5.1757      1.00000
      3      -3.8009      1.00000
      4      -1.9712      1.00000
      5       0.4412      1.00000
      6       1.9230      1.00000
      7       2.7957      1.00275
      8       3.5372     -0.03134
      9       4.4570     -0.00000
     10       4.6142     -0.00000
     11       5.5192     -0.00000
     12       6.0690     -0.00000
     13       6.6631     -0.00000
     14       7.1770     -0.00000
     15       8.4993     -0.00000
     16       8.9294      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1712      1.00000
      2      -5.1757      1.00000
      3      -3.8009      1.00000
      4      -1.9712      1.00000
      5       0.4412      1.00000
      6       1.9230      1.00000
      7       2.7957      1.00275
      8       3.5372     -0.03134
      9       4.4570     -0.00000
     10       4.6142     -0.00000
     11       5.5192     -0.00000
     12       6.0690     -0.00000
     13       6.6631     -0.00000
     14       7.1770     -0.00000
     15       8.4588     -0.00000
     16       8.8301      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1712      1.00000
      2      -5.1757      1.00000
      3      -3.8009      1.00000
      4      -1.9712      1.00000
      5       0.4412      1.00000
      6       1.9230      1.00000
      7       2.7957      1.00275
      8       3.5372     -0.03134
      9       4.4570     -0.00000
     10       4.6142     -0.00000
     11       5.5192     -0.00000
     12       6.0690     -0.00000
     13       6.6631     -0.00000
     14       7.1770     -0.00000
     15       8.4621     -0.00000
     16       9.0211      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1712      1.00000
      2      -5.1757      1.00000
      3      -3.8009      1.00000
      4      -1.9712      1.00000
      5       0.4412      1.00000
      6       1.9230      1.00000
      7       2.7957      1.00275
      8       3.5372     -0.03134
      9       4.4570     -0.00000
     10       4.6142     -0.00000
     11       5.5192     -0.00000
     12       6.0690     -0.00000
     13       6.6631     -0.00000
     14       7.1770     -0.00000
     15       8.7161      0.00000
     16       9.1335      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9255      1.00000
      2      -2.9306      1.00000
      3      -1.5767      1.00000
      4      -1.1942      1.00000
      5      -0.3117      1.00000
      6       0.1921      1.00000
      7       1.3235      1.00000
      8       2.8103      1.00365
      9       3.1758      0.80769
     10       4.0892     -0.00000
     11       4.8478     -0.00000
     12       5.6163     -0.00000
     13       5.9058     -0.00000
     14       6.7991     -0.00000
     15       7.9216     -0.00000
     16       8.2881     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9255      1.00000
      2      -2.9306      1.00000
      3      -1.5767      1.00000
      4      -1.1942      1.00000
      5      -0.3117      1.00000
      6       0.1921      1.00000
      7       1.3235      1.00000
      8       2.8103      1.00365
      9       3.1758      0.80772
     10       4.0892     -0.00000
     11       4.8479     -0.00000
     12       5.6163     -0.00000
     13       5.9058     -0.00000
     14       6.7991     -0.00000
     15       7.9210     -0.00000
     16       8.3515     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9255      1.00000
      2      -2.9306      1.00000
      3      -1.5767      1.00000
      4      -1.1942      1.00000
      5      -0.3117      1.00000
      6       0.1921      1.00000
      7       1.3235      1.00000
      8       2.8103      1.00365
      9       3.1758      0.80769
     10       4.0892     -0.00000
     11       4.8478     -0.00000
     12       5.6163     -0.00000
     13       5.9058     -0.00000
     14       6.7991     -0.00000
     15       7.9206     -0.00000
     16       8.2960     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9255      1.00000
      2      -2.9306      1.00000
      3      -1.5767      1.00000
      4      -1.1942      1.00000
      5      -0.3117      1.00000
      6       0.1921      1.00000
      7       1.3235      1.00000
      8       2.8103      1.00365
      9       3.1758      0.80768
     10       4.0892     -0.00000
     11       4.8479     -0.00000
     12       5.6163     -0.00000
     13       5.9058     -0.00000
     14       6.7991     -0.00000
     15       7.9218     -0.00000
     16       8.4332     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9255      1.00000
      2      -2.9306      1.00000
      3      -1.5767      1.00000
      4      -1.1942      1.00000
      5      -0.3117      1.00000
      6       0.1921      1.00000
      7       1.3235      1.00000
      8       2.8103      1.00365
      9       3.1758      0.80766
     10       4.0892     -0.00000
     11       4.8478     -0.00000
     12       5.6163     -0.00000
     13       5.9058     -0.00000
     14       6.7991     -0.00000
     15       7.9220     -0.00000
     16       8.3673     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9255      1.00000
      2      -2.9306      1.00000
      3      -1.5767      1.00000
      4      -1.1942      1.00000
      5      -0.3117      1.00000
      6       0.1921      1.00000
      7       1.3235      1.00000
      8       2.8103      1.00365
      9       3.1758      0.80773
     10       4.0892     -0.00000
     11       4.8478     -0.00000
     12       5.6163     -0.00000
     13       5.9058     -0.00000
     14       6.7991     -0.00000
     15       7.9294     -0.00000
     16       8.3782     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1732      1.00000
      2      -3.1785      1.00000
      3      -1.8126      1.00000
      4      -0.0630      1.00000
      5       1.2166      1.00000
      6       1.2280      1.00000
      7       1.7872      1.00000
      8       2.2014      1.00000
      9       2.9388      1.02403
     10       3.4613     -0.02811
     11       4.2162     -0.00000
     12       5.3054     -0.00000
     13       5.3523     -0.00000
     14       6.0136     -0.00000
     15       7.8815     -0.00000
     16       7.9611     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1732      1.00000
      2      -3.1785      1.00000
      3      -1.8126      1.00000
      4      -0.0630      1.00000
      5       1.2166      1.00000
      6       1.2280      1.00000
      7       1.7872      1.00000
      8       2.2014      1.00000
      9       2.9388      1.02403
     10       3.4613     -0.02811
     11       4.2162     -0.00000
     12       5.3054     -0.00000
     13       5.3523     -0.00000
     14       6.0136     -0.00000
     15       7.8655     -0.00000
     16       7.9242     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1732      1.00000
      2      -3.1785      1.00000
      3      -1.8126      1.00000
      4      -0.0630      1.00000
      5       1.2166      1.00000
      6       1.2280      1.00000
      7       1.7872      1.00000
      8       2.2014      1.00000
      9       2.9388      1.02403
     10       3.4613     -0.02811
     11       4.2162     -0.00000
     12       5.3054     -0.00000
     13       5.3523     -0.00000
     14       6.0136     -0.00000
     15       7.8850     -0.00000
     16       7.9280     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6949      1.00000
      2      -1.6660      1.00000
      3      -0.7323      1.00000
      4      -0.6879      1.00000
      5       0.3921      1.00000
      6       0.7540      1.00000
      7       1.0198      1.00000
      8       1.8000      1.00000
      9       2.3268      1.00000
     10       2.5918      1.00001
     11       3.9159     -0.00002
     12       5.2004     -0.00000
     13       5.4411     -0.00000
     14       5.6048     -0.00000
     15       7.3076     -0.00000
     16       7.6721     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6949      1.00000
      2      -1.6660      1.00000
      3      -0.7323      1.00000
      4      -0.6879      1.00000
      5       0.3921      1.00000
      6       0.7540      1.00000
      7       1.0198      1.00000
      8       1.8000      1.00000
      9       2.3269      1.00000
     10       2.5918      1.00001
     11       3.9159     -0.00002
     12       5.2003     -0.00000
     13       5.4411     -0.00000
     14       5.6048     -0.00000
     15       7.3058     -0.00000
     16       7.6374     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6949      1.00000
      2      -1.6660      1.00000
      3      -0.7323      1.00000
      4      -0.6879      1.00000
      5       0.3921      1.00000
      6       0.7540      1.00000
      7       1.0198      1.00000
      8       1.8000      1.00000
      9       2.3269      1.00000
     10       2.5919      1.00001
     11       3.9159     -0.00002
     12       5.2003     -0.00000
     13       5.4411     -0.00000
     14       5.6048     -0.00000
     15       7.3065     -0.00000
     16       7.6443     -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
  8.063  13.763   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.763  23.488   0.000  -0.004   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.004  -0.000   1.881   0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000   0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.063  13.763  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.763  23.488  -0.000  -0.004  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.296 -62.114  -0.000  -0.081   0.000   0.000  -0.023  -0.000
-62.114  33.176   0.000   0.035  -0.000  -0.000   0.013   0.000
 -0.000   0.000   2.117   0.000   0.000  -0.328   0.000  -0.000
 -0.081   0.035   0.000   1.656   0.000  -0.000  -0.255  -0.000
  0.000  -0.000   0.000   0.000   2.117  -0.000  -0.000  -0.328
  0.000  -0.000  -0.328  -0.000  -0.000   0.051  -0.000   0.000
 -0.023   0.013   0.000  -0.255  -0.000  -0.000   0.039   0.000
 -0.000   0.000  -0.000  -0.000  -0.328   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      0.0011: real time      0.0011
    FORHF :  cpu time    199.0239: real time    199.7226
    FORNL :  cpu time      0.2621: real time      0.2640
    FORCOR:  cpu time      1.2518: real time      1.2549
    OFIELD:  cpu time      0.0002: real time      0.0002

 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
 -----------------------------------------------------------------------------------------------
   -.154E-04 0.875E-05 0.184E+03   0.510E-13 0.262E-13 -.183E+03   0.198E-04 -.823E-05 -.122E+01
   -.319E-05 -.246E-05 0.922E+02   0.199E-14 0.455E-14 -.923E+02   0.243E-05 0.198E-05 0.184E+00
   -.476E-05 0.118E-04 -.124E+01   -.147E-12 -.827E-13 0.121E+01   0.122E-04 -.687E-05 0.802E-01
   0.595E-05 0.335E-05 -.939E+02   0.133E-12 0.745E-13 0.938E+02   -.152E-05 -.490E-05 0.141E+00
   0.812E-05 0.188E-04 -.181E+03   -.338E-13 -.191E-13 0.180E+03   -.768E-05 -.192E-04 0.839E+00
 -----------------------------------------------------------------------------------------------
   -.101E-04 0.421E-04 -.154E-01   0.439E-14 0.346E-14 -.568E-13   0.252E-04 -.372E-04 0.228E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001     -0.000000     -0.082974
      0.00000      0.00000      2.33311        -0.000004     -0.000001      0.082639
      1.42873      0.82488      4.62788         0.000005      0.000005      0.041675
      2.85746      1.64976      6.93710         0.000002     -0.000002      0.027698
      0.00000      0.00000      9.34591        -0.000003     -0.000001     -0.069038
 -----------------------------------------------------------------------------------
    total drift:                                0.000016      0.000004      0.008895


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88739104 eV

  energy  without entropy=      -13.88876356  energy(sigma->0) =      -13.88784855
 
 d Force =-0.1157070E-03[-0.176E-02, 0.153E-02]  d Energy =-0.1306590E-04-0.103E-03
 d Force =-0.2792409E+01[-0.282E+01,-0.277E+01]  d Ewald  =-0.2792413E+01 0.347E-05


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


    POTLOK:  cpu time      1.2518: real time      1.2548


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.351E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   6.0255
 eigenvalue spectrum of G is  6.0255


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


    WAVPRE:  cpu time      0.0041: real time      0.1924
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0589: real time      0.0591
    POTLOK:  cpu time      1.2527: real time      1.2558
    EDDIAG:  cpu time    252.3760: real time    253.3473
    CHARGE:  cpu time      0.1430: real time      0.1437
 writing wavefunctions
     LOOP+:  cpu time   4267.9928: real time   4283.9386


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


    POTLOK:  cpu time      0.4570: real time      0.4585
    SETDIJ:  cpu time      0.8006: real time      0.8022
    TRIAL :  cpu time    253.5452: real time    254.5229
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1426: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time    254.9501: real time    255.9852

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1082005E-01  (-0.4717472E-02)
 number of electron      15.0000000 magnetization       0.0000023
 augmentation part       -0.0013673 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.17468489
  -Hartree energ DENC   =      -706.32088853
  -exchange      EXHF   =        33.32796401
  -V(xc)+E(xc)   XCENC  =       -83.53508195
  PAW double counting   =    101332.60376775  -101231.65041108
  entropy T*S    EENTRO =         0.00036105
  eigenvalues    EBANDS =       -35.05828635
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.87656358 eV

  energy without entropy =      -13.87692463  energy(sigma->0) =      -13.87668393
  exchange ACFDT corr.  =        -0.00271087  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4568: real time      0.4582
    SETDIJ:  cpu time      0.7960: real time      0.7976
    TRIAL :  cpu time    253.4027: real time    254.3722
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1422: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time    254.8003: real time    255.7736

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3493853E-02  (-0.4625289E-02)
 number of electron      15.0000000 magnetization       0.0000022
 augmentation part       -0.0013546 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.17468489
  -Hartree energ DENC   =      -706.71351453
  -exchange      EXHF   =        33.32956019
  -V(xc)+E(xc)   XCENC  =       -83.53444468
  PAW double counting   =    101322.86691471  -101221.91364077
  entropy T*S    EENTRO =         0.00034625
  eigenvalues    EBANDS =       -34.67136254
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88005743 eV

  energy without entropy =      -13.88040368  energy(sigma->0) =      -13.88017285
  exchange ACFDT corr.  =        -0.00301721  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4559: real time      0.4573
    SETDIJ:  cpu time      0.7966: real time      0.7983
    TRIAL :  cpu time    253.1693: real time    254.1404
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1428: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time    254.5673: real time    255.5421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3518188E-02  (-0.2575374E-02)
 number of electron      15.0000000 magnetization       0.0000020
 augmentation part       -0.0013389 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.17468489
  -Hartree energ DENC   =      -706.91482728
  -exchange      EXHF   =        33.33031108
  -V(xc)+E(xc)   XCENC  =       -83.53405563
  PAW double counting   =    101315.13190060  -101214.17871581
  entropy T*S    EENTRO =         0.00030546
  eigenvalues    EBANDS =       -34.47460396
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88357562 eV

  energy without entropy =      -13.88388109  energy(sigma->0) =      -13.88367744
  exchange ACFDT corr.  =        -0.00269767  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7965: real time      0.7981
    TRIAL :  cpu time    254.0859: real time    255.0697
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1419: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time    255.4846: real time    256.4721

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2030752E-02  (-0.1424934E-02)
 number of electron      15.0000000 magnetization       0.0000017
 augmentation part       -0.0013191 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.17468489
  -Hartree energ DENC   =      -706.89310934
  -exchange      EXHF   =        33.33007250
  -V(xc)+E(xc)   XCENC  =       -83.53405000
  PAW double counting   =    101319.73673975  -101218.78355594
  entropy T*S    EENTRO =         0.00027608
  eigenvalues    EBANDS =       -34.49807793
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88560637 eV

  energy without entropy =      -13.88588246  energy(sigma->0) =      -13.88569840
  exchange ACFDT corr.  =        -0.00271747  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7963: real time      0.7979
    TRIAL :  cpu time    252.8304: real time    253.8034
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1423: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time    254.2291: real time    255.2059

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1020401E-02  (-0.7381625E-03)
 number of electron      15.0000000 magnetization       0.0000014
 augmentation part       -0.0012954 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.17468489
  -Hartree energ DENC   =      -706.82647300
  -exchange      EXHF   =        33.32939695
  -V(xc)+E(xc)   XCENC  =       -83.53423145
  PAW double counting   =    101339.54436591  -101238.59115755
  entropy T*S    EENTRO =         0.00025754
  eigenvalues    EBANDS =       -34.56487284
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88662678 eV

  energy without entropy =      -13.88688431  energy(sigma->0) =      -13.88671262
  exchange ACFDT corr.  =        -0.00273599  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7947: real time      0.7963
    TRIAL :  cpu time    252.4241: real time    253.3963
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1428: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time    253.8216: real time    254.7976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5257688E-03  (-0.3181202E-03)
 number of electron      15.0000000 magnetization       0.0000010
 augmentation part       -0.0012712 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.17468489
  -Hartree energ DENC   =      -706.80052955
  -exchange      EXHF   =        33.32870920
  -V(xc)+E(xc)   XCENC  =       -83.53443696
  PAW double counting   =    101372.29962701  -101271.34641336
  entropy T*S    EENTRO =         0.00025278
  eigenvalues    EBANDS =       -34.59043556
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88715254 eV

  energy without entropy =      -13.88740532  energy(sigma->0) =      -13.88723680
  exchange ACFDT corr.  =        -0.00275193  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4569: real time      0.4583
    SETDIJ:  cpu time      0.7958: real time      0.7974
    TRIAL :  cpu time    253.8482: real time    254.8260
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1434: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time    255.2470: real time    256.2285

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2449162E-03  (-0.1828084E-03)
 number of electron      15.0000000 magnetization       0.0000006
 augmentation part       -0.0012499 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.17468489
  -Hartree energ DENC   =      -706.80179921
  -exchange      EXHF   =        33.32829408
  -V(xc)+E(xc)   XCENC  =       -83.53456501
  PAW double counting   =    101410.52928912  -101309.57599379
  entropy T*S    EENTRO =         0.00024464
  eigenvalues    EBANDS =       -34.58894457
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88739746 eV

  energy without entropy =      -13.88764210  energy(sigma->0) =      -13.88747901
  exchange ACFDT corr.  =        -0.00276120  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7944: real time      0.7960
    TRIAL :  cpu time    252.1838: real time    253.1498
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1425: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time    253.5804: real time    254.5502

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1384166E-03  (-0.1226541E-03)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0012327 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.17468489
  -Hartree energ DENC   =      -706.78528307
  -exchange      EXHF   =        33.32810538
  -V(xc)+E(xc)   XCENC  =       -83.53462735
  PAW double counting   =    101447.82920269  -101346.87594292
  entropy T*S    EENTRO =         0.00022947
  eigenvalues    EBANDS =       -34.60530438
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88753588 eV

  energy without entropy =      -13.88776535  energy(sigma->0) =      -13.88761237
  exchange ACFDT corr.  =        -0.00276910  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.7971: real time      0.7987
    TRIAL :  cpu time    253.4785: real time    254.4563
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1419: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time    254.8774: real time    255.8590

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9603457E-04  (-0.6947798E-04)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0012178 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.17468489
  -Hartree energ DENC   =      -706.76123428
  -exchange      EXHF   =        33.32805478
  -V(xc)+E(xc)   XCENC  =       -83.53464640
  PAW double counting   =    101480.91306268  -101379.95978456
  entropy T*S    EENTRO =         0.00022096
  eigenvalues    EBANDS =       -34.62938275
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88763191 eV

  energy without entropy =      -13.88785288  energy(sigma->0) =      -13.88770557
  exchange ACFDT corr.  =        -0.00277774  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4591
    SETDIJ:  cpu time      0.7947: real time      0.7963
    TRIAL :  cpu time    252.4587: real time    253.4272
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1423: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time    253.8559: real time    254.8281

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5748214E-04  (-0.4116012E-04)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0012043 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.17468489
  -Hartree energ DENC   =      -706.76370718
  -exchange      EXHF   =        33.32813508
  -V(xc)+E(xc)   XCENC  =       -83.53462341
  PAW double counting   =    101510.14779432  -101409.19450997
  entropy T*S    EENTRO =         0.00021692
  eigenvalues    EBANDS =       -34.62706834
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88768939 eV

  energy without entropy =      -13.88790632  energy(sigma->0) =      -13.88776170
  exchange ACFDT corr.  =        -0.00278298  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4591
    SETDIJ:  cpu time      0.7941: real time      0.7957
    TRIAL :  cpu time    251.6962: real time    252.6582
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1432: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time    253.0939: real time    254.0597

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3223415E-04  (-0.2332400E-04)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0011916 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.17468489
  -Hartree energ DENC   =      -706.78172548
  -exchange      EXHF   =        33.32823403
  -V(xc)+E(xc)   XCENC  =       -83.53459135
  PAW double counting   =    101536.32291557  -101435.36966099
  entropy T*S    EENTRO =         0.00021066
  eigenvalues    EBANDS =       -34.60917946
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88772163 eV

  energy without entropy =      -13.88793229  energy(sigma->0) =      -13.88779185
  exchange ACFDT corr.  =        -0.00278631  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4566: real time      0.4580
    SETDIJ:  cpu time      0.7969: real time      0.7985
    TRIAL :  cpu time    251.4463: real time    252.3659
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1430: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time    252.8453: real time    253.7687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1803634E-04  (-0.1148712E-04)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0011799 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.17468489
  -Hartree energ DENC   =      -706.78984583
  -exchange      EXHF   =        33.32824914
  -V(xc)+E(xc)   XCENC  =       -83.53458419
  PAW double counting   =    101559.88241684  -101458.92918206
  entropy T*S    EENTRO =         0.00020371
  eigenvalues    EBANDS =       -34.60107336
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88773966 eV

  energy without entropy =      -13.88794338  energy(sigma->0) =      -13.88780757
  exchange ACFDT corr.  =        -0.00279038  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4578: real time      0.4592
    SETDIJ:  cpu time      0.7957: real time      0.7974
    TRIAL :  cpu time    251.8312: real time    252.7591
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    251.9834: real time    252.9221
    CHARGE:  cpu time      0.1437: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time    505.2145: real time    507.0849

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9158782E-05  (-0.5903821E-05)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0011693 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.17468489
  -Hartree energ DENC   =      -706.78554260
  -exchange      EXHF   =        33.32811792
  -V(xc)+E(xc)   XCENC  =       -83.53460021
  PAW double counting   =    101580.91526526  -101479.96203195
  entropy T*S    EENTRO =         0.00019761
  eigenvalues    EBANDS =       -34.60530496
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88774882 eV

  energy without entropy =      -13.88794643  energy(sigma->0) =      -13.88781469
  exchange ACFDT corr.  =        -0.00279454  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0581


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7940       2 -69.6965       3 -69.7598       4 -69.7064       5 -69.8256
 
 
 
 E-fermi :   3.2654     XC(G=0):  -5.1125     alpha+bet : -8.9779

 Fermi energy:         3.2654415983

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8716      1.00000
      2      -9.9245      1.00000
      3      -8.5612      1.00000
      4      -6.7018      1.00000
      5      -4.2497      1.00000
      6      -1.5038      1.00000
      7       1.7566      1.00000
      8       4.6676     -0.00000
      9       5.3558     -0.00000
     10       7.9084     -0.00000
     11       8.0031     -0.00000
     12      11.8872      0.00000
     13      12.2031      0.00000
     14      16.0747      0.00000
     15      16.1271      0.00000
     16      16.2366      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6239      1.00000
      2      -9.6762      1.00000
      3      -8.3116      1.00000
      4      -6.4504      1.00000
      5      -3.9930      1.00000
      6      -1.2530      1.00000
      7       2.0110      1.00000
      8       4.8856     -0.00000
      9       5.5634     -0.00000
     10       8.1079     -0.00000
     11       8.1988     -0.00000
     12      12.0255      0.00000
     13      12.3033      0.00000
     14      12.8385      0.00000
     15      13.6160      0.00000
     16      14.1919      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6239      1.00000
      2      -9.6762      1.00000
      3      -8.3116      1.00000
      4      -6.4504      1.00000
      5      -3.9930      1.00000
      6      -1.2530      1.00000
      7       2.0110      1.00000
      8       4.8856     -0.00000
      9       5.5634     -0.00000
     10       8.1079     -0.00000
     11       8.1988     -0.00000
     12      12.0255      0.00000
     13      12.3033      0.00000
     14      12.8385      0.00000
     15      13.6161      0.00000
     16      14.2232      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6239      1.00000
      2      -9.6762      1.00000
      3      -8.3116      1.00000
      4      -6.4504      1.00000
      5      -3.9930      1.00000
      6      -1.2530      1.00000
      7       2.0110      1.00000
      8       4.8856     -0.00000
      9       5.5634     -0.00000
     10       8.1079     -0.00000
     11       8.1988     -0.00000
     12      12.0255      0.00000
     13      12.3033      0.00000
     14      12.8384      0.00000
     15      13.6162      0.00000
     16      14.4396      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8807      1.00000
      2      -8.9310      1.00000
      3      -7.5625      1.00000
      4      -5.6967      1.00000
      5      -3.2258      1.00000
      6      -0.5040      1.00000
      7       2.7468      1.00077
      8       5.5106     -0.00000
      9       6.1774     -0.00000
     10       8.3927     -0.00000
     11       8.7444      0.00000
     12       9.2852      0.00000
     13       9.7445      0.00000
     14      10.8189      0.00000
     15      12.2899      0.00000
     16      12.6317      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8807      1.00000
      2      -8.9310      1.00000
      3      -7.5625      1.00000
      4      -5.6967      1.00000
      5      -3.2258      1.00000
      6      -0.5040      1.00000
      7       2.7468      1.00077
      8       5.5106     -0.00000
      9       6.1774     -0.00000
     10       8.3927     -0.00000
     11       8.7444      0.00000
     12       9.2852      0.00000
     13       9.7445      0.00000
     14      10.8189      0.00000
     15      12.4458      0.00000
     16      12.6389      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8807      1.00000
      2      -8.9310      1.00000
      3      -7.5625      1.00000
      4      -5.6967      1.00000
      5      -3.2258      1.00000
      6      -0.5040      1.00000
      7       2.7468      1.00077
      8       5.5106     -0.00000
      9       6.1774     -0.00000
     10       8.3927     -0.00000
     11       8.7444      0.00000
     12       9.2852      0.00000
     13       9.7445      0.00000
     14      10.8189      0.00000
     15      12.2867      0.00000
     16      12.6295      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6410      1.00000
      2      -7.6877      1.00000
      3      -6.3129      1.00000
      4      -4.4421      1.00000
      5      -1.9598      1.00000
      6       0.7187      1.00000
      7       3.7551     -0.00144
      8       5.0316     -0.00000
      9       5.9819     -0.00000
     10       6.7143     -0.00000
     11       7.1843     -0.00000
     12       7.3358     -0.00000
     13       8.8124      0.00000
     14       9.7188      0.00000
     15       9.9638      0.00000
     16      11.2430      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6410      1.00000
      2      -7.6877      1.00000
      3      -6.3129      1.00000
      4      -4.4421      1.00000
      5      -1.9598      1.00000
      6       0.7187      1.00000
      7       3.7551     -0.00144
      8       5.0316     -0.00000
      9       5.9819     -0.00000
     10       6.7143     -0.00000
     11       7.1843     -0.00000
     12       7.3358     -0.00000
     13       8.8124      0.00000
     14       9.7187      0.00000
     15       9.9637      0.00000
     16      10.8724      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6410      1.00000
      2      -7.6877      1.00000
      3      -6.3129      1.00000
      4      -4.4421      1.00000
      5      -1.9598      1.00000
      6       0.7187      1.00000
      7       3.7552     -0.00144
      8       5.0316     -0.00000
      9       5.9819     -0.00000
     10       6.7143     -0.00000
     11       7.1843     -0.00000
     12       7.3358     -0.00000
     13       8.8124      0.00000
     14       9.7187      0.00000
     15       9.9637      0.00000
     16      10.8725      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9021      1.00000
      2      -5.9431      1.00000
      3      -4.5616      1.00000
      4      -2.6963      1.00000
      5      -0.2773      1.00000
      6       1.2112      1.00000
      7       2.1112      1.00000
      8       2.8732      1.00905
      9       3.7864     -0.00071
     10       5.4754     -0.00000
     11       5.7130     -0.00000
     12       7.7252     -0.00000
     13       8.1972     -0.00000
     14       8.6816     -0.00000
     15       9.9703      0.00000
     16      11.0240      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9021      1.00000
      2      -5.9431      1.00000
      3      -4.5616      1.00000
      4      -2.6963      1.00000
      5      -0.2773      1.00000
      6       1.2112      1.00000
      7       2.1112      1.00000
      8       2.8732      1.00905
      9       3.7864     -0.00071
     10       5.4754     -0.00000
     11       5.7130     -0.00000
     12       7.7252     -0.00000
     13       8.1972     -0.00000
     14       8.6816     -0.00000
     15       9.9689      0.00000
     16      10.9592      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9021      1.00000
      2      -5.9431      1.00000
      3      -4.5616      1.00000
      4      -2.6963      1.00000
      5      -0.2773      1.00000
      6       1.2112      1.00000
      7       2.1112      1.00000
      8       2.8732      1.00905
      9       3.7864     -0.00071
     10       5.4754     -0.00000
     11       5.7130     -0.00000
     12       7.7252     -0.00000
     13       8.1972     -0.00000
     14       8.6816     -0.00000
     15       9.9685      0.00000
     16      10.9151      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6600      1.00000
      2      -3.6973      1.00000
      3      -2.3295      1.00000
      4      -1.9274      1.00000
      5      -1.0572      1.00000
      6      -0.5200      1.00000
      7       0.5920      1.00000
      8       2.1865      1.00000
      9       2.5941      1.00001
     10       4.6630     -0.00000
     11       4.8775     -0.00000
     12       7.1644     -0.00000
     13       7.6385     -0.00000
     14       9.7830      0.00000
     15       9.9921      0.00000
     16      10.5016      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6600      1.00000
      2      -3.6973      1.00000
      3      -2.3295      1.00000
      4      -1.9274      1.00000
      5      -1.0572      1.00000
      6      -0.5200      1.00000
      7       0.5920      1.00000
      8       2.1865      1.00000
      9       2.5941      1.00001
     10       4.6630     -0.00000
     11       4.8775     -0.00000
     12       7.1644     -0.00000
     13       7.6385     -0.00000
     14       9.7825      0.00000
     15       9.9932      0.00000
     16      10.5067      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6600      1.00000
      2      -3.6973      1.00000
      3      -2.3295      1.00000
      4      -1.9274      1.00000
      5      -1.0572      1.00000
      6      -0.5200      1.00000
      7       0.5920      1.00000
      8       2.1865      1.00000
      9       2.5941      1.00001
     10       4.6630     -0.00000
     11       4.8775     -0.00000
     12       7.1644     -0.00000
     13       7.6385     -0.00000
     14       9.7826      0.00000
     15       9.9896      0.00000
     16      10.5063      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1285      1.00000
      2      -9.1795      1.00000
      3      -7.8123      1.00000
      4      -5.9479      1.00000
      5      -3.4811      1.00000
      6      -0.7528      1.00000
      7       2.5069      1.00000
      8       5.3110     -0.00000
      9       5.9755     -0.00000
     10       8.4875     -0.00000
     11       8.5531     -0.00000
     12      10.9951      0.00000
     13      11.0332      0.00000
     14      11.5488      0.00000
     15      11.7039      0.00000
     16      12.6137      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1285      1.00000
      2      -9.1795      1.00000
      3      -7.8123      1.00000
      4      -5.9479      1.00000
      5      -3.4811      1.00000
      6      -0.7528      1.00000
      7       2.5069      1.00000
      8       5.3110     -0.00000
      9       5.9755     -0.00000
     10       8.4875     -0.00000
     11       8.5531     -0.00000
     12      10.9950      0.00000
     13      11.0333      0.00000
     14      11.5498      0.00000
     15      11.7104      0.00000
     16      12.5787      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1285      1.00000
      2      -9.1795      1.00000
      3      -7.8123      1.00000
      4      -5.9479      1.00000
      5      -3.4811      1.00000
      6      -0.7528      1.00000
      7       2.5069      1.00000
      8       5.3110     -0.00000
      9       5.9755     -0.00000
     10       8.4875     -0.00000
     11       8.5531     -0.00000
     12      10.9950      0.00000
     13      11.0333      0.00000
     14      11.5498      0.00000
     15      11.7126      0.00000
     16      12.5972      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1370      1.00000
      2      -8.1853      1.00000
      3      -6.8130      1.00000
      4      -4.9438      1.00000
      5      -2.4638      1.00000
      6       0.2370      1.00000
      7       3.4340     -0.00083
      8       6.0026     -0.00000
      9       6.7246     -0.00000
     10       7.2999     -0.00000
     11       7.9319     -0.00000
     12       8.9700      0.00000
     13       9.1733      0.00000
     14       9.5898      0.00000
     15       9.8179      0.00000
     16      10.2705      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1370      1.00000
      2      -8.1853      1.00000
      3      -6.8130      1.00000
      4      -4.9438      1.00000
      5      -2.4638      1.00000
      6       0.2370      1.00000
      7       3.4340     -0.00083
      8       6.0026     -0.00000
      9       6.7246     -0.00000
     10       7.2999     -0.00000
     11       7.9319     -0.00000
     12       8.9700      0.00000
     13       9.1733      0.00000
     14       9.5899      0.00000
     15       9.8178      0.00000
     16      10.2708      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1370      1.00000
      2      -8.1853      1.00000
      3      -6.8130      1.00000
      4      -4.9438      1.00000
      5      -2.4638      1.00000
      6       0.2370      1.00000
      7       3.4340     -0.00083
      8       6.0026     -0.00000
      9       6.7246     -0.00000
     10       7.2999     -0.00000
     11       7.9319     -0.00000
     12       8.9700      0.00000
     13       9.1733      0.00000
     14       9.5898      0.00000
     15       9.8179      0.00000
     16      10.2724      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1370      1.00000
      2      -8.1853      1.00000
      3      -6.8130      1.00000
      4      -4.9438      1.00000
      5      -2.4638      1.00000
      6       0.2370      1.00000
      7       3.4340     -0.00083
      8       6.0026     -0.00000
      9       6.7246     -0.00000
     10       7.2999     -0.00000
     11       7.9319     -0.00000
     12       8.9700      0.00000
     13       9.1733      0.00000
     14       9.5898      0.00000
     15       9.8178      0.00000
     16      10.2702      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1370      1.00000
      2      -8.1853      1.00000
      3      -6.8130      1.00000
      4      -4.9438      1.00000
      5      -2.4638      1.00000
      6       0.2370      1.00000
      7       3.4340     -0.00083
      8       6.0026     -0.00000
      9       6.7246     -0.00000
     10       7.2999     -0.00000
     11       7.9319     -0.00000
     12       8.9700      0.00000
     13       9.1733      0.00000
     14       9.5899      0.00000
     15       9.8178      0.00000
     16      10.2734      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1370      1.00000
      2      -8.1853      1.00000
      3      -6.8130      1.00000
      4      -4.9438      1.00000
      5      -2.4638      1.00000
      6       0.2370      1.00000
      7       3.4340     -0.00083
      8       6.0026     -0.00000
      9       6.7246     -0.00000
     10       7.2999     -0.00000
     11       7.9319     -0.00000
     12       8.9700      0.00000
     13       9.1733      0.00000
     14       9.5898      0.00000
     15       9.8179      0.00000
     16      10.2704      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6477      1.00000
      2      -6.6914      1.00000
      3      -5.3122      1.00000
      4      -3.4418      1.00000
      5      -0.9683      1.00000
      6       1.6263      1.00000
      7       3.1989      0.76527
      8       4.2359     -0.00000
      9       5.1348     -0.00000
     10       5.6188     -0.00000
     11       7.1694     -0.00000
     12       7.5044     -0.00000
     13       8.0400     -0.00000
     14       8.5065     -0.00000
     15       9.0420      0.00000
     16       9.6447      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6477      1.00000
      2      -6.6914      1.00000
      3      -5.3122      1.00000
      4      -3.4418      1.00000
      5      -0.9683      1.00000
      6       1.6263      1.00000
      7       3.1989      0.76527
      8       4.2359     -0.00000
      9       5.1348     -0.00000
     10       5.6188     -0.00000
     11       7.1694     -0.00000
     12       7.5044     -0.00000
     13       8.0400     -0.00000
     14       8.5065     -0.00000
     15       9.0420      0.00000
     16       9.6444      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6477      1.00000
      2      -6.6914      1.00000
      3      -5.3122      1.00000
      4      -3.4418      1.00000
      5      -0.9683      1.00000
      6       1.6263      1.00000
      7       3.1989      0.76525
      8       4.2359     -0.00000
      9       5.1348     -0.00000
     10       5.6188     -0.00000
     11       7.1694     -0.00000
     12       7.5044     -0.00000
     13       8.0400     -0.00000
     14       8.5065     -0.00000
     15       9.0420      0.00000
     16       9.6445      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6477      1.00000
      2      -6.6914      1.00000
      3      -5.3122      1.00000
      4      -3.4418      1.00000
      5      -0.9683      1.00000
      6       1.6263      1.00000
      7       3.1989      0.76527
      8       4.2359     -0.00000
      9       5.1348     -0.00000
     10       5.6188     -0.00000
     11       7.1694     -0.00000
     12       7.5044     -0.00000
     13       8.0400     -0.00000
     14       8.5065     -0.00000
     15       9.0420      0.00000
     16       9.6444      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6477      1.00000
      2      -6.6914      1.00000
      3      -5.3122      1.00000
      4      -3.4418      1.00000
      5      -0.9683      1.00000
      6       1.6263      1.00000
      7       3.1989      0.76525
      8       4.2359     -0.00000
      9       5.1348     -0.00000
     10       5.6188     -0.00000
     11       7.1694     -0.00000
     12       7.5044     -0.00000
     13       8.0400     -0.00000
     14       8.5065     -0.00000
     15       9.0420      0.00000
     16       9.6455      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6477      1.00000
      2      -6.6914      1.00000
      3      -5.3122      1.00000
      4      -3.4418      1.00000
      5      -0.9683      1.00000
      6       1.6263      1.00000
      7       3.1989      0.76527
      8       4.2359     -0.00000
      9       5.1348     -0.00000
     10       5.6188     -0.00000
     11       7.1694     -0.00000
     12       7.5044     -0.00000
     13       8.0400     -0.00000
     14       8.5064     -0.00000
     15       9.0420      0.00000
     16       9.6460      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6564      1.00000
      2      -4.6948      1.00000
      3      -3.3137      1.00000
      4      -1.4800      1.00000
      5      -0.2347      1.00000
      6       0.4817      1.00000
      7       1.3408      1.00000
      8       2.4254      1.00000
      9       3.7933     -0.00061
     10       4.1047     -0.00000
     11       6.2540     -0.00000
     12       6.7146     -0.00000
     13       7.7238     -0.00000
     14       8.4683     -0.00000
     15       8.9519      0.00000
     16       9.6700      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6564      1.00000
      2      -4.6948      1.00000
      3      -3.3137      1.00000
      4      -1.4800      1.00000
      5      -0.2347      1.00000
      6       0.4817      1.00000
      7       1.3408      1.00000
      8       2.4254      1.00000
      9       3.7933     -0.00061
     10       4.1047     -0.00000
     11       6.2540     -0.00000
     12       6.7146     -0.00000
     13       7.7238     -0.00000
     14       8.4615     -0.00000
     15       9.0887      0.00000
     16       9.7121      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6564      1.00000
      2      -4.6948      1.00000
      3      -3.3137      1.00000
      4      -1.4800      1.00000
      5      -0.2347      1.00000
      6       0.4817      1.00000
      7       1.3408      1.00000
      8       2.4254      1.00000
      9       3.7933     -0.00061
     10       4.1047     -0.00000
     11       6.2540     -0.00000
     12       6.7146     -0.00000
     13       7.7238     -0.00000
     14       8.4612     -0.00000
     15       8.9424      0.00000
     16       9.4112      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6564      1.00000
      2      -4.6948      1.00000
      3      -3.3137      1.00000
      4      -1.4800      1.00000
      5      -0.2347      1.00000
      6       0.4817      1.00000
      7       1.3408      1.00000
      8       2.4254      1.00000
      9       3.7933     -0.00061
     10       4.1047     -0.00000
     11       6.2540     -0.00000
     12       6.7146     -0.00000
     13       7.7238     -0.00000
     14       8.4638     -0.00000
     15       8.9424      0.00000
     16       9.5751      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6564      1.00000
      2      -4.6948      1.00000
      3      -3.3137      1.00000
      4      -1.4800      1.00000
      5      -0.2347      1.00000
      6       0.4817      1.00000
      7       1.3408      1.00000
      8       2.4254      1.00000
      9       3.7933     -0.00061
     10       4.1047     -0.00000
     11       6.2540     -0.00000
     12       6.7146     -0.00000
     13       7.7238     -0.00000
     14       8.4619     -0.00000
     15       8.9485      0.00000
     16       9.4714      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6564      1.00000
      2      -4.6948      1.00000
      3      -3.3137      1.00000
      4      -1.4800      1.00000
      5      -0.2347      1.00000
      6       0.4817      1.00000
      7       1.3408      1.00000
      8       2.4254      1.00000
      9       3.7933     -0.00061
     10       4.1047     -0.00000
     11       6.2540     -0.00000
     12       6.7146     -0.00000
     13       7.7238     -0.00000
     14       8.4612     -0.00000
     15       8.9424      0.00000
     16       9.3992      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1779      1.00000
      2      -3.1500      1.00000
      3      -2.2138      1.00000
      4      -2.2067      1.00000
      5      -1.0715      1.00000
      6      -0.6782      1.00000
      7       0.8347      1.00000
      8       1.5934      1.00000
      9       3.5887     -0.02230
     10       3.7396     -0.00200
     11       5.8330     -0.00000
     12       6.2207     -0.00000
     13       7.3921     -0.00000
     14       8.1866     -0.00000
     15       9.0121      0.00000
     16       9.3098      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1779      1.00000
      2      -3.1500      1.00000
      3      -2.2138      1.00000
      4      -2.2067      1.00000
      5      -1.0715      1.00000
      6      -0.6782      1.00000
      7       0.8347      1.00000
      8       1.5934      1.00000
      9       3.5887     -0.02229
     10       3.7396     -0.00200
     11       5.8330     -0.00000
     12       6.2207     -0.00000
     13       7.3921     -0.00000
     14       8.1866     -0.00000
     15       9.0118      0.00000
     16       9.2964      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1779      1.00000
      2      -3.1500      1.00000
      3      -2.2138      1.00000
      4      -2.2067      1.00000
      5      -1.0715      1.00000
      6      -0.6782      1.00000
      7       0.8347      1.00000
      8       1.5934      1.00000
      9       3.5887     -0.02230
     10       3.7396     -0.00200
     11       5.8330     -0.00000
     12       6.2207     -0.00000
     13       7.3921     -0.00000
     14       8.1866     -0.00000
     15       9.0118      0.00000
     16       9.3004      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8960      1.00000
      2      -6.9407      1.00000
      3      -5.5625      1.00000
      4      -3.6917      1.00000
      5      -1.2116      1.00000
      6       1.4363      1.00000
      7       4.3312     -0.00000
      8       5.4795     -0.00000
      9       5.8722     -0.00000
     10       6.5069     -0.00000
     11       6.8088     -0.00000
     12       7.3089     -0.00000
     13       7.7853     -0.00000
     14       7.8893     -0.00000
     15       8.0295     -0.00000
     16       9.4401      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8960      1.00000
      2      -6.9407      1.00000
      3      -5.5625      1.00000
      4      -3.6917      1.00000
      5      -1.2116      1.00000
      6       1.4363      1.00000
      7       4.3312     -0.00000
      8       5.4795     -0.00000
      9       5.8722     -0.00000
     10       6.5069     -0.00000
     11       6.8088     -0.00000
     12       7.3089     -0.00000
     13       7.7853     -0.00000
     14       7.8893     -0.00000
     15       8.0295     -0.00000
     16       9.5190      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8960      1.00000
      2      -6.9407      1.00000
      3      -5.5625      1.00000
      4      -3.6917      1.00000
      5      -1.2116      1.00000
      6       1.4363      1.00000
      7       4.3312     -0.00000
      8       5.4795     -0.00000
      9       5.8722     -0.00000
     10       6.5069     -0.00000
     11       6.8088     -0.00000
     12       7.3089     -0.00000
     13       7.7853     -0.00000
     14       7.8893     -0.00000
     15       8.0295     -0.00000
     16       9.4562      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1538      1.00000
      2      -5.1944      1.00000
      3      -3.8113      1.00000
      4      -1.9551      1.00000
      5       0.4371      1.00000
      6       1.9379      1.00000
      7       2.7891      1.00192
      8       3.5293     -0.03424
      9       4.4490     -0.00000
     10       4.6273     -0.00000
     11       5.5079     -0.00000
     12       6.0757     -0.00000
     13       6.6500     -0.00000
     14       7.1732     -0.00000
     15       8.4849     -0.00000
     16       8.8568      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1538      1.00000
      2      -5.1944      1.00000
      3      -3.8113      1.00000
      4      -1.9551      1.00000
      5       0.4371      1.00000
      6       1.9380      1.00000
      7       2.7891      1.00192
      8       3.5293     -0.03424
      9       4.4490     -0.00000
     10       4.6273     -0.00000
     11       5.5079     -0.00000
     12       6.0757     -0.00000
     13       6.6500     -0.00000
     14       7.1732     -0.00000
     15       8.4701     -0.00000
     16       8.8503      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1538      1.00000
      2      -5.1944      1.00000
      3      -3.8113      1.00000
      4      -1.9551      1.00000
      5       0.4371      1.00000
      6       1.9380      1.00000
      7       2.7891      1.00193
      8       3.5293     -0.03424
      9       4.4490     -0.00000
     10       4.6273     -0.00000
     11       5.5079     -0.00000
     12       6.0758     -0.00000
     13       6.6500     -0.00000
     14       7.1732     -0.00000
     15       8.4649     -0.00000
     16       8.8258      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1538      1.00000
      2      -5.1944      1.00000
      3      -3.8113      1.00000
      4      -1.9551      1.00000
      5       0.4371      1.00000
      6       1.9380      1.00000
      7       2.7891      1.00192
      8       3.5293     -0.03424
      9       4.4490     -0.00000
     10       4.6273     -0.00000
     11       5.5079     -0.00000
     12       6.0757     -0.00000
     13       6.6500     -0.00000
     14       7.1732     -0.00000
     15       8.4725     -0.00000
     16       8.8401      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1538      1.00000
      2      -5.1944      1.00000
      3      -3.8113      1.00000
      4      -1.9551      1.00000
      5       0.4371      1.00000
      6       1.9379      1.00000
      7       2.7891      1.00193
      8       3.5293     -0.03424
      9       4.4490     -0.00000
     10       4.6273     -0.00000
     11       5.5079     -0.00000
     12       6.0757     -0.00000
     13       6.6500     -0.00000
     14       7.1732     -0.00000
     15       8.4653     -0.00000
     16       8.8661      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1538      1.00000
      2      -5.1944      1.00000
      3      -3.8113      1.00000
      4      -1.9551      1.00000
      5       0.4371      1.00000
      6       1.9380      1.00000
      7       2.7891      1.00193
      8       3.5293     -0.03424
      9       4.4490     -0.00000
     10       4.6273     -0.00000
     11       5.5079     -0.00000
     12       6.0757     -0.00000
     13       6.6500     -0.00000
     14       7.1732     -0.00000
     15       8.5845     -0.00000
     16       9.1137      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9075      1.00000
      2      -2.9496      1.00000
      3      -1.5873      1.00000
      4      -1.1757      1.00000
      5      -0.3247      1.00000
      6       0.1973      1.00000
      7       1.3184      1.00000
      8       2.8116      1.00305
      9       3.1847      0.81305
     10       4.1056     -0.00000
     11       4.8339     -0.00000
     12       5.6178     -0.00000
     13       5.8962     -0.00000
     14       6.7908     -0.00000
     15       7.9238     -0.00000
     16       8.3088     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9075      1.00000
      2      -2.9496      1.00000
      3      -1.5873      1.00000
      4      -1.1757      1.00000
      5      -0.3247      1.00000
      6       0.1973      1.00000
      7       1.3184      1.00000
      8       2.8116      1.00305
      9       3.1847      0.81302
     10       4.1056     -0.00000
     11       4.8339     -0.00000
     12       5.6178     -0.00000
     13       5.8961     -0.00000
     14       6.7908     -0.00000
     15       7.9227     -0.00000
     16       8.3554     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9075      1.00000
      2      -2.9496      1.00000
      3      -1.5873      1.00000
      4      -1.1757      1.00000
      5      -0.3247      1.00000
      6       0.1973      1.00000
      7       1.3184      1.00000
      8       2.8116      1.00305
      9       3.1847      0.81303
     10       4.1056     -0.00000
     11       4.8339     -0.00000
     12       5.6178     -0.00000
     13       5.8961     -0.00000
     14       6.7908     -0.00000
     15       7.9219     -0.00000
     16       8.3892     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9075      1.00000
      2      -2.9496      1.00000
      3      -1.5873      1.00000
      4      -1.1757      1.00000
      5      -0.3247      1.00000
      6       0.1973      1.00000
      7       1.3184      1.00000
      8       2.8116      1.00305
      9       3.1847      0.81305
     10       4.1056     -0.00000
     11       4.8339     -0.00000
     12       5.6178     -0.00000
     13       5.8961     -0.00000
     14       6.7908     -0.00000
     15       7.9228     -0.00000
     16       8.3352     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9075      1.00000
      2      -2.9496      1.00000
      3      -1.5873      1.00000
      4      -1.1757      1.00000
      5      -0.3247      1.00000
      6       0.1973      1.00000
      7       1.3184      1.00000
      8       2.8116      1.00305
      9       3.1847      0.81303
     10       4.1056     -0.00000
     11       4.8339     -0.00000
     12       5.6178     -0.00000
     13       5.8961     -0.00000
     14       6.7908     -0.00000
     15       7.9252     -0.00000
     16       8.2859     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9075      1.00000
      2      -2.9496      1.00000
      3      -1.5873      1.00000
      4      -1.1757      1.00000
      5      -0.3247      1.00000
      6       0.1973      1.00000
      7       1.3184      1.00000
      8       2.8116      1.00305
      9       3.1847      0.81301
     10       4.1056     -0.00000
     11       4.8339     -0.00000
     12       5.6178     -0.00000
     13       5.8962     -0.00000
     14       6.7908     -0.00000
     15       7.9231     -0.00000
     16       8.4127     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1554      1.00000
      2      -3.1976      1.00000
      3      -1.8234      1.00000
      4      -0.0483      1.00000
      5       1.2374      1.00000
      6       1.2465      1.00000
      7       1.7677      1.00000
      8       2.1886      1.00000
      9       2.9275      1.01902
     10       3.4490     -0.01424
     11       4.2101     -0.00000
     12       5.3059     -0.00000
     13       5.3659     -0.00000
     14       6.0290     -0.00000
     15       7.8729     -0.00000
     16       7.9799     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1554      1.00000
      2      -3.1976      1.00000
      3      -1.8234      1.00000
      4      -0.0483      1.00000
      5       1.2374      1.00000
      6       1.2465      1.00000
      7       1.7677      1.00000
      8       2.1886      1.00000
      9       2.9276      1.01902
     10       3.4490     -0.01425
     11       4.2101     -0.00000
     12       5.3059     -0.00000
     13       5.3659     -0.00000
     14       6.0290     -0.00000
     15       7.8730     -0.00000
     16       7.9180     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1554      1.00000
      2      -3.1976      1.00000
      3      -1.8234      1.00000
      4      -0.0483      1.00000
      5       1.2374      1.00000
      6       1.2465      1.00000
      7       1.7677      1.00000
      8       2.1886      1.00000
      9       2.9276      1.01902
     10       3.4490     -0.01425
     11       4.2101     -0.00000
     12       5.3059     -0.00000
     13       5.3659     -0.00000
     14       6.0290     -0.00000
     15       7.8829     -0.00000
     16       7.9186     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6775      1.00000
      2      -1.6468      1.00000
      3      -0.7456      1.00000
      4      -0.7121      1.00000
      5       0.3788      1.00000
      6       0.7471      1.00000
      7       1.0372      1.00000
      8       1.7898      1.00000
      9       2.3323      1.00000
     10       2.5967      1.00001
     11       3.9179     -0.00002
     12       5.2045     -0.00000
     13       5.4324     -0.00000
     14       5.6138     -0.00000
     15       7.3056     -0.00000
     16       7.6345     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6775      1.00000
      2      -1.6468      1.00000
      3      -0.7456      1.00000
      4      -0.7121      1.00000
      5       0.3788      1.00000
      6       0.7471      1.00000
      7       1.0372      1.00000
      8       1.7898      1.00000
      9       2.3323      1.00000
     10       2.5967      1.00001
     11       3.9179     -0.00002
     12       5.2045     -0.00000
     13       5.4324     -0.00000
     14       5.6138     -0.00000
     15       7.3075     -0.00000
     16       7.6835     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6775      1.00000
      2      -1.6468      1.00000
      3      -0.7456      1.00000
      4      -0.7121      1.00000
      5       0.3788      1.00000
      6       0.7471      1.00000
      7       1.0372      1.00000
      8       1.7898      1.00000
      9       2.3323      1.00000
     10       2.5967      1.00001
     11       3.9179     -0.00002
     12       5.2045     -0.00000
     13       5.4324     -0.00000
     14       5.6138     -0.00000
     15       7.3057     -0.00000
     16       7.6558     -0.00000
 Fermi energy:         3.2654415983

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8716      1.00000
      2      -9.9245      1.00000
      3      -8.5612      1.00000
      4      -6.7018      1.00000
      5      -4.2497      1.00000
      6      -1.5038      1.00000
      7       1.7566      1.00000
      8       4.6676     -0.00000
      9       5.3558     -0.00000
     10       7.9084     -0.00000
     11       8.0031     -0.00000
     12      11.8872      0.00000
     13      12.2031      0.00000
     14      16.0780      0.00000
     15      16.1195      0.00000
     16      16.3297      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6239      1.00000
      2      -9.6762      1.00000
      3      -8.3116      1.00000
      4      -6.4504      1.00000
      5      -3.9930      1.00000
      6      -1.2530      1.00000
      7       2.0110      1.00000
      8       4.8856     -0.00000
      9       5.5634     -0.00000
     10       8.1079     -0.00000
     11       8.1988     -0.00000
     12      12.0255      0.00000
     13      12.3033      0.00000
     14      12.8384      0.00000
     15      13.6161      0.00000
     16      14.2910      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6239      1.00000
      2      -9.6762      1.00000
      3      -8.3116      1.00000
      4      -6.4504      1.00000
      5      -3.9930      1.00000
      6      -1.2530      1.00000
      7       2.0110      1.00000
      8       4.8856     -0.00000
      9       5.5634     -0.00000
     10       8.1079     -0.00000
     11       8.1988     -0.00000
     12      12.0255      0.00000
     13      12.3033      0.00000
     14      12.8385      0.00000
     15      13.6160      0.00000
     16      14.2120      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6239      1.00000
      2      -9.6762      1.00000
      3      -8.3116      1.00000
      4      -6.4504      1.00000
      5      -3.9930      1.00000
      6      -1.2530      1.00000
      7       2.0110      1.00000
      8       4.8856     -0.00000
      9       5.5634     -0.00000
     10       8.1079     -0.00000
     11       8.1988     -0.00000
     12      12.0255      0.00000
     13      12.3033      0.00000
     14      12.8385      0.00000
     15      13.6160      0.00000
     16      14.2373      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8807      1.00000
      2      -8.9310      1.00000
      3      -7.5625      1.00000
      4      -5.6967      1.00000
      5      -3.2258      1.00000
      6      -0.5040      1.00000
      7       2.7468      1.00077
      8       5.5106     -0.00000
      9       6.1774     -0.00000
     10       8.3927     -0.00000
     11       8.7444      0.00000
     12       9.2852      0.00000
     13       9.7445      0.00000
     14      10.8189      0.00000
     15      12.2896      0.00000
     16      12.6597      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8807      1.00000
      2      -8.9310      1.00000
      3      -7.5625      1.00000
      4      -5.6967      1.00000
      5      -3.2258      1.00000
      6      -0.5040      1.00000
      7       2.7468      1.00077
      8       5.5106     -0.00000
      9       6.1774     -0.00000
     10       8.3927     -0.00000
     11       8.7444      0.00000
     12       9.2852      0.00000
     13       9.7445      0.00000
     14      10.8189      0.00000
     15      12.2863      0.00000
     16      12.6294      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8807      1.00000
      2      -8.9310      1.00000
      3      -7.5625      1.00000
      4      -5.6967      1.00000
      5      -3.2258      1.00000
      6      -0.5040      1.00000
      7       2.7468      1.00077
      8       5.5106     -0.00000
      9       6.1774     -0.00000
     10       8.3927     -0.00000
     11       8.7444      0.00000
     12       9.2852      0.00000
     13       9.7445      0.00000
     14      10.8189      0.00000
     15      12.2854      0.00000
     16      12.6286      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6410      1.00000
      2      -7.6877      1.00000
      3      -6.3129      1.00000
      4      -4.4421      1.00000
      5      -1.9598      1.00000
      6       0.7187      1.00000
      7       3.7552     -0.00144
      8       5.0316     -0.00000
      9       5.9819     -0.00000
     10       6.7143     -0.00000
     11       7.1843     -0.00000
     12       7.3358     -0.00000
     13       8.8124      0.00000
     14       9.7187      0.00000
     15       9.9637      0.00000
     16      10.8728      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6410      1.00000
      2      -7.6877      1.00000
      3      -6.3129      1.00000
      4      -4.4421      1.00000
      5      -1.9598      1.00000
      6       0.7187      1.00000
      7       3.7552     -0.00144
      8       5.0316     -0.00000
      9       5.9819     -0.00000
     10       6.7143     -0.00000
     11       7.1843     -0.00000
     12       7.3358     -0.00000
     13       8.8124      0.00000
     14       9.7187      0.00000
     15       9.9637      0.00000
     16      10.8724      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6410      1.00000
      2      -7.6877      1.00000
      3      -6.3129      1.00000
      4      -4.4421      1.00000
      5      -1.9598      1.00000
      6       0.7187      1.00000
      7       3.7551     -0.00144
      8       5.0316     -0.00000
      9       5.9819     -0.00000
     10       6.7143     -0.00000
     11       7.1843     -0.00000
     12       7.3358     -0.00000
     13       8.8124      0.00000
     14       9.7187      0.00000
     15       9.9637      0.00000
     16      10.8725      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9021      1.00000
      2      -5.9431      1.00000
      3      -4.5616      1.00000
      4      -2.6963      1.00000
      5      -0.2773      1.00000
      6       1.2112      1.00000
      7       2.1112      1.00000
      8       2.8732      1.00905
      9       3.7864     -0.00071
     10       5.4754     -0.00000
     11       5.7130     -0.00000
     12       7.7252     -0.00000
     13       8.1972     -0.00000
     14       8.6816     -0.00000
     15       9.9685      0.00000
     16      10.9138      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9021      1.00000
      2      -5.9431      1.00000
      3      -4.5616      1.00000
      4      -2.6963      1.00000
      5      -0.2773      1.00000
      6       1.2112      1.00000
      7       2.1112      1.00000
      8       2.8732      1.00905
      9       3.7864     -0.00071
     10       5.4754     -0.00000
     11       5.7130     -0.00000
     12       7.7252     -0.00000
     13       8.1972     -0.00000
     14       8.6816     -0.00000
     15       9.9686      0.00000
     16      10.9248      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9021      1.00000
      2      -5.9431      1.00000
      3      -4.5616      1.00000
      4      -2.6963      1.00000
      5      -0.2773      1.00000
      6       1.2112      1.00000
      7       2.1112      1.00000
      8       2.8732      1.00905
      9       3.7864     -0.00071
     10       5.4754     -0.00000
     11       5.7130     -0.00000
     12       7.7252     -0.00000
     13       8.1972     -0.00000
     14       8.6816     -0.00000
     15       9.9686      0.00000
     16      10.9443      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6600      1.00000
      2      -3.6973      1.00000
      3      -2.3295      1.00000
      4      -1.9274      1.00000
      5      -1.0572      1.00000
      6      -0.5200      1.00000
      7       0.5920      1.00000
      8       2.1865      1.00000
      9       2.5941      1.00001
     10       4.6630     -0.00000
     11       4.8775     -0.00000
     12       7.1644     -0.00000
     13       7.6385     -0.00000
     14       9.7825      0.00000
     15       9.9942      0.00000
     16      10.5022      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6600      1.00000
      2      -3.6973      1.00000
      3      -2.3295      1.00000
      4      -1.9274      1.00000
      5      -1.0572      1.00000
      6      -0.5200      1.00000
      7       0.5920      1.00000
      8       2.1865      1.00000
      9       2.5941      1.00001
     10       4.6630     -0.00000
     11       4.8775     -0.00000
     12       7.1644     -0.00000
     13       7.6385     -0.00000
     14       9.7890      0.00000
     15      10.0018      0.00000
     16      10.4638      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6600      1.00000
      2      -3.6973      1.00000
      3      -2.3295      1.00000
      4      -1.9274      1.00000
      5      -1.0572      1.00000
      6      -0.5200      1.00000
      7       0.5920      1.00000
      8       2.1865      1.00000
      9       2.5941      1.00001
     10       4.6630     -0.00000
     11       4.8775     -0.00000
     12       7.1644     -0.00000
     13       7.6385     -0.00000
     14       9.7828      0.00000
     15       9.9907      0.00000
     16      10.5035      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1285      1.00000
      2      -9.1795      1.00000
      3      -7.8123      1.00000
      4      -5.9479      1.00000
      5      -3.4811      1.00000
      6      -0.7528      1.00000
      7       2.5069      1.00000
      8       5.3110     -0.00000
      9       5.9755     -0.00000
     10       8.4875     -0.00000
     11       8.5531     -0.00000
     12      10.9950      0.00000
     13      11.0334      0.00000
     14      11.5501      0.00000
     15      11.7118      0.00000
     16      12.5754      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1285      1.00000
      2      -9.1795      1.00000
      3      -7.8123      1.00000
      4      -5.9479      1.00000
      5      -3.4811      1.00000
      6      -0.7528      1.00000
      7       2.5069      1.00000
      8       5.3110     -0.00000
      9       5.9755     -0.00000
     10       8.4875     -0.00000
     11       8.5531     -0.00000
     12      10.9950      0.00000
     13      11.0332      0.00000
     14      11.5504      0.00000
     15      11.7034      0.00000
     16      12.5852      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1285      1.00000
      2      -9.1795      1.00000
      3      -7.8123      1.00000
      4      -5.9479      1.00000
      5      -3.4811      1.00000
      6      -0.7528      1.00000
      7       2.5069      1.00000
      8       5.3110     -0.00000
      9       5.9755     -0.00000
     10       8.4875     -0.00000
     11       8.5531     -0.00000
     12      10.9950      0.00000
     13      11.0332      0.00000
     14      11.5495      0.00000
     15      11.7080      0.00000
     16      12.5622      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1370      1.00000
      2      -8.1853      1.00000
      3      -6.8130      1.00000
      4      -4.9438      1.00000
      5      -2.4638      1.00000
      6       0.2370      1.00000
      7       3.4340     -0.00084
      8       6.0026     -0.00000
      9       6.7245     -0.00000
     10       7.2999     -0.00000
     11       7.9319     -0.00000
     12       8.9700      0.00000
     13       9.1733      0.00000
     14       9.5898      0.00000
     15       9.8178      0.00000
     16      10.2853      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1370      1.00000
      2      -8.1853      1.00000
      3      -6.8130      1.00000
      4      -4.9438      1.00000
      5      -2.4638      1.00000
      6       0.2370      1.00000
      7       3.4340     -0.00083
      8       6.0026     -0.00000
      9       6.7245     -0.00000
     10       7.2999     -0.00000
     11       7.9319     -0.00000
     12       8.9700      0.00000
     13       9.1733      0.00000
     14       9.5898      0.00000
     15       9.8180      0.00000
     16      10.2825      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1370      1.00000
      2      -8.1853      1.00000
      3      -6.8130      1.00000
      4      -4.9438      1.00000
      5      -2.4638      1.00000
      6       0.2370      1.00000
      7       3.4340     -0.00083
      8       6.0026     -0.00000
      9       6.7245     -0.00000
     10       7.2999     -0.00000
     11       7.9319     -0.00000
     12       8.9700      0.00000
     13       9.1733      0.00000
     14       9.5898      0.00000
     15       9.8178      0.00000
     16      10.2730      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1370      1.00000
      2      -8.1853      1.00000
      3      -6.8130      1.00000
      4      -4.9438      1.00000
      5      -2.4638      1.00000
      6       0.2370      1.00000
      7       3.4340     -0.00083
      8       6.0026     -0.00000
      9       6.7245     -0.00000
     10       7.2999     -0.00000
     11       7.9319     -0.00000
     12       8.9700      0.00000
     13       9.1733      0.00000
     14       9.5898      0.00000
     15       9.8178      0.00000
     16      10.2711      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1370      1.00000
      2      -8.1853      1.00000
      3      -6.8130      1.00000
      4      -4.9438      1.00000
      5      -2.4638      1.00000
      6       0.2370      1.00000
      7       3.4340     -0.00083
      8       6.0026     -0.00000
      9       6.7245     -0.00000
     10       7.2999     -0.00000
     11       7.9319     -0.00000
     12       8.9700      0.00000
     13       9.1733      0.00000
     14       9.5898      0.00000
     15       9.8179      0.00000
     16      10.2700      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1370      1.00000
      2      -8.1853      1.00000
      3      -6.8130      1.00000
      4      -4.9438      1.00000
      5      -2.4638      1.00000
      6       0.2370      1.00000
      7       3.4340     -0.00083
      8       6.0026     -0.00000
      9       6.7245     -0.00000
     10       7.2999     -0.00000
     11       7.9319     -0.00000
     12       8.9700      0.00000
     13       9.1733      0.00000
     14       9.5898      0.00000
     15       9.8178      0.00000
     16      10.2707      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6477      1.00000
      2      -6.6914      1.00000
      3      -5.3122      1.00000
      4      -3.4418      1.00000
      5      -0.9683      1.00000
      6       1.6263      1.00000
      7       3.1989      0.76526
      8       4.2359     -0.00000
      9       5.1348     -0.00000
     10       5.6188     -0.00000
     11       7.1694     -0.00000
     12       7.5044     -0.00000
     13       8.0400     -0.00000
     14       8.5064     -0.00000
     15       9.0420      0.00000
     16       9.6446      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6477      1.00000
      2      -6.6914      1.00000
      3      -5.3122      1.00000
      4      -3.4418      1.00000
      5      -0.9683      1.00000
      6       1.6263      1.00000
      7       3.1989      0.76527
      8       4.2359     -0.00000
      9       5.1348     -0.00000
     10       5.6188     -0.00000
     11       7.1694     -0.00000
     12       7.5044     -0.00000
     13       8.0400     -0.00000
     14       8.5065     -0.00000
     15       9.0420      0.00000
     16       9.6524      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6477      1.00000
      2      -6.6914      1.00000
      3      -5.3122      1.00000
      4      -3.4418      1.00000
      5      -0.9683      1.00000
      6       1.6263      1.00000
      7       3.1989      0.76527
      8       4.2359     -0.00000
      9       5.1348     -0.00000
     10       5.6188     -0.00000
     11       7.1694     -0.00000
     12       7.5044     -0.00000
     13       8.0400     -0.00000
     14       8.5065     -0.00000
     15       9.0420      0.00000
     16       9.6445      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6477      1.00000
      2      -6.6914      1.00000
      3      -5.3122      1.00000
      4      -3.4418      1.00000
      5      -0.9683      1.00000
      6       1.6263      1.00000
      7       3.1989      0.76526
      8       4.2359     -0.00000
      9       5.1348     -0.00000
     10       5.6188     -0.00000
     11       7.1694     -0.00000
     12       7.5044     -0.00000
     13       8.0400     -0.00000
     14       8.5064     -0.00000
     15       9.0421      0.00000
     16       9.6459      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6477      1.00000
      2      -6.6914      1.00000
      3      -5.3122      1.00000
      4      -3.4418      1.00000
      5      -0.9683      1.00000
      6       1.6263      1.00000
      7       3.1989      0.76527
      8       4.2359     -0.00000
      9       5.1348     -0.00000
     10       5.6188     -0.00000
     11       7.1694     -0.00000
     12       7.5044     -0.00000
     13       8.0400     -0.00000
     14       8.5065     -0.00000
     15       9.0420      0.00000
     16       9.6447      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6477      1.00000
      2      -6.6914      1.00000
      3      -5.3122      1.00000
      4      -3.4418      1.00000
      5      -0.9683      1.00000
      6       1.6263      1.00000
      7       3.1989      0.76526
      8       4.2359     -0.00000
      9       5.1348     -0.00000
     10       5.6188     -0.00000
     11       7.1694     -0.00000
     12       7.5044     -0.00000
     13       8.0400     -0.00000
     14       8.5065     -0.00000
     15       9.0420      0.00000
     16       9.6463      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6564      1.00000
      2      -4.6948      1.00000
      3      -3.3137      1.00000
      4      -1.4800      1.00000
      5      -0.2347      1.00000
      6       0.4817      1.00000
      7       1.3408      1.00000
      8       2.4254      1.00000
      9       3.7933     -0.00061
     10       4.1047     -0.00000
     11       6.2540     -0.00000
     12       6.7146     -0.00000
     13       7.7239     -0.00000
     14       8.4615     -0.00000
     15       8.9450      0.00000
     16       9.4875      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6564      1.00000
      2      -4.6948      1.00000
      3      -3.3137      1.00000
      4      -1.4800      1.00000
      5      -0.2347      1.00000
      6       0.4817      1.00000
      7       1.3408      1.00000
      8       2.4254      1.00000
      9       3.7933     -0.00061
     10       4.1047     -0.00000
     11       6.2540     -0.00000
     12       6.7146     -0.00000
     13       7.7238     -0.00000
     14       8.4622     -0.00000
     15       8.9481      0.00000
     16       9.6853      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6564      1.00000
      2      -4.6948      1.00000
      3      -3.3137      1.00000
      4      -1.4800      1.00000
      5      -0.2347      1.00000
      6       0.4817      1.00000
      7       1.3408      1.00000
      8       2.4254      1.00000
      9       3.7933     -0.00061
     10       4.1047     -0.00000
     11       6.2540     -0.00000
     12       6.7146     -0.00000
     13       7.7238     -0.00000
     14       8.4612     -0.00000
     15       8.9426      0.00000
     16       9.4080      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6564      1.00000
      2      -4.6948      1.00000
      3      -3.3137      1.00000
      4      -1.4800      1.00000
      5      -0.2347      1.00000
      6       0.4817      1.00000
      7       1.3408      1.00000
      8       2.4254      1.00000
      9       3.7933     -0.00061
     10       4.1047     -0.00000
     11       6.2540     -0.00000
     12       6.7146     -0.00000
     13       7.7238     -0.00000
     14       8.4612     -0.00000
     15       8.9429      0.00000
     16       9.3994      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6564      1.00000
      2      -4.6948      1.00000
      3      -3.3137      1.00000
      4      -1.4800      1.00000
      5      -0.2347      1.00000
      6       0.4817      1.00000
      7       1.3408      1.00000
      8       2.4254      1.00000
      9       3.7933     -0.00061
     10       4.1047     -0.00000
     11       6.2540     -0.00000
     12       6.7146     -0.00000
     13       7.7238     -0.00000
     14       8.4612     -0.00000
     15       8.9433      0.00000
     16       9.4775      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6564      1.00000
      2      -4.6948      1.00000
      3      -3.3137      1.00000
      4      -1.4800      1.00000
      5      -0.2347      1.00000
      6       0.4817      1.00000
      7       1.3408      1.00000
      8       2.4254      1.00000
      9       3.7933     -0.00061
     10       4.1047     -0.00000
     11       6.2540     -0.00000
     12       6.7146     -0.00000
     13       7.7238     -0.00000
     14       8.4613     -0.00000
     15       8.9430      0.00000
     16       9.6637      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1779      1.00000
      2      -3.1500      1.00000
      3      -2.2138      1.00000
      4      -2.2067      1.00000
      5      -1.0715      1.00000
      6      -0.6782      1.00000
      7       0.8347      1.00000
      8       1.5934      1.00000
      9       3.5887     -0.02230
     10       3.7396     -0.00200
     11       5.8330     -0.00000
     12       6.2207     -0.00000
     13       7.3921     -0.00000
     14       8.1866     -0.00000
     15       9.0120      0.00000
     16       9.2978      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1779      1.00000
      2      -3.1500      1.00000
      3      -2.2138      1.00000
      4      -2.2067      1.00000
      5      -1.0715      1.00000
      6      -0.6782      1.00000
      7       0.8347      1.00000
      8       1.5934      1.00000
      9       3.5887     -0.02230
     10       3.7396     -0.00200
     11       5.8330     -0.00000
     12       6.2207     -0.00000
     13       7.3921     -0.00000
     14       8.1866     -0.00000
     15       9.0117      0.00000
     16       9.2973      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1779      1.00000
      2      -3.1500      1.00000
      3      -2.2138      1.00000
      4      -2.2067      1.00000
      5      -1.0715      1.00000
      6      -0.6782      1.00000
      7       0.8347      1.00000
      8       1.5934      1.00000
      9       3.5887     -0.02230
     10       3.7396     -0.00200
     11       5.8330     -0.00000
     12       6.2207     -0.00000
     13       7.3921     -0.00000
     14       8.1866     -0.00000
     15       9.0117      0.00000
     16       9.2959      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8960      1.00000
      2      -6.9407      1.00000
      3      -5.5625      1.00000
      4      -3.6917      1.00000
      5      -1.2116      1.00000
      6       1.4363      1.00000
      7       4.3312     -0.00000
      8       5.4795     -0.00000
      9       5.8722     -0.00000
     10       6.5069     -0.00000
     11       6.8088     -0.00000
     12       7.3089     -0.00000
     13       7.7853     -0.00000
     14       7.8893     -0.00000
     15       8.0295     -0.00000
     16       9.7059      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8960      1.00000
      2      -6.9407      1.00000
      3      -5.5625      1.00000
      4      -3.6917      1.00000
      5      -1.2116      1.00000
      6       1.4363      1.00000
      7       4.3312     -0.00000
      8       5.4795     -0.00000
      9       5.8722     -0.00000
     10       6.5069     -0.00000
     11       6.8088     -0.00000
     12       7.3089     -0.00000
     13       7.7853     -0.00000
     14       7.8893     -0.00000
     15       8.0295     -0.00000
     16       9.6795      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8960      1.00000
      2      -6.9407      1.00000
      3      -5.5625      1.00000
      4      -3.6917      1.00000
      5      -1.2116      1.00000
      6       1.4363      1.00000
      7       4.3312     -0.00000
      8       5.4795     -0.00000
      9       5.8722     -0.00000
     10       6.5069     -0.00000
     11       6.8088     -0.00000
     12       7.3089     -0.00000
     13       7.7853     -0.00000
     14       7.8893     -0.00000
     15       8.0295     -0.00000
     16       9.4689      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1538      1.00000
      2      -5.1944      1.00000
      3      -3.8113      1.00000
      4      -1.9551      1.00000
      5       0.4371      1.00000
      6       1.9379      1.00000
      7       2.7891      1.00192
      8       3.5293     -0.03424
      9       4.4490     -0.00000
     10       4.6273     -0.00000
     11       5.5079     -0.00000
     12       6.0757     -0.00000
     13       6.6500     -0.00000
     14       7.1731     -0.00000
     15       8.4631     -0.00000
     16       8.8389      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1538      1.00000
      2      -5.1944      1.00000
      3      -3.8113      1.00000
      4      -1.9551      1.00000
      5       0.4371      1.00000
      6       1.9379      1.00000
      7       2.7891      1.00193
      8       3.5293     -0.03424
      9       4.4490     -0.00000
     10       4.6273     -0.00000
     11       5.5079     -0.00000
     12       6.0757     -0.00000
     13       6.6500     -0.00000
     14       7.1732     -0.00000
     15       8.5305     -0.00000
     16       9.0926      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1538      1.00000
      2      -5.1944      1.00000
      3      -3.8113      1.00000
      4      -1.9551      1.00000
      5       0.4371      1.00000
      6       1.9379      1.00000
      7       2.7891      1.00192
      8       3.5293     -0.03424
      9       4.4490     -0.00000
     10       4.6273     -0.00000
     11       5.5079     -0.00000
     12       6.0757     -0.00000
     13       6.6500     -0.00000
     14       7.1732     -0.00000
     15       8.4901     -0.00000
     16       8.9038      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1538      1.00000
      2      -5.1944      1.00000
      3      -3.8113      1.00000
      4      -1.9551      1.00000
      5       0.4371      1.00000
      6       1.9380      1.00000
      7       2.7891      1.00193
      8       3.5293     -0.03424
      9       4.4490     -0.00000
     10       4.6273     -0.00000
     11       5.5079     -0.00000
     12       6.0757     -0.00000
     13       6.6500     -0.00000
     14       7.1732     -0.00000
     15       8.4633     -0.00000
     16       8.8312      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1538      1.00000
      2      -5.1944      1.00000
      3      -3.8113      1.00000
      4      -1.9551      1.00000
      5       0.4371      1.00000
      6       1.9379      1.00000
      7       2.7891      1.00192
      8       3.5293     -0.03424
      9       4.4490     -0.00000
     10       4.6273     -0.00000
     11       5.5079     -0.00000
     12       6.0757     -0.00000
     13       6.6500     -0.00000
     14       7.1732     -0.00000
     15       8.4670     -0.00000
     16       9.0086      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1538      1.00000
      2      -5.1944      1.00000
      3      -3.8113      1.00000
      4      -1.9551      1.00000
      5       0.4371      1.00000
      6       1.9379      1.00000
      7       2.7891      1.00193
      8       3.5293     -0.03424
      9       4.4490     -0.00000
     10       4.6273     -0.00000
     11       5.5079     -0.00000
     12       6.0757     -0.00000
     13       6.6500     -0.00000
     14       7.1731     -0.00000
     15       8.6431     -0.00000
     16       9.0655      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9075      1.00000
      2      -2.9496      1.00000
      3      -1.5873      1.00000
      4      -1.1757      1.00000
      5      -0.3247      1.00000
      6       0.1973      1.00000
      7       1.3184      1.00000
      8       2.8116      1.00305
      9       3.1847      0.81305
     10       4.1056     -0.00000
     11       4.8339     -0.00000
     12       5.6178     -0.00000
     13       5.8961     -0.00000
     14       6.7908     -0.00000
     15       7.9216     -0.00000
     16       8.2920     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9075      1.00000
      2      -2.9496      1.00000
      3      -1.5873      1.00000
      4      -1.1757      1.00000
      5      -0.3247      1.00000
      6       0.1973      1.00000
      7       1.3184      1.00000
      8       2.8116      1.00305
      9       3.1847      0.81304
     10       4.1056     -0.00000
     11       4.8339     -0.00000
     12       5.6178     -0.00000
     13       5.8961     -0.00000
     14       6.7908     -0.00000
     15       7.9215     -0.00000
     16       8.3514     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9075      1.00000
      2      -2.9496      1.00000
      3      -1.5873      1.00000
      4      -1.1757      1.00000
      5      -0.3247      1.00000
      6       0.1973      1.00000
      7       1.3184      1.00000
      8       2.8116      1.00305
      9       3.1847      0.81303
     10       4.1056     -0.00000
     11       4.8339     -0.00000
     12       5.6178     -0.00000
     13       5.8961     -0.00000
     14       6.7908     -0.00000
     15       7.9213     -0.00000
     16       8.3056     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9075      1.00000
      2      -2.9496      1.00000
      3      -1.5873      1.00000
      4      -1.1757      1.00000
      5      -0.3247      1.00000
      6       0.1973      1.00000
      7       1.3184      1.00000
      8       2.8116      1.00305
      9       3.1847      0.81303
     10       4.1056     -0.00000
     11       4.8339     -0.00000
     12       5.6178     -0.00000
     13       5.8962     -0.00000
     14       6.7908     -0.00000
     15       7.9221     -0.00000
     16       8.4132     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9075      1.00000
      2      -2.9496      1.00000
      3      -1.5873      1.00000
      4      -1.1757      1.00000
      5      -0.3247      1.00000
      6       0.1973      1.00000
      7       1.3184      1.00000
      8       2.8116      1.00305
      9       3.1847      0.81305
     10       4.1056     -0.00000
     11       4.8339     -0.00000
     12       5.6178     -0.00000
     13       5.8962     -0.00000
     14       6.7908     -0.00000
     15       7.9218     -0.00000
     16       8.3534     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9075      1.00000
      2      -2.9496      1.00000
      3      -1.5873      1.00000
      4      -1.1757      1.00000
      5      -0.3247      1.00000
      6       0.1973      1.00000
      7       1.3184      1.00000
      8       2.8116      1.00305
      9       3.1847      0.81304
     10       4.1056     -0.00000
     11       4.8339     -0.00000
     12       5.6178     -0.00000
     13       5.8961     -0.00000
     14       6.7908     -0.00000
     15       7.9275     -0.00000
     16       8.3755     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1554      1.00000
      2      -3.1976      1.00000
      3      -1.8234      1.00000
      4      -0.0483      1.00000
      5       1.2374      1.00000
      6       1.2465      1.00000
      7       1.7677      1.00000
      8       2.1886      1.00000
      9       2.9276      1.01902
     10       3.4490     -0.01425
     11       4.2101     -0.00000
     12       5.3059     -0.00000
     13       5.3659     -0.00000
     14       6.0290     -0.00000
     15       7.8753     -0.00000
     16       7.9413     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1554      1.00000
      2      -3.1976      1.00000
      3      -1.8234      1.00000
      4      -0.0483      1.00000
      5       1.2374      1.00000
      6       1.2465      1.00000
      7       1.7677      1.00000
      8       2.1886      1.00000
      9       2.9275      1.01902
     10       3.4490     -0.01425
     11       4.2101     -0.00000
     12       5.3059     -0.00000
     13       5.3659     -0.00000
     14       6.0290     -0.00000
     15       7.8601     -0.00000
     16       7.9202     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1554      1.00000
      2      -3.1976      1.00000
      3      -1.8234      1.00000
      4      -0.0483      1.00000
      5       1.2374      1.00000
      6       1.2465      1.00000
      7       1.7677      1.00000
      8       2.1886      1.00000
      9       2.9275      1.01902
     10       3.4490     -0.01424
     11       4.2101     -0.00000
     12       5.3059     -0.00000
     13       5.3659     -0.00000
     14       6.0290     -0.00000
     15       7.8752     -0.00000
     16       7.9208     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6775      1.00000
      2      -1.6468      1.00000
      3      -0.7456      1.00000
      4      -0.7121      1.00000
      5       0.3788      1.00000
      6       0.7471      1.00000
      7       1.0372      1.00000
      8       1.7898      1.00000
      9       2.3323      1.00000
     10       2.5967      1.00001
     11       3.9179     -0.00002
     12       5.2045     -0.00000
     13       5.4324     -0.00000
     14       5.6138     -0.00000
     15       7.3065     -0.00000
     16       7.6637     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6775      1.00000
      2      -1.6468      1.00000
      3      -0.7456      1.00000
      4      -0.7121      1.00000
      5       0.3788      1.00000
      6       0.7471      1.00000
      7       1.0372      1.00000
      8       1.7898      1.00000
      9       2.3323      1.00000
     10       2.5967      1.00001
     11       3.9179     -0.00002
     12       5.2045     -0.00000
     13       5.4324     -0.00000
     14       5.6138     -0.00000
     15       7.3064     -0.00000
     16       7.6349     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6775      1.00000
      2      -1.6468      1.00000
      3      -0.7456      1.00000
      4      -0.7121      1.00000
      5       0.3788      1.00000
      6       0.7471      1.00000
      7       1.0372      1.00000
      8       1.7898      1.00000
      9       2.3323      1.00000
     10       2.5967      1.00001
     11       3.9179     -0.00002
     12       5.2045     -0.00000
     13       5.4324     -0.00000
     14       5.6138     -0.00000
     15       7.3059     -0.00000
     16       7.6415     -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
  8.063  13.764  -0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.764  23.489  -0.000  -0.004  -0.000   0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.004   0.000   1.881   0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.764  23.489   0.000  -0.004   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.004   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.282 -62.106  -0.000  -0.073  -0.000   0.000  -0.024   0.000
-62.106  33.172   0.000   0.030   0.000  -0.000   0.014  -0.000
 -0.000   0.000   2.118  -0.000  -0.000  -0.328   0.000   0.000
 -0.073   0.030  -0.000   1.655  -0.000   0.000  -0.254   0.000
 -0.000   0.000  -0.000  -0.000   2.118   0.000   0.000  -0.328
  0.000  -0.000  -0.328   0.000   0.000   0.051  -0.000  -0.000
 -0.024   0.014   0.000  -0.254   0.000  -0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.328  -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      0.0011: real time      0.0011
    FORHF :  cpu time    197.2606: real time    197.9531
    FORNL :  cpu time      0.2612: real time      0.2630
    FORCOR:  cpu time      1.2514: real time      1.2544
    OFIELD:  cpu time      0.0002: real time      0.0002

 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
 -----------------------------------------------------------------------------------------------
   -.101E-04 -.508E-05 0.183E+03   0.503E-13 0.259E-13 -.182E+03   0.114E-04 0.520E-05 -.123E+01
   0.914E-05 0.643E-05 0.917E+02   -.238E-14 0.455E-14 -.919E+02   -.117E-04 -.657E-05 0.270E+00
   0.111E-04 -.160E-04 -.550E+00   -.144E-12 -.817E-13 0.567E+00   -.142E-04 0.204E-04 -.389E-01
   0.352E-05 0.381E-05 -.932E+02   0.142E-12 0.789E-13 0.931E+02   0.436E-05 -.769E-05 0.384E-01
   -.180E-04 -.546E-05 -.181E+03   -.416E-13 -.243E-13 0.181E+03   0.187E-04 0.463E-05 0.937E+00
 -----------------------------------------------------------------------------------------------
   -.463E-05 -.173E-04 0.123E-01   0.439E-14 0.346E-14 0.000E+00   0.861E-05 0.159E-04 -.256E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000      0.000000     -0.083271
      0.00000      0.00000      2.33311        -0.000003      0.000000      0.141670
      1.42873      0.82488      4.64713        -0.000004      0.000004     -0.018593
      2.85746      1.64976      6.95644         0.000008     -0.000004     -0.016283
      0.00000      0.00000      9.34569        -0.000000     -0.000001     -0.023523
 -----------------------------------------------------------------------------------
    total drift:                                0.000005     -0.000001     -0.014225


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88774882 eV

  energy  without entropy=      -13.88794643  energy(sigma->0) =      -13.88781469
 
 d Force = 0.3428581E-03[-0.668E-03, 0.135E-02]  d Energy = 0.3577793E-03-0.149E-04
 d Force = 0.1784065E+01[ 0.177E+01, 0.180E+01]  d Ewald  = 0.1784066E+01-0.602E-06


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


    POTLOK:  cpu time      1.2532: real time      1.2563


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.562E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.4842
 eigenvalue spectrum of G is  5.4842


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


    WAVPRE:  cpu time      0.0039: real time      0.0445
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0578: real time      0.0580
    POTLOK:  cpu time      1.2519: real time      1.2550
    EDDIAG:  cpu time    253.4400: real time    254.3911
    CHARGE:  cpu time      0.1421: real time      0.1428
 writing wavefunctions
     LOOP+:  cpu time   4012.0758: real time   4027.6484


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


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      0.7957: real time      0.7973
    TRIAL :  cpu time    253.5793: real time    254.5322
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1426: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time    254.9823: real time    255.9760

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1329116E-03  (-0.3294867E-03)
 number of electron      15.0000000 magnetization      -0.0000010
 augmentation part       -0.0011604 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.65082477
  -Hartree energ DENC   =      -707.22590760
  -exchange      EXHF   =        33.32952150
  -V(xc)+E(xc)   XCENC  =       -83.53420248
  PAW double counting   =    101605.31520302  -101504.36211855
  entropy T*S    EENTRO =         0.00036010
  eigenvalues    EBANDS =       -34.64265542
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88760675 eV

  energy without entropy =      -13.88796685  energy(sigma->0) =      -13.88772679
  exchange ACFDT corr.  =        -0.00274296  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.7957: real time      0.7973
    TRIAL :  cpu time    252.7360: real time    253.6819
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1414: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time    254.1328: real time    255.0824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1956813E-04  (-0.3104771E-03)
 number of electron      15.0000000 magnetization      -0.0000010
 augmentation part       -0.0011558 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.65082477
  -Hartree energ DENC   =      -707.25353393
  -exchange      EXHF   =        33.32976119
  -V(xc)+E(xc)   XCENC  =       -83.53413945
  PAW double counting   =    101610.95376005  -101510.00071011
  entropy T*S    EENTRO =         0.00035383
  eigenvalues    EBANDS =       -34.61533320
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88762632 eV

  energy without entropy =      -13.88798015  energy(sigma->0) =      -13.88774426
  exchange ACFDT corr.  =        -0.00273618  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4555: real time      0.4569
    SETDIJ:  cpu time      0.7971: real time      0.7987
    TRIAL :  cpu time    250.7867: real time    251.7258
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1419: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time    252.1838: real time    253.1266

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1373216E-03  (-0.4314566E-04)
 number of electron      15.0000000 magnetization      -0.0000010
 augmentation part       -0.0011508 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.65082477
  -Hartree energ DENC   =      -707.24685400
  -exchange      EXHF   =        33.32985449
  -V(xc)+E(xc)   XCENC  =       -83.53411766
  PAW double counting   =    101618.91443418  -101517.96134115
  entropy T*S    EENTRO =         0.00035575
  eigenvalues    EBANDS =       -34.62230236
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88776364 eV

  energy without entropy =      -13.88811940  energy(sigma->0) =      -13.88788223
  exchange ACFDT corr.  =        -0.00273740  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4567: real time      0.4581
    SETDIJ:  cpu time      0.7938: real time      0.7955
    TRIAL :  cpu time    251.3854: real time    252.3288
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1416: real time      0.1423
    --------------------------------------------
      LOOP:  cpu time    252.7801: real time    253.7274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3618749E-04  (-0.5846038E-04)
 number of electron      15.0000000 magnetization      -0.0000010
 augmentation part       -0.0011458 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.65082477
  -Hartree energ DENC   =      -707.24556816
  -exchange      EXHF   =        33.32996778
  -V(xc)+E(xc)   XCENC  =       -83.53409071
  PAW double counting   =    101627.03427930  -101526.08117456
  entropy T*S    EENTRO =         0.00036204
  eigenvalues    EBANDS =       -34.62377826
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88779983 eV

  energy without entropy =      -13.88816187  energy(sigma->0) =      -13.88792051
  exchange ACFDT corr.  =        -0.00273551  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4556: real time      0.4570
    SETDIJ:  cpu time      0.7945: real time      0.7961
    TRIAL :  cpu time    250.9536: real time    251.8765
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1414: real time      0.1421
    --------------------------------------------
      LOOP:  cpu time    252.3480: real time    253.2746

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1342737E-04  (-0.4799052E-04)
 number of electron      15.0000000 magnetization      -0.0000010
 augmentation part       -0.0011410 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.65082477
  -Hartree energ DENC   =      -707.25033985
  -exchange      EXHF   =        33.33007412
  -V(xc)+E(xc)   XCENC  =       -83.53406517
  PAW double counting   =    101634.81422077  -101533.86109749
  entropy T*S    EENTRO =         0.00036071
  eigenvalues    EBANDS =       -34.61917670
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88781326 eV

  energy without entropy =      -13.88817397  energy(sigma->0) =      -13.88793349
  exchange ACFDT corr.  =        -0.00273217  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4555: real time      0.4570
    SETDIJ:  cpu time      0.7970: real time      0.7988
    TRIAL :  cpu time    251.7891: real time    252.7150
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1429: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time    253.1871: real time    254.1169

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2214788E-04  (-0.7711397E-05)
 number of electron      15.0000000 magnetization      -0.0000009
 augmentation part       -0.0011363 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.65082477
  -Hartree energ DENC   =      -707.24786216
  -exchange      EXHF   =        33.33009979
  -V(xc)+E(xc)   XCENC  =       -83.53405783
  PAW double counting   =    101642.57068029  -101541.61756877
  entropy T*S    EENTRO =         0.00036287
  eigenvalues    EBANDS =       -34.62169645
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88783541 eV

  energy without entropy =      -13.88819828  energy(sigma->0) =      -13.88795636
  exchange ACFDT corr.  =        -0.00273187  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4564: real time      0.4578
    SETDIJ:  cpu time      0.7986: real time      0.8004
    TRIAL :  cpu time    250.4922: real time    251.4055
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    251.6600: real time    252.5651
    CHARGE:  cpu time      0.1408: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time    503.5507: real time    505.3730

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6466396E-05  (-0.8940922E-05)
 number of electron      15.0000000 magnetization      -0.0000009
 augmentation part       -0.0011318 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.65082477
  -Hartree energ DENC   =      -707.25035380
  -exchange      EXHF   =        33.33014495
  -V(xc)+E(xc)   XCENC  =       -83.53404876
  PAW double counting   =    101649.98529674  -101549.03217027
  entropy T*S    EENTRO =         0.00036589
  eigenvalues    EBANDS =       -34.61926470
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88784187 eV

  energy without entropy =      -13.88820777  energy(sigma->0) =      -13.88796384
  exchange ACFDT corr.  =        -0.00273049  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8509


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8000       2 -69.7007       3 -69.7587       4 -69.7034       5 -69.8207
 
 
 
 E-fermi :   3.2634     XC(G=0):  -5.1122     alpha+bet : -8.9779

 Fermi energy:         3.2634209130

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8751      1.00000
      2      -9.9243      1.00000
      3      -8.5610      1.00000
      4      -6.7036      1.00000
      5      -4.2487      1.00000
      6      -1.5039      1.00000
      7       1.7590      1.00000
      8       4.6683     -0.00000
      9       5.3571     -0.00000
     10       7.9090     -0.00000
     11       8.0042     -0.00000
     12      11.8874      0.00000
     13      12.2042      0.00000
     14      16.0712      0.00000
     15      16.1131      0.00000
     16      16.2049      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6274      1.00000
      2      -9.6760      1.00000
      3      -8.3114      1.00000
      4      -6.4522      1.00000
      5      -3.9920      1.00000
      6      -1.2531      1.00000
      7       2.0133      1.00000
      8       4.8863     -0.00000
      9       5.5647     -0.00000
     10       8.1084     -0.00000
     11       8.1998     -0.00000
     12      12.0255      0.00000
     13      12.3038      0.00000
     14      12.8359      0.00000
     15      13.6159      0.00000
     16      14.1881      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6274      1.00000
      2      -9.6760      1.00000
      3      -8.3114      1.00000
      4      -6.4522      1.00000
      5      -3.9920      1.00000
      6      -1.2531      1.00000
      7       2.0133      1.00000
      8       4.8863     -0.00000
      9       5.5647     -0.00000
     10       8.1084     -0.00000
     11       8.1998     -0.00000
     12      12.0255      0.00000
     13      12.3038      0.00000
     14      12.8359      0.00000
     15      13.6160      0.00000
     16      14.2149      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6274      1.00000
      2      -9.6760      1.00000
      3      -8.3114      1.00000
      4      -6.4522      1.00000
      5      -3.9920      1.00000
      6      -1.2531      1.00000
      7       2.0133      1.00000
      8       4.8863     -0.00000
      9       5.5647     -0.00000
     10       8.1084     -0.00000
     11       8.1998     -0.00000
     12      12.0255      0.00000
     13      12.3038      0.00000
     14      12.8359      0.00000
     15      13.6161      0.00000
     16      14.4292      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8842      1.00000
      2      -8.9308      1.00000
      3      -7.5623      1.00000
      4      -5.6985      1.00000
      5      -3.2248      1.00000
      6      -0.5041      1.00000
      7       2.7491      1.00083
      8       5.5113     -0.00000
      9       6.1786     -0.00000
     10       8.3915     -0.00000
     11       8.7451      0.00000
     12       9.2840      0.00000
     13       9.7441      0.00000
     14      10.8193      0.00000
     15      12.2870      0.00000
     16      12.6307      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8842      1.00000
      2      -8.9308      1.00000
      3      -7.5623      1.00000
      4      -5.6985      1.00000
      5      -3.2248      1.00000
      6      -0.5041      1.00000
      7       2.7491      1.00083
      8       5.5113     -0.00000
      9       6.1786     -0.00000
     10       8.3915     -0.00000
     11       8.7451      0.00000
     12       9.2840      0.00000
     13       9.7441      0.00000
     14      10.8193      0.00000
     15      12.4244      0.00000
     16      12.6367      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8842      1.00000
      2      -8.9308      1.00000
      3      -7.5623      1.00000
      4      -5.6985      1.00000
      5      -3.2248      1.00000
      6      -0.5041      1.00000
      7       2.7491      1.00083
      8       5.5113     -0.00000
      9       6.1786     -0.00000
     10       8.3915     -0.00000
     11       8.7451      0.00000
     12       9.2840      0.00000
     13       9.7441      0.00000
     14      10.8193      0.00000
     15      12.2846      0.00000
     16      12.6292      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6446      1.00000
      2      -7.6875      1.00000
      3      -6.3127      1.00000
      4      -4.4439      1.00000
      5      -1.9588      1.00000
      6       0.7185      1.00000
      7       3.7562     -0.00137
      8       5.0292     -0.00000
      9       5.9824     -0.00000
     10       6.7145     -0.00000
     11       7.1848     -0.00000
     12       7.3367     -0.00000
     13       8.8105      0.00000
     14       9.7195      0.00000
     15       9.9647      0.00000
     16      11.2154      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6446      1.00000
      2      -7.6875      1.00000
      3      -6.3127      1.00000
      4      -4.4439      1.00000
      5      -1.9588      1.00000
      6       0.7185      1.00000
      7       3.7562     -0.00137
      8       5.0292     -0.00000
      9       5.9824     -0.00000
     10       6.7145     -0.00000
     11       7.1848     -0.00000
     12       7.3367     -0.00000
     13       8.8105      0.00000
     14       9.7194      0.00000
     15       9.9647      0.00000
     16      10.8729      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6446      1.00000
      2      -7.6875      1.00000
      3      -6.3127      1.00000
      4      -4.4439      1.00000
      5      -1.9588      1.00000
      6       0.7185      1.00000
      7       3.7562     -0.00137
      8       5.0292     -0.00000
      9       5.9824     -0.00000
     10       6.7145     -0.00000
     11       7.1848     -0.00000
     12       7.3367     -0.00000
     13       8.8105      0.00000
     14       9.7194      0.00000
     15       9.9647      0.00000
     16      10.8730      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9057      1.00000
      2      -5.9428      1.00000
      3      -4.5614      1.00000
      4      -2.6982      1.00000
      5      -0.2766      1.00000
      6       1.2078      1.00000
      7       2.1109      1.00000
      8       2.8732      1.00932
      9       3.7867     -0.00069
     10       5.4739     -0.00000
     11       5.7147     -0.00000
     12       7.7259     -0.00000
     13       8.1980     -0.00000
     14       8.6828     -0.00000
     15       9.9697      0.00000
     16      11.0089      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9057      1.00000
      2      -5.9428      1.00000
      3      -4.5614      1.00000
      4      -2.6982      1.00000
      5      -0.2766      1.00000
      6       1.2078      1.00000
      7       2.1109      1.00000
      8       2.8732      1.00932
      9       3.7867     -0.00069
     10       5.4739     -0.00000
     11       5.7147     -0.00000
     12       7.7259     -0.00000
     13       8.1980     -0.00000
     14       8.6828     -0.00000
     15       9.9685      0.00000
     16      10.9550      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9057      1.00000
      2      -5.9428      1.00000
      3      -4.5614      1.00000
      4      -2.6982      1.00000
      5      -0.2766      1.00000
      6       1.2078      1.00000
      7       2.1109      1.00000
      8       2.8732      1.00932
      9       3.7867     -0.00069
     10       5.4739     -0.00000
     11       5.7147     -0.00000
     12       7.7259     -0.00000
     13       8.1980     -0.00000
     14       8.6828     -0.00000
     15       9.9683      0.00000
     16      10.9113      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6638      1.00000
      2      -3.6971      1.00000
      3      -2.3293      1.00000
      4      -1.9314      1.00000
      5      -1.0574      1.00000
      6      -0.5212      1.00000
      7       0.5918      1.00000
      8       2.1865      1.00000
      9       2.5932      1.00001
     10       4.6633     -0.00000
     11       4.8778     -0.00000
     12       7.1642     -0.00000
     13       7.6406     -0.00000
     14       9.7841      0.00000
     15       9.9916      0.00000
     16      10.5023      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6638      1.00000
      2      -3.6971      1.00000
      3      -2.3293      1.00000
      4      -1.9314      1.00000
      5      -1.0574      1.00000
      6      -0.5212      1.00000
      7       0.5918      1.00000
      8       2.1865      1.00000
      9       2.5932      1.00001
     10       4.6633     -0.00000
     11       4.8778     -0.00000
     12       7.1642     -0.00000
     13       7.6406     -0.00000
     14       9.7838      0.00000
     15       9.9927      0.00000
     16      10.5079      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6638      1.00000
      2      -3.6971      1.00000
      3      -2.3293      1.00000
      4      -1.9314      1.00000
      5      -1.0574      1.00000
      6      -0.5212      1.00000
      7       0.5918      1.00000
      8       2.1865      1.00000
      9       2.5932      1.00001
     10       4.6633     -0.00000
     11       4.8778     -0.00000
     12       7.1642     -0.00000
     13       7.6406     -0.00000
     14       9.7839      0.00000
     15       9.9894      0.00000
     16      10.5075      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1320      1.00000
      2      -9.1793      1.00000
      3      -7.8121      1.00000
      4      -5.9497      1.00000
      5      -3.4801      1.00000
      6      -0.7530      1.00000
      7       2.5093      1.00000
      8       5.3117     -0.00000
      9       5.9768     -0.00000
     10       8.4880     -0.00000
     11       8.5540     -0.00000
     12      10.9913      0.00000
     13      11.0298      0.00000
     14      11.5489      0.00000
     15      11.7042      0.00000
     16      12.6102      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1320      1.00000
      2      -9.1793      1.00000
      3      -7.8121      1.00000
      4      -5.9497      1.00000
      5      -3.4801      1.00000
      6      -0.7530      1.00000
      7       2.5093      1.00000
      8       5.3117     -0.00000
      9       5.9768     -0.00000
     10       8.4880     -0.00000
     11       8.5540     -0.00000
     12      10.9912      0.00000
     13      11.0299      0.00000
     14      11.5496      0.00000
     15      11.7079      0.00000
     16      12.5754      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1320      1.00000
      2      -9.1793      1.00000
      3      -7.8121      1.00000
      4      -5.9497      1.00000
      5      -3.4801      1.00000
      6      -0.7530      1.00000
      7       2.5093      1.00000
      8       5.3117     -0.00000
      9       5.9768     -0.00000
     10       8.4880     -0.00000
     11       8.5540     -0.00000
     12      10.9912      0.00000
     13      11.0299      0.00000
     14      11.5497      0.00000
     15      11.7111      0.00000
     16      12.5950      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1406      1.00000
      2      -8.1851      1.00000
      3      -6.8128      1.00000
      4      -4.9456      1.00000
      5      -2.4629      1.00000
      6       0.2369      1.00000
      7       3.4360     -0.00392
      8       6.0027     -0.00000
      9       6.7252     -0.00000
     10       7.2974     -0.00000
     11       7.9323     -0.00000
     12       8.9688      0.00000
     13       9.1733      0.00000
     14       9.5904      0.00000
     15       9.8166      0.00000
     16      10.2700      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1406      1.00000
      2      -8.1851      1.00000
      3      -6.8128      1.00000
      4      -4.9456      1.00000
      5      -2.4629      1.00000
      6       0.2369      1.00000
      7       3.4360     -0.00392
      8       6.0027     -0.00000
      9       6.7252     -0.00000
     10       7.2974     -0.00000
     11       7.9323     -0.00000
     12       8.9688      0.00000
     13       9.1733      0.00000
     14       9.5905      0.00000
     15       9.8166      0.00000
     16      10.2703      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1406      1.00000
      2      -8.1851      1.00000
      3      -6.8128      1.00000
      4      -4.9456      1.00000
      5      -2.4629      1.00000
      6       0.2369      1.00000
      7       3.4360     -0.00392
      8       6.0027     -0.00000
      9       6.7252     -0.00000
     10       7.2974     -0.00000
     11       7.9323     -0.00000
     12       8.9688      0.00000
     13       9.1733      0.00000
     14       9.5904      0.00000
     15       9.8167      0.00000
     16      10.2714      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1406      1.00000
      2      -8.1851      1.00000
      3      -6.8128      1.00000
      4      -4.9456      1.00000
      5      -2.4629      1.00000
      6       0.2369      1.00000
      7       3.4360     -0.00392
      8       6.0027     -0.00000
      9       6.7252     -0.00000
     10       7.2974     -0.00000
     11       7.9323     -0.00000
     12       8.9688      0.00000
     13       9.1733      0.00000
     14       9.5904      0.00000
     15       9.8166      0.00000
     16      10.2697      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1406      1.00000
      2      -8.1851      1.00000
      3      -6.8128      1.00000
      4      -4.9456      1.00000
      5      -2.4629      1.00000
      6       0.2369      1.00000
      7       3.4360     -0.00392
      8       6.0027     -0.00000
      9       6.7252     -0.00000
     10       7.2974     -0.00000
     11       7.9323     -0.00000
     12       8.9688      0.00000
     13       9.1733      0.00000
     14       9.5904      0.00000
     15       9.8166      0.00000
     16      10.2722      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1406      1.00000
      2      -8.1851      1.00000
      3      -6.8128      1.00000
      4      -4.9456      1.00000
      5      -2.4629      1.00000
      6       0.2369      1.00000
      7       3.4360     -0.00392
      8       6.0027     -0.00000
      9       6.7252     -0.00000
     10       7.2974     -0.00000
     11       7.9323     -0.00000
     12       8.9688      0.00000
     13       9.1733      0.00000
     14       9.5904      0.00000
     15       9.8166      0.00000
     16      10.2699      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6513      1.00000
      2      -6.6912      1.00000
      3      -5.3120      1.00000
      4      -3.4437      1.00000
      5      -0.9674      1.00000
      6       1.6259      1.00000
      7       3.1956      0.76963
      8       4.2360     -0.00000
      9       5.1367     -0.00000
     10       5.6190     -0.00000
     11       7.1678     -0.00000
     12       7.5041     -0.00000
     13       8.0409     -0.00000
     14       8.5042     -0.00000
     15       9.0423      0.00000
     16       9.6457      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6513      1.00000
      2      -6.6912      1.00000
      3      -5.3120      1.00000
      4      -3.4437      1.00000
      5      -0.9674      1.00000
      6       1.6259      1.00000
      7       3.1956      0.76963
      8       4.2360     -0.00000
      9       5.1367     -0.00000
     10       5.6190     -0.00000
     11       7.1678     -0.00000
     12       7.5041     -0.00000
     13       8.0409     -0.00000
     14       8.5042     -0.00000
     15       9.0423      0.00000
     16       9.6455      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6513      1.00000
      2      -6.6912      1.00000
      3      -5.3120      1.00000
      4      -3.4437      1.00000
      5      -0.9674      1.00000
      6       1.6259      1.00000
      7       3.1956      0.76963
      8       4.2360     -0.00000
      9       5.1367     -0.00000
     10       5.6190     -0.00000
     11       7.1678     -0.00000
     12       7.5041     -0.00000
     13       8.0409     -0.00000
     14       8.5042     -0.00000
     15       9.0423      0.00000
     16       9.6455      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6513      1.00000
      2      -6.6912      1.00000
      3      -5.3120      1.00000
      4      -3.4437      1.00000
      5      -0.9674      1.00000
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     10       5.6190     -0.00000
     11       7.1678     -0.00000
     12       7.5041     -0.00000
     13       8.0409     -0.00000
     14       8.5042     -0.00000
     15       9.0423      0.00000
     16       9.6455      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6513      1.00000
      2      -6.6912      1.00000
      3      -5.3120      1.00000
      4      -3.4437      1.00000
      5      -0.9674      1.00000
      6       1.6259      1.00000
      7       3.1956      0.76963
      8       4.2360     -0.00000
      9       5.1367     -0.00000
     10       5.6190     -0.00000
     11       7.1678     -0.00000
     12       7.5041     -0.00000
     13       8.0409     -0.00000
     14       8.5042     -0.00000
     15       9.0423      0.00000
     16       9.6463      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6513      1.00000
      2      -6.6912      1.00000
      3      -5.3120      1.00000
      4      -3.4437      1.00000
      5      -0.9674      1.00000
      6       1.6259      1.00000
      7       3.1956      0.76963
      8       4.2360     -0.00000
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     10       5.6190     -0.00000
     11       7.1678     -0.00000
     12       7.5041     -0.00000
     13       8.0409     -0.00000
     14       8.5042     -0.00000
     15       9.0423      0.00000
     16       9.6465      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6601      1.00000
      2      -4.6946      1.00000
      3      -3.3134      1.00000
      4      -1.4819      1.00000
      5      -0.2387      1.00000
      6       0.4823      1.00000
      7       1.3413      1.00000
      8       2.4257      1.00000
      9       3.7932     -0.00058
     10       4.1028     -0.00000
     11       6.2543     -0.00000
     12       6.7160     -0.00000
     13       7.7218     -0.00000
     14       8.4661     -0.00000
     15       8.9497      0.00000
     16       9.6635      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6601      1.00000
      2      -4.6946      1.00000
      3      -3.3134      1.00000
      4      -1.4819      1.00000
      5      -0.2387      1.00000
      6       0.4823      1.00000
      7       1.3413      1.00000
      8       2.4257      1.00000
      9       3.7932     -0.00058
     10       4.1028     -0.00000
     11       6.2543     -0.00000
     12       6.7160     -0.00000
     13       7.7218     -0.00000
     14       8.4614     -0.00000
     15       9.0547      0.00000
     16       9.7107      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6601      1.00000
      2      -4.6946      1.00000
      3      -3.3134      1.00000
      4      -1.4819      1.00000
      5      -0.2387      1.00000
      6       0.4823      1.00000
      7       1.3413      1.00000
      8       2.4257      1.00000
      9       3.7932     -0.00058
     10       4.1028     -0.00000
     11       6.2543     -0.00000
     12       6.7160     -0.00000
     13       7.7218     -0.00000
     14       8.4612     -0.00000
     15       8.9434      0.00000
     16       9.4066      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6601      1.00000
      2      -4.6946      1.00000
      3      -3.3134      1.00000
      4      -1.4819      1.00000
      5      -0.2387      1.00000
      6       0.4823      1.00000
      7       1.3413      1.00000
      8       2.4257      1.00000
      9       3.7932     -0.00058
     10       4.1028     -0.00000
     11       6.2543     -0.00000
     12       6.7160     -0.00000
     13       7.7218     -0.00000
     14       8.4627     -0.00000
     15       8.9433      0.00000
     16       9.5619      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6601      1.00000
      2      -4.6946      1.00000
      3      -3.3134      1.00000
      4      -1.4819      1.00000
      5      -0.2387      1.00000
      6       0.4823      1.00000
      7       1.3413      1.00000
      8       2.4257      1.00000
      9       3.7932     -0.00058
     10       4.1028     -0.00000
     11       6.2543     -0.00000
     12       6.7160     -0.00000
     13       7.7218     -0.00000
     14       8.4615     -0.00000
     15       8.9457      0.00000
     16       9.4502      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6601      1.00000
      2      -4.6946      1.00000
      3      -3.3134      1.00000
      4      -1.4819      1.00000
      5      -0.2387      1.00000
      6       0.4823      1.00000
      7       1.3413      1.00000
      8       2.4257      1.00000
      9       3.7932     -0.00058
     10       4.1028     -0.00000
     11       6.2543     -0.00000
     12       6.7160     -0.00000
     13       7.7218     -0.00000
     14       8.4613     -0.00000
     15       8.9433      0.00000
     16       9.3984      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1816      1.00000
      2      -3.1540      1.00000
      3      -2.2132      1.00000
      4      -2.2069      1.00000
      5      -1.0711      1.00000
      6      -0.6782      1.00000
      7       0.8328      1.00000
      8       1.5917      1.00000
      9       3.5894     -0.02175
     10       3.7407     -0.00191
     11       5.8323     -0.00000
     12       6.2207     -0.00000
     13       7.3892     -0.00000
     14       8.1871     -0.00000
     15       9.0140      0.00000
     16       9.3101      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1816      1.00000
      2      -3.1540      1.00000
      3      -2.2132      1.00000
      4      -2.2069      1.00000
      5      -1.0711      1.00000
      6      -0.6782      1.00000
      7       0.8328      1.00000
      8       1.5917      1.00000
      9       3.5894     -0.02175
     10       3.7407     -0.00191
     11       5.8323     -0.00000
     12       6.2207     -0.00000
     13       7.3892     -0.00000
     14       8.1871     -0.00000
     15       9.0138      0.00000
     16       9.2982      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1816      1.00000
      2      -3.1540      1.00000
      3      -2.2132      1.00000
      4      -2.2069      1.00000
      5      -1.0711      1.00000
      6      -0.6782      1.00000
      7       0.8328      1.00000
      8       1.5917      1.00000
      9       3.5894     -0.02175
     10       3.7407     -0.00191
     11       5.8323     -0.00000
     12       6.2207     -0.00000
     13       7.3892     -0.00000
     14       8.1871     -0.00000
     15       9.0138      0.00000
     16       9.3017      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8995      1.00000
      2      -6.9405      1.00000
      3      -5.5623      1.00000
      4      -3.6936      1.00000
      5      -1.2106      1.00000
      6       1.4361      1.00000
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      9       5.8700     -0.00000
     10       6.5067     -0.00000
     11       6.8097     -0.00000
     12       7.3090     -0.00000
     13       7.7857     -0.00000
     14       7.8904     -0.00000
     15       8.0295     -0.00000
     16       9.4360      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8995      1.00000
      2      -6.9405      1.00000
      3      -5.5623      1.00000
      4      -3.6936      1.00000
      5      -1.2106      1.00000
      6       1.4361      1.00000
      7       4.3318     -0.00000
      8       5.4763     -0.00000
      9       5.8700     -0.00000
     10       6.5067     -0.00000
     11       6.8097     -0.00000
     12       7.3090     -0.00000
     13       7.7857     -0.00000
     14       7.8904     -0.00000
     15       8.0295     -0.00000
     16       9.5089      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8995      1.00000
      2      -6.9405      1.00000
      3      -5.5623      1.00000
      4      -3.6936      1.00000
      5      -1.2106      1.00000
      6       1.4361      1.00000
      7       4.3318     -0.00000
      8       5.4763     -0.00000
      9       5.8700     -0.00000
     10       6.5067     -0.00000
     11       6.8097     -0.00000
     12       7.3090     -0.00000
     13       7.7857     -0.00000
     14       7.8904     -0.00000
     15       8.0295     -0.00000
     16       9.4504      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1575      1.00000
      2      -5.1942      1.00000
      3      -3.8111      1.00000
      4      -1.9570      1.00000
      5       0.4377      1.00000
      6       1.9347      1.00000
      7       2.7886      1.00199
      8       3.5292     -0.03402
      9       4.4491     -0.00000
     10       4.6243     -0.00000
     11       5.5077     -0.00000
     12       6.0747     -0.00000
     13       6.6520     -0.00000
     14       7.1732     -0.00000
     15       8.4774     -0.00000
     16       8.8505      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1575      1.00000
      2      -5.1942      1.00000
      3      -3.8111      1.00000
      4      -1.9570      1.00000
      5       0.4377      1.00000
      6       1.9347      1.00000
      7       2.7886      1.00199
      8       3.5292     -0.03402
      9       4.4491     -0.00000
     10       4.6243     -0.00000
     11       5.5077     -0.00000
     12       6.0747     -0.00000
     13       6.6520     -0.00000
     14       7.1732     -0.00000
     15       8.4676     -0.00000
     16       8.8454      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1575      1.00000
      2      -5.1942      1.00000
      3      -3.8111      1.00000
      4      -1.9570      1.00000
      5       0.4377      1.00000
      6       1.9347      1.00000
      7       2.7886      1.00199
      8       3.5292     -0.03402
      9       4.4491     -0.00000
     10       4.6243     -0.00000
     11       5.5077     -0.00000
     12       6.0747     -0.00000
     13       6.6520     -0.00000
     14       7.1732     -0.00000
     15       8.4633     -0.00000
     16       8.8254      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1575      1.00000
      2      -5.1942      1.00000
      3      -3.8111      1.00000
      4      -1.9570      1.00000
      5       0.4377      1.00000
      6       1.9347      1.00000
      7       2.7886      1.00199
      8       3.5292     -0.03402
      9       4.4491     -0.00000
     10       4.6243     -0.00000
     11       5.5077     -0.00000
     12       6.0747     -0.00000
     13       6.6520     -0.00000
     14       7.1732     -0.00000
     15       8.4682     -0.00000
     16       8.8369      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1575      1.00000
      2      -5.1942      1.00000
      3      -3.8111      1.00000
      4      -1.9570      1.00000
      5       0.4377      1.00000
      6       1.9347      1.00000
      7       2.7886      1.00199
      8       3.5292     -0.03402
      9       4.4491     -0.00000
     10       4.6243     -0.00000
     11       5.5077     -0.00000
     12       6.0747     -0.00000
     13       6.6520     -0.00000
     14       7.1732     -0.00000
     15       8.4638     -0.00000
     16       8.8580      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1575      1.00000
      2      -5.1942      1.00000
      3      -3.8111      1.00000
      4      -1.9570      1.00000
      5       0.4377      1.00000
      6       1.9347      1.00000
      7       2.7886      1.00199
      8       3.5292     -0.03402
      9       4.4491     -0.00000
     10       4.6243     -0.00000
     11       5.5077     -0.00000
     12       6.0747     -0.00000
     13       6.6520     -0.00000
     14       7.1732     -0.00000
     15       8.5701     -0.00000
     16       9.0955      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9113      1.00000
      2      -2.9493      1.00000
      3      -1.5871      1.00000
      4      -1.1796      1.00000
      5      -0.3249      1.00000
      6       0.1962      1.00000
      7       1.3183      1.00000
      8       2.8116      1.00316
      9       3.1835      0.81129
     10       4.1023     -0.00000
     11       4.8346     -0.00000
     12       5.6175     -0.00000
     13       5.8967     -0.00000
     14       6.7912     -0.00000
     15       7.9233     -0.00000
     16       8.3051     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9113      1.00000
      2      -2.9493      1.00000
      3      -1.5871      1.00000
      4      -1.1796      1.00000
      5      -0.3249      1.00000
      6       0.1962      1.00000
      7       1.3183      1.00000
      8       2.8116      1.00316
      9       3.1835      0.81130
     10       4.1023     -0.00000
     11       4.8346     -0.00000
     12       5.6175     -0.00000
     13       5.8967     -0.00000
     14       6.7912     -0.00000
     15       7.9221     -0.00000
     16       8.3533     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9113      1.00000
      2      -2.9493      1.00000
      3      -1.5871      1.00000
      4      -1.1796      1.00000
      5      -0.3249      1.00000
      6       0.1962      1.00000
      7       1.3183      1.00000
      8       2.8116      1.00316
      9       3.1835      0.81130
     10       4.1023     -0.00000
     11       4.8346     -0.00000
     12       5.6175     -0.00000
     13       5.8967     -0.00000
     14       6.7912     -0.00000
     15       7.9216     -0.00000
     16       8.3877     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9113      1.00000
      2      -2.9493      1.00000
      3      -1.5871      1.00000
      4      -1.1796      1.00000
      5      -0.3249      1.00000
      6       0.1962      1.00000
      7       1.3183      1.00000
      8       2.8116      1.00316
      9       3.1835      0.81129
     10       4.1023     -0.00000
     11       4.8346     -0.00000
     12       5.6175     -0.00000
     13       5.8967     -0.00000
     14       6.7912     -0.00000
     15       7.9224     -0.00000
     16       8.3310     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9113      1.00000
      2      -2.9493      1.00000
      3      -1.5871      1.00000
      4      -1.1796      1.00000
      5      -0.3249      1.00000
      6       0.1962      1.00000
      7       1.3183      1.00000
      8       2.8116      1.00316
      9       3.1835      0.81130
     10       4.1023     -0.00000
     11       4.8346     -0.00000
     12       5.6175     -0.00000
     13       5.8967     -0.00000
     14       6.7912     -0.00000
     15       7.9237     -0.00000
     16       8.2846     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9113      1.00000
      2      -2.9493      1.00000
      3      -1.5871      1.00000
      4      -1.1796      1.00000
      5      -0.3249      1.00000
      6       0.1962      1.00000
      7       1.3183      1.00000
      8       2.8116      1.00316
      9       3.1835      0.81129
     10       4.1023     -0.00000
     11       4.8346     -0.00000
     12       5.6175     -0.00000
     13       5.8967     -0.00000
     14       6.7912     -0.00000
     15       7.9227     -0.00000
     16       8.4115     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1591      1.00000
      2      -3.1973      1.00000
      3      -1.8232      1.00000
      4      -0.0502      1.00000
      5       1.2336      1.00000
      6       1.2426      1.00000
      7       1.7687      1.00000
      8       2.1884      1.00000
      9       2.9278      1.01954
     10       3.4496     -0.01574
     11       4.2103     -0.00000
     12       5.3058     -0.00000
     13       5.3643     -0.00000
     14       6.0273     -0.00000
     15       7.8729     -0.00000
     16       7.9645     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1591      1.00000
      2      -3.1973      1.00000
      3      -1.8232      1.00000
      4      -0.0502      1.00000
      5       1.2336      1.00000
      6       1.2426      1.00000
      7       1.7687      1.00000
      8       2.1884      1.00000
      9       2.9278      1.01954
     10       3.4496     -0.01574
     11       4.2103     -0.00000
     12       5.3058     -0.00000
     13       5.3643     -0.00000
     14       6.0273     -0.00000
     15       7.8723     -0.00000
     16       7.9186     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1591      1.00000
      2      -3.1973      1.00000
      3      -1.8232      1.00000
      4      -0.0502      1.00000
      5       1.2336      1.00000
      6       1.2426      1.00000
      7       1.7687      1.00000
      8       2.1884      1.00000
      9       2.9278      1.01954
     10       3.4496     -0.01574
     11       4.2103     -0.00000
     12       5.3058     -0.00000
     13       5.3643     -0.00000
     14       6.0273     -0.00000
     15       7.8807     -0.00000
     16       7.9189     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6813      1.00000
      2      -1.6506      1.00000
      3      -0.7460      1.00000
      4      -0.7114      1.00000
      5       0.3793      1.00000
      6       0.7470      1.00000
      7       1.0334      1.00000
      8       1.7896      1.00000
      9       2.3311      1.00000
     10       2.5957      1.00001
     11       3.9175     -0.00002
     12       5.2043     -0.00000
     13       5.4338     -0.00000
     14       5.6128     -0.00000
     15       7.3055     -0.00000
     16       7.6343     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6813      1.00000
      2      -1.6506      1.00000
      3      -0.7460      1.00000
      4      -0.7114      1.00000
      5       0.3793      1.00000
      6       0.7470      1.00000
      7       1.0334      1.00000
      8       1.7896      1.00000
      9       2.3311      1.00000
     10       2.5957      1.00001
     11       3.9175     -0.00002
     12       5.2043     -0.00000
     13       5.4338     -0.00000
     14       5.6128     -0.00000
     15       7.3070     -0.00000
     16       7.6815     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6813      1.00000
      2      -1.6506      1.00000
      3      -0.7460      1.00000
      4      -0.7114      1.00000
      5       0.3793      1.00000
      6       0.7470      1.00000
      7       1.0334      1.00000
      8       1.7896      1.00000
      9       2.3311      1.00000
     10       2.5958      1.00001
     11       3.9175     -0.00002
     12       5.2043     -0.00000
     13       5.4338     -0.00000
     14       5.6128     -0.00000
     15       7.3055     -0.00000
     16       7.6550     -0.00000
 Fermi energy:         3.2634209130

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8751      1.00000
      2      -9.9243      1.00000
      3      -8.5610      1.00000
      4      -6.7036      1.00000
      5      -4.2487      1.00000
      6      -1.5039      1.00000
      7       1.7590      1.00000
      8       4.6683     -0.00000
      9       5.3571     -0.00000
     10       7.9090     -0.00000
     11       8.0042     -0.00000
     12      11.8874      0.00000
     13      12.2042      0.00000
     14      16.0744      0.00000
     15      16.1097      0.00000
     16      16.3034      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6274      1.00000
      2      -9.6760      1.00000
      3      -8.3114      1.00000
      4      -6.4522      1.00000
      5      -3.9920      1.00000
      6      -1.2531      1.00000
      7       2.0133      1.00000
      8       4.8863     -0.00000
      9       5.5647     -0.00000
     10       8.1084     -0.00000
     11       8.1998     -0.00000
     12      12.0255      0.00000
     13      12.3038      0.00000
     14      12.8359      0.00000
     15      13.6160      0.00000
     16      14.2768      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6274      1.00000
      2      -9.6760      1.00000
      3      -8.3114      1.00000
      4      -6.4522      1.00000
      5      -3.9920      1.00000
      6      -1.2531      1.00000
      7       2.0133      1.00000
      8       4.8863     -0.00000
      9       5.5647     -0.00000
     10       8.1084     -0.00000
     11       8.1998     -0.00000
     12      12.0255      0.00000
     13      12.3038      0.00000
     14      12.8359      0.00000
     15      13.6159      0.00000
     16      14.2042      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6274      1.00000
      2      -9.6760      1.00000
      3      -8.3114      1.00000
      4      -6.4522      1.00000
      5      -3.9920      1.00000
      6      -1.2531      1.00000
      7       2.0133      1.00000
      8       4.8863     -0.00000
      9       5.5647     -0.00000
     10       8.1084     -0.00000
     11       8.1998     -0.00000
     12      12.0255      0.00000
     13      12.3038      0.00000
     14      12.8359      0.00000
     15      13.6159      0.00000
     16      14.2278      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8842      1.00000
      2      -8.9308      1.00000
      3      -7.5623      1.00000
      4      -5.6985      1.00000
      5      -3.2248      1.00000
      6      -0.5041      1.00000
      7       2.7491      1.00083
      8       5.5113     -0.00000
      9       6.1786     -0.00000
     10       8.3915     -0.00000
     11       8.7451      0.00000
     12       9.2840      0.00000
     13       9.7441      0.00000
     14      10.8193      0.00000
     15      12.2869      0.00000
     16      12.6550      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8842      1.00000
      2      -8.9308      1.00000
      3      -7.5623      1.00000
      4      -5.6985      1.00000
      5      -3.2248      1.00000
      6      -0.5041      1.00000
      7       2.7491      1.00083
      8       5.5113     -0.00000
      9       6.1786     -0.00000
     10       8.3915     -0.00000
     11       8.7451      0.00000
     12       9.2840      0.00000
     13       9.7441      0.00000
     14      10.8193      0.00000
     15      12.2841      0.00000
     16      12.6291      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8842      1.00000
      2      -8.9308      1.00000
      3      -7.5623      1.00000
      4      -5.6985      1.00000
      5      -3.2248      1.00000
      6      -0.5041      1.00000
      7       2.7491      1.00083
      8       5.5113     -0.00000
      9       6.1786     -0.00000
     10       8.3915     -0.00000
     11       8.7451      0.00000
     12       9.2840      0.00000
     13       9.7441      0.00000
     14      10.8193      0.00000
     15      12.2836      0.00000
     16      12.6284      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6446      1.00000
      2      -7.6875      1.00000
      3      -6.3127      1.00000
      4      -4.4439      1.00000
      5      -1.9588      1.00000
      6       0.7185      1.00000
      7       3.7562     -0.00137
      8       5.0292     -0.00000
      9       5.9824     -0.00000
     10       6.7145     -0.00000
     11       7.1848     -0.00000
     12       7.3367     -0.00000
     13       8.8105      0.00000
     14       9.7194      0.00000
     15       9.9647      0.00000
     16      10.8732      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6446      1.00000
      2      -7.6875      1.00000
      3      -6.3127      1.00000
      4      -4.4439      1.00000
      5      -1.9588      1.00000
      6       0.7185      1.00000
      7       3.7562     -0.00137
      8       5.0292     -0.00000
      9       5.9824     -0.00000
     10       6.7145     -0.00000
     11       7.1848     -0.00000
     12       7.3367     -0.00000
     13       8.8105      0.00000
     14       9.7194      0.00000
     15       9.9647      0.00000
     16      10.8729      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6446      1.00000
      2      -7.6875      1.00000
      3      -6.3127      1.00000
      4      -4.4439      1.00000
      5      -1.9588      1.00000
      6       0.7185      1.00000
      7       3.7562     -0.00137
      8       5.0292     -0.00000
      9       5.9824     -0.00000
     10       6.7145     -0.00000
     11       7.1848     -0.00000
     12       7.3367     -0.00000
     13       8.8105      0.00000
     14       9.7194      0.00000
     15       9.9647      0.00000
     16      10.8729      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9057      1.00000
      2      -5.9428      1.00000
      3      -4.5614      1.00000
      4      -2.6982      1.00000
      5      -0.2766      1.00000
      6       1.2077      1.00000
      7       2.1109      1.00000
      8       2.8732      1.00932
      9       3.7867     -0.00069
     10       5.4739     -0.00000
     11       5.7147     -0.00000
     12       7.7259     -0.00000
     13       8.1980     -0.00000
     14       8.6828     -0.00000
     15       9.9683      0.00000
     16      10.9093      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9057      1.00000
      2      -5.9428      1.00000
      3      -4.5614      1.00000
      4      -2.6982      1.00000
      5      -0.2766      1.00000
      6       1.2078      1.00000
      7       2.1109      1.00000
      8       2.8732      1.00932
      9       3.7867     -0.00069
     10       5.4739     -0.00000
     11       5.7147     -0.00000
     12       7.7259     -0.00000
     13       8.1980     -0.00000
     14       8.6828     -0.00000
     15       9.9684      0.00000
     16      10.9214      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9057      1.00000
      2      -5.9428      1.00000
      3      -4.5614      1.00000
      4      -2.6982      1.00000
      5      -0.2766      1.00000
      6       1.2077      1.00000
      7       2.1109      1.00000
      8       2.8732      1.00932
      9       3.7867     -0.00069
     10       5.4739     -0.00000
     11       5.7147     -0.00000
     12       7.7259     -0.00000
     13       8.1980     -0.00000
     14       8.6828     -0.00000
     15       9.9684      0.00000
     16      10.9435      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6638      1.00000
      2      -3.6971      1.00000
      3      -2.3293      1.00000
      4      -1.9314      1.00000
      5      -1.0574      1.00000
      6      -0.5212      1.00000
      7       0.5918      1.00000
      8       2.1865      1.00000
      9       2.5932      1.00001
     10       4.6633     -0.00000
     11       4.8778     -0.00000
     12       7.1642     -0.00000
     13       7.6406     -0.00000
     14       9.7838      0.00000
     15       9.9935      0.00000
     16      10.5029      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6638      1.00000
      2      -3.6971      1.00000
      3      -2.3293      1.00000
      4      -1.9314      1.00000
      5      -1.0574      1.00000
      6      -0.5212      1.00000
      7       0.5918      1.00000
      8       2.1865      1.00000
      9       2.5932      1.00001
     10       4.6633     -0.00000
     11       4.8778     -0.00000
     12       7.1642     -0.00000
     13       7.6406     -0.00000
     14       9.7890      0.00000
     15       9.9995      0.00000
     16      10.4612      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6638      1.00000
      2      -3.6971      1.00000
      3      -2.3293      1.00000
      4      -1.9314      1.00000
      5      -1.0574      1.00000
      6      -0.5212      1.00000
      7       0.5918      1.00000
      8       2.1865      1.00000
      9       2.5932      1.00001
     10       4.6633     -0.00000
     11       4.8778     -0.00000
     12       7.1642     -0.00000
     13       7.6406     -0.00000
     14       9.7840      0.00000
     15       9.9905      0.00000
     16      10.5045      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1320      1.00000
      2      -9.1793      1.00000
      3      -7.8121      1.00000
      4      -5.9497      1.00000
      5      -3.4801      1.00000
      6      -0.7530      1.00000
      7       2.5093      1.00000
      8       5.3117     -0.00000
      9       5.9768     -0.00000
     10       8.4880     -0.00000
     11       8.5540     -0.00000
     12      10.9912      0.00000
     13      11.0299      0.00000
     14      11.5499      0.00000
     15      11.7083      0.00000
     16      12.5742      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1320      1.00000
      2      -9.1793      1.00000
      3      -7.8121      1.00000
      4      -5.9497      1.00000
      5      -3.4801      1.00000
      6      -0.7530      1.00000
      7       2.5093      1.00000
      8       5.3117     -0.00000
      9       5.9768     -0.00000
     10       8.4880     -0.00000
     11       8.5540     -0.00000
     12      10.9912      0.00000
     13      11.0298      0.00000
     14      11.5500      0.00000
     15      11.7038      0.00000
     16      12.5831      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1320      1.00000
      2      -9.1793      1.00000
      3      -7.8121      1.00000
      4      -5.9497      1.00000
      5      -3.4801      1.00000
      6      -0.7530      1.00000
      7       2.5093      1.00000
      8       5.3117     -0.00000
      9       5.9768     -0.00000
     10       8.4880     -0.00000
     11       8.5540     -0.00000
     12      10.9912      0.00000
     13      11.0298      0.00000
     14      11.5494      0.00000
     15      11.7068      0.00000
     16      12.5598      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1406      1.00000
      2      -8.1851      1.00000
      3      -6.8128      1.00000
      4      -4.9456      1.00000
      5      -2.4629      1.00000
      6       0.2369      1.00000
      7       3.4360     -0.00392
      8       6.0027     -0.00000
      9       6.7252     -0.00000
     10       7.2974     -0.00000
     11       7.9323     -0.00000
     12       8.9688      0.00000
     13       9.1733      0.00000
     14       9.5904      0.00000
     15       9.8166      0.00000
     16      10.2814      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1406      1.00000
      2      -8.1851      1.00000
      3      -6.8128      1.00000
      4      -4.9456      1.00000
      5      -2.4629      1.00000
      6       0.2369      1.00000
      7       3.4360     -0.00393
      8       6.0027     -0.00000
      9       6.7252     -0.00000
     10       7.2974     -0.00000
     11       7.9323     -0.00000
     12       8.9688      0.00000
     13       9.1733      0.00000
     14       9.5904      0.00000
     15       9.8167      0.00000
     16      10.2791      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1406      1.00000
      2      -8.1851      1.00000
      3      -6.8128      1.00000
      4      -4.9456      1.00000
      5      -2.4629      1.00000
      6       0.2369      1.00000
      7       3.4360     -0.00392
      8       6.0027     -0.00000
      9       6.7252     -0.00000
     10       7.2974     -0.00000
     11       7.9323     -0.00000
     12       8.9688      0.00000
     13       9.1733      0.00000
     14       9.5904      0.00000
     15       9.8166      0.00000
     16      10.2719      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1406      1.00000
      2      -8.1851      1.00000
      3      -6.8128      1.00000
      4      -4.9456      1.00000
      5      -2.4629      1.00000
      6       0.2369      1.00000
      7       3.4360     -0.00392
      8       6.0027     -0.00000
      9       6.7252     -0.00000
     10       7.2974     -0.00000
     11       7.9323     -0.00000
     12       8.9688      0.00000
     13       9.1733      0.00000
     14       9.5904      0.00000
     15       9.8167      0.00000
     16      10.2704      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1406      1.00000
      2      -8.1851      1.00000
      3      -6.8128      1.00000
      4      -4.9456      1.00000
      5      -2.4629      1.00000
      6       0.2369      1.00000
      7       3.4360     -0.00392
      8       6.0027     -0.00000
      9       6.7252     -0.00000
     10       7.2974     -0.00000
     11       7.9323     -0.00000
     12       8.9688      0.00000
     13       9.1733      0.00000
     14       9.5904      0.00000
     15       9.8166      0.00000
     16      10.2697      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1406      1.00000
      2      -8.1851      1.00000
      3      -6.8128      1.00000
      4      -4.9456      1.00000
      5      -2.4629      1.00000
      6       0.2369      1.00000
      7       3.4360     -0.00392
      8       6.0027     -0.00000
      9       6.7252     -0.00000
     10       7.2974     -0.00000
     11       7.9323     -0.00000
     12       8.9688      0.00000
     13       9.1733      0.00000
     14       9.5904      0.00000
     15       9.8166      0.00000
     16      10.2702      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6513      1.00000
      2      -6.6912      1.00000
      3      -5.3120      1.00000
      4      -3.4437      1.00000
      5      -0.9674      1.00000
      6       1.6259      1.00000
      7       3.1956      0.76963
      8       4.2360     -0.00000
      9       5.1367     -0.00000
     10       5.6190     -0.00000
     11       7.1678     -0.00000
     12       7.5041     -0.00000
     13       8.0409     -0.00000
     14       8.5042     -0.00000
     15       9.0423      0.00000
     16       9.6455      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6513      1.00000
      2      -6.6912      1.00000
      3      -5.3120      1.00000
      4      -3.4437      1.00000
      5      -0.9674      1.00000
      6       1.6259      1.00000
      7       3.1956      0.76963
      8       4.2360     -0.00000
      9       5.1367     -0.00000
     10       5.6190     -0.00000
     11       7.1678     -0.00000
     12       7.5041     -0.00000
     13       8.0409     -0.00000
     14       8.5042     -0.00000
     15       9.0423      0.00000
     16       9.6511      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6513      1.00000
      2      -6.6912      1.00000
      3      -5.3120      1.00000
      4      -3.4437      1.00000
      5      -0.9674      1.00000
      6       1.6259      1.00000
      7       3.1956      0.76964
      8       4.2360     -0.00000
      9       5.1367     -0.00000
     10       5.6190     -0.00000
     11       7.1678     -0.00000
     12       7.5041     -0.00000
     13       8.0409     -0.00000
     14       8.5042     -0.00000
     15       9.0423      0.00000
     16       9.6455      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6513      1.00000
      2      -6.6912      1.00000
      3      -5.3120      1.00000
      4      -3.4437      1.00000
      5      -0.9674      1.00000
      6       1.6259      1.00000
      7       3.1956      0.76963
      8       4.2360     -0.00000
      9       5.1367     -0.00000
     10       5.6190     -0.00000
     11       7.1678     -0.00000
     12       7.5041     -0.00000
     13       8.0409     -0.00000
     14       8.5042     -0.00000
     15       9.0423      0.00000
     16       9.6466      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6513      1.00000
      2      -6.6912      1.00000
      3      -5.3120      1.00000
      4      -3.4437      1.00000
      5      -0.9674      1.00000
      6       1.6259      1.00000
      7       3.1956      0.76964
      8       4.2360     -0.00000
      9       5.1367     -0.00000
     10       5.6190     -0.00000
     11       7.1678     -0.00000
     12       7.5041     -0.00000
     13       8.0409     -0.00000
     14       8.5042     -0.00000
     15       9.0423      0.00000
     16       9.6456      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6513      1.00000
      2      -6.6912      1.00000
      3      -5.3120      1.00000
      4      -3.4437      1.00000
      5      -0.9674      1.00000
      6       1.6259      1.00000
      7       3.1956      0.76963
      8       4.2360     -0.00000
      9       5.1367     -0.00000
     10       5.6190     -0.00000
     11       7.1678     -0.00000
     12       7.5041     -0.00000
     13       8.0409     -0.00000
     14       8.5042     -0.00000
     15       9.0423      0.00000
     16       9.6466      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6601      1.00000
      2      -4.6946      1.00000
      3      -3.3134      1.00000
      4      -1.4819      1.00000
      5      -0.2387      1.00000
      6       0.4823      1.00000
      7       1.3413      1.00000
      8       2.4257      1.00000
      9       3.7932     -0.00058
     10       4.1028     -0.00000
     11       6.2543     -0.00000
     12       6.7160     -0.00000
     13       7.7218     -0.00000
     14       8.4614     -0.00000
     15       8.9447      0.00000
     16       9.4653      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6601      1.00000
      2      -4.6946      1.00000
      3      -3.3134      1.00000
      4      -1.4819      1.00000
      5      -0.2387      1.00000
      6       0.4823      1.00000
      7       1.3413      1.00000
      8       2.4257      1.00000
      9       3.7932     -0.00058
     10       4.1028     -0.00000
     11       6.2543     -0.00000
     12       6.7160     -0.00000
     13       7.7218     -0.00000
     14       8.4619     -0.00000
     15       8.9476      0.00000
     16       9.6815      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6601      1.00000
      2      -4.6946      1.00000
      3      -3.3134      1.00000
      4      -1.4819      1.00000
      5      -0.2387      1.00000
      6       0.4823      1.00000
      7       1.3413      1.00000
      8       2.4257      1.00000
      9       3.7932     -0.00058
     10       4.1028     -0.00000
     11       6.2543     -0.00000
     12       6.7160     -0.00000
     13       7.7218     -0.00000
     14       8.4613     -0.00000
     15       8.9434      0.00000
     16       9.4040      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6601      1.00000
      2      -4.6946      1.00000
      3      -3.3134      1.00000
      4      -1.4819      1.00000
      5      -0.2387      1.00000
      6       0.4823      1.00000
      7       1.3413      1.00000
      8       2.4257      1.00000
      9       3.7932     -0.00058
     10       4.1028     -0.00000
     11       6.2543     -0.00000
     12       6.7160     -0.00000
     13       7.7218     -0.00000
     14       8.4612     -0.00000
     15       8.9437      0.00000
     16       9.3987      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6601      1.00000
      2      -4.6946      1.00000
      3      -3.3134      1.00000
      4      -1.4819      1.00000
      5      -0.2387      1.00000
      6       0.4823      1.00000
      7       1.3413      1.00000
      8       2.4257      1.00000
      9       3.7932     -0.00058
     10       4.1028     -0.00000
     11       6.2543     -0.00000
     12       6.7160     -0.00000
     13       7.7218     -0.00000
     14       8.4612     -0.00000
     15       8.9439      0.00000
     16       9.4583      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6601      1.00000
      2      -4.6946      1.00000
      3      -3.3134      1.00000
      4      -1.4819      1.00000
      5      -0.2387      1.00000
      6       0.4823      1.00000
      7       1.3413      1.00000
      8       2.4257      1.00000
      9       3.7932     -0.00058
     10       4.1028     -0.00000
     11       6.2543     -0.00000
     12       6.7160     -0.00000
     13       7.7218     -0.00000
     14       8.4613     -0.00000
     15       8.9437      0.00000
     16       9.6563      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1816      1.00000
      2      -3.1540      1.00000
      3      -2.2132      1.00000
      4      -2.2069      1.00000
      5      -1.0711      1.00000
      6      -0.6782      1.00000
      7       0.8328      1.00000
      8       1.5917      1.00000
      9       3.5894     -0.02175
     10       3.7407     -0.00191
     11       5.8323     -0.00000
     12       6.2207     -0.00000
     13       7.3892     -0.00000
     14       8.1871     -0.00000
     15       9.0139      0.00000
     16       9.2995      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1816      1.00000
      2      -3.1540      1.00000
      3      -2.2132      1.00000
      4      -2.2069      1.00000
      5      -1.0711      1.00000
      6      -0.6782      1.00000
      7       0.8328      1.00000
      8       1.5917      1.00000
      9       3.5894     -0.02175
     10       3.7407     -0.00191
     11       5.8323     -0.00000
     12       6.2207     -0.00000
     13       7.3892     -0.00000
     14       8.1871     -0.00000
     15       9.0137      0.00000
     16       9.2990      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1816      1.00000
      2      -3.1540      1.00000
      3      -2.2132      1.00000
      4      -2.2069      1.00000
      5      -1.0711      1.00000
      6      -0.6782      1.00000
      7       0.8328      1.00000
      8       1.5917      1.00000
      9       3.5894     -0.02175
     10       3.7407     -0.00191
     11       5.8323     -0.00000
     12       6.2207     -0.00000
     13       7.3892     -0.00000
     14       8.1871     -0.00000
     15       9.0137      0.00000
     16       9.2978      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8995      1.00000
      2      -6.9405      1.00000
      3      -5.5623      1.00000
      4      -3.6936      1.00000
      5      -1.2106      1.00000
      6       1.4361      1.00000
      7       4.3318     -0.00000
      8       5.4763     -0.00000
      9       5.8700     -0.00000
     10       6.5067     -0.00000
     11       6.8097     -0.00000
     12       7.3090     -0.00000
     13       7.7857     -0.00000
     14       7.8904     -0.00000
     15       8.0295     -0.00000
     16       9.6798      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8995      1.00000
      2      -6.9405      1.00000
      3      -5.5623      1.00000
      4      -3.6936      1.00000
      5      -1.2106      1.00000
      6       1.4361      1.00000
      7       4.3318     -0.00000
      8       5.4763     -0.00000
      9       5.8700     -0.00000
     10       6.5067     -0.00000
     11       6.8097     -0.00000
     12       7.3090     -0.00000
     13       7.7857     -0.00000
     14       7.8904     -0.00000
     15       8.0295     -0.00000
     16       9.6660      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8995      1.00000
      2      -6.9405      1.00000
      3      -5.5623      1.00000
      4      -3.6936      1.00000
      5      -1.2106      1.00000
      6       1.4361      1.00000
      7       4.3318     -0.00000
      8       5.4763     -0.00000
      9       5.8700     -0.00000
     10       6.5067     -0.00000
     11       6.8097     -0.00000
     12       7.3090     -0.00000
     13       7.7857     -0.00000
     14       7.8904     -0.00000
     15       8.0295     -0.00000
     16       9.4609      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1575      1.00000
      2      -5.1942      1.00000
      3      -3.8111      1.00000
      4      -1.9570      1.00000
      5       0.4377      1.00000
      6       1.9347      1.00000
      7       2.7886      1.00199
      8       3.5292     -0.03402
      9       4.4491     -0.00000
     10       4.6243     -0.00000
     11       5.5077     -0.00000
     12       6.0747     -0.00000
     13       6.6520     -0.00000
     14       7.1732     -0.00000
     15       8.4620     -0.00000
     16       8.8358      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1575      1.00000
      2      -5.1942      1.00000
      3      -3.8111      1.00000
      4      -1.9570      1.00000
      5       0.4377      1.00000
      6       1.9347      1.00000
      7       2.7886      1.00199
      8       3.5292     -0.03402
      9       4.4491     -0.00000
     10       4.6243     -0.00000
     11       5.5077     -0.00000
     12       6.0747     -0.00000
     13       6.6520     -0.00000
     14       7.1732     -0.00000
     15       8.5200     -0.00000
     16       9.0631      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1575      1.00000
      2      -5.1942      1.00000
      3      -3.8111      1.00000
      4      -1.9570      1.00000
      5       0.4377      1.00000
      6       1.9347      1.00000
      7       2.7886      1.00199
      8       3.5292     -0.03402
      9       4.4491     -0.00000
     10       4.6243     -0.00000
     11       5.5077     -0.00000
     12       6.0747     -0.00000
     13       6.6520     -0.00000
     14       7.1732     -0.00000
     15       8.4833     -0.00000
     16       8.8904      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1575      1.00000
      2      -5.1942      1.00000
      3      -3.8111      1.00000
      4      -1.9570      1.00000
      5       0.4377      1.00000
      6       1.9347      1.00000
      7       2.7886      1.00199
      8       3.5292     -0.03402
      9       4.4491     -0.00000
     10       4.6243     -0.00000
     11       5.5077     -0.00000
     12       6.0747     -0.00000
     13       6.6520     -0.00000
     14       7.1732     -0.00000
     15       8.4620     -0.00000
     16       8.8300      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1575      1.00000
      2      -5.1942      1.00000
      3      -3.8111      1.00000
      4      -1.9570      1.00000
      5       0.4377      1.00000
      6       1.9347      1.00000
      7       2.7886      1.00199
      8       3.5292     -0.03402
      9       4.4491     -0.00000
     10       4.6243     -0.00000
     11       5.5077     -0.00000
     12       6.0747     -0.00000
     13       6.6520     -0.00000
     14       7.1732     -0.00000
     15       8.4653     -0.00000
     16       8.9975      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1575      1.00000
      2      -5.1942      1.00000
      3      -3.8111      1.00000
      4      -1.9570      1.00000
      5       0.4377      1.00000
      6       1.9347      1.00000
      7       2.7886      1.00199
      8       3.5292     -0.03402
      9       4.4491     -0.00000
     10       4.6243     -0.00000
     11       5.5077     -0.00000
     12       6.0747     -0.00000
     13       6.6520     -0.00000
     14       7.1732     -0.00000
     15       8.5882     -0.00000
     16       8.9910      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9113      1.00000
      2      -2.9493      1.00000
      3      -1.5871      1.00000
      4      -1.1796      1.00000
      5      -0.3249      1.00000
      6       0.1962      1.00000
      7       1.3183      1.00000
      8       2.8116      1.00316
      9       3.1835      0.81130
     10       4.1023     -0.00000
     11       4.8346     -0.00000
     12       5.6175     -0.00000
     13       5.8967     -0.00000
     14       6.7912     -0.00000
     15       7.9213     -0.00000
     16       8.2907     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9113      1.00000
      2      -2.9493      1.00000
      3      -1.5871      1.00000
      4      -1.1796      1.00000
      5      -0.3249      1.00000
      6       0.1962      1.00000
      7       1.3183      1.00000
      8       2.8116      1.00316
      9       3.1835      0.81131
     10       4.1023     -0.00000
     11       4.8346     -0.00000
     12       5.6174     -0.00000
     13       5.8967     -0.00000
     14       6.7912     -0.00000
     15       7.9212     -0.00000
     16       8.3437     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9113      1.00000
      2      -2.9493      1.00000
      3      -1.5871      1.00000
      4      -1.1796      1.00000
      5      -0.3249      1.00000
      6       0.1962      1.00000
      7       1.3183      1.00000
      8       2.8116      1.00316
      9       3.1835      0.81130
     10       4.1023     -0.00000
     11       4.8346     -0.00000
     12       5.6175     -0.00000
     13       5.8967     -0.00000
     14       6.7912     -0.00000
     15       7.9211     -0.00000
     16       8.3021     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9113      1.00000
      2      -2.9493      1.00000
      3      -1.5871      1.00000
      4      -1.1796      1.00000
      5      -0.3249      1.00000
      6       0.1962      1.00000
      7       1.3183      1.00000
      8       2.8116      1.00316
      9       3.1835      0.81130
     10       4.1023     -0.00000
     11       4.8346     -0.00000
     12       5.6175     -0.00000
     13       5.8967     -0.00000
     14       6.7912     -0.00000
     15       7.9217     -0.00000
     16       8.4125     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9113      1.00000
      2      -2.9493      1.00000
      3      -1.5871      1.00000
      4      -1.1796      1.00000
      5      -0.3249      1.00000
      6       0.1962      1.00000
      7       1.3183      1.00000
      8       2.8116      1.00316
      9       3.1835      0.81129
     10       4.1023     -0.00000
     11       4.8346     -0.00000
     12       5.6175     -0.00000
     13       5.8967     -0.00000
     14       6.7912     -0.00000
     15       7.9215     -0.00000
     16       8.3517     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9113      1.00000
      2      -2.9493      1.00000
      3      -1.5871      1.00000
      4      -1.1796      1.00000
      5      -0.3249      1.00000
      6       0.1962      1.00000
      7       1.3183      1.00000
      8       2.8116      1.00316
      9       3.1835      0.81131
     10       4.1023     -0.00000
     11       4.8346     -0.00000
     12       5.6175     -0.00000
     13       5.8967     -0.00000
     14       6.7912     -0.00000
     15       7.9264     -0.00000
     16       8.3697     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1591      1.00000
      2      -3.1973      1.00000
      3      -1.8232      1.00000
      4      -0.0502      1.00000
      5       1.2336      1.00000
      6       1.2426      1.00000
      7       1.7687      1.00000
      8       2.1884      1.00000
      9       2.9278      1.01954
     10       3.4496     -0.01574
     11       4.2103     -0.00000
     12       5.3058     -0.00000
     13       5.3643     -0.00000
     14       6.0273     -0.00000
     15       7.8746     -0.00000
     16       7.9378     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1591      1.00000
      2      -3.1973      1.00000
      3      -1.8232      1.00000
      4      -0.0502      1.00000
      5       1.2336      1.00000
      6       1.2426      1.00000
      7       1.7687      1.00000
      8       2.1884      1.00000
      9       2.9278      1.01954
     10       3.4496     -0.01574
     11       4.2103     -0.00000
     12       5.3058     -0.00000
     13       5.3643     -0.00000
     14       6.0273     -0.00000
     15       7.8613     -0.00000
     16       7.9204     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1591      1.00000
      2      -3.1973      1.00000
      3      -1.8232      1.00000
      4      -0.0502      1.00000
      5       1.2336      1.00000
      6       1.2426      1.00000
      7       1.7687      1.00000
      8       2.1884      1.00000
      9       2.9278      1.01954
     10       3.4496     -0.01574
     11       4.2103     -0.00000
     12       5.3058     -0.00000
     13       5.3643     -0.00000
     14       6.0273     -0.00000
     15       7.8741     -0.00000
     16       7.9206     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6813      1.00000
      2      -1.6506      1.00000
      3      -0.7460      1.00000
      4      -0.7114      1.00000
      5       0.3793      1.00000
      6       0.7470      1.00000
      7       1.0334      1.00000
      8       1.7896      1.00000
      9       2.3311      1.00000
     10       2.5957      1.00001
     11       3.9175     -0.00002
     12       5.2043     -0.00000
     13       5.4338     -0.00000
     14       5.6128     -0.00000
     15       7.3063     -0.00000
     16       7.6624     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6813      1.00000
      2      -1.6506      1.00000
      3      -0.7460      1.00000
      4      -0.7114      1.00000
      5       0.3793      1.00000
      6       0.7470      1.00000
      7       1.0334      1.00000
      8       1.7896      1.00000
      9       2.3311      1.00000
     10       2.5957      1.00001
     11       3.9175     -0.00002
     12       5.2043     -0.00000
     13       5.4338     -0.00000
     14       5.6128     -0.00000
     15       7.3061     -0.00000
     16       7.6348     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6813      1.00000
      2      -1.6506      1.00000
      3      -0.7460      1.00000
      4      -0.7114      1.00000
      5       0.3793      1.00000
      6       0.7470      1.00000
      7       1.0334      1.00000
      8       1.7896      1.00000
      9       2.3311      1.00000
     10       2.5957      1.00001
     11       3.9175     -0.00002
     12       5.2043     -0.00000
     13       5.4338     -0.00000
     14       5.6128     -0.00000
     15       7.3057     -0.00000
     16       7.6406     -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
  8.063  13.764  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.764  23.489  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.764  23.489   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.289 -62.110  -0.000  -0.075  -0.000   0.000  -0.023   0.000
-62.110  33.174   0.000   0.031   0.000  -0.000   0.014  -0.000
 -0.000   0.000   2.118   0.000   0.000  -0.328  -0.000  -0.000
 -0.075   0.031   0.000   1.655   0.000  -0.000  -0.255  -0.000
 -0.000   0.000   0.000   0.000   2.118  -0.000  -0.000  -0.328
  0.000  -0.000  -0.328  -0.000  -0.000   0.051   0.000   0.000
 -0.023   0.014  -0.000  -0.255  -0.000   0.000   0.039   0.000
  0.000  -0.000  -0.000  -0.000  -0.328   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      0.0011: real time      0.0011
    FORHF :  cpu time    197.1245: real time    197.8477
    FORNL :  cpu time      0.2618: real time      0.2636
    FORCOR:  cpu time      1.2536: real time      1.2567
    OFIELD:  cpu time      0.0002: real time      0.0002

 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
 -----------------------------------------------------------------------------------------------
   0.465E-06 0.243E-06 0.183E+03   0.507E-13 0.259E-13 -.182E+03   0.164E-05 -.113E-05 -.123E+01
   0.597E-05 0.343E-06 0.918E+02   0.134E-14 0.920E-15 -.919E+02   -.630E-05 0.570E-06 0.260E+00
   -.512E-05 -.236E-05 -.640E+00   -.143E-12 -.792E-13 0.636E+00   0.210E-05 0.329E-05 -.651E-02
   -.185E-05 0.779E-05 -.933E+02   0.135E-12 0.779E-13 0.932E+02   0.910E-05 -.122E-04 0.599E-01
   -.326E-07 0.302E-05 -.181E+03   -.394E-13 -.221E-13 0.181E+03   0.230E-05 -.269E-05 0.937E+00
 -----------------------------------------------------------------------------------------------
   -.273E-05 0.871E-05 -.276E-01   0.439E-14 0.346E-14 0.000E+00   0.883E-05 -.122E-04 0.202E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000000     -0.084789
      0.00000      0.00000      2.33311        -0.000002      0.000002      0.128692
      1.42873      0.82488      4.64460        -0.000005      0.000001     -0.009070
      2.85746      1.64976      6.95393         0.000005     -0.000003     -0.010658
      0.00000      0.00000      9.34436         0.000001      0.000001     -0.024175
 -----------------------------------------------------------------------------------
    total drift:                                0.000007     -0.000004     -0.004996


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88784187 eV

  energy  without entropy=      -13.88820777  energy(sigma->0) =      -13.88796384
 
 d Force = 0.1007001E-03[ 0.820E-04, 0.119E-03]  d Energy = 0.9304847E-04 0.765E-05
 d Force =-0.4761399E+00[-0.476E+00,-0.476E+00]  d Ewald  =-0.4761399E+00 0.732E-08


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


    POTLOK:  cpu time      1.2542: real time      1.2573


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.376E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   6.3179
 eigenvalue spectrum of G is  6.3179


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


    WAVPRE:  cpu time      0.0040: real time      0.0632
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0577: real time      0.0579
    POTLOK:  cpu time      1.2537: real time      1.2568
    EDDIAG:  cpu time    253.4268: real time    254.3947
    CHARGE:  cpu time      0.1416: real time      0.1423
 writing wavefunctions
     LOOP+:  cpu time   2478.5263: real time   2488.0743


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


    POTLOK:  cpu time      0.4568: real time      0.4583
    SETDIJ:  cpu time      0.8006: real time      0.8022
    TRIAL :  cpu time    252.0888: real time    253.0522
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1426: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time    253.4931: real time    254.5327

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1638697E-02  (-0.6438124E-02)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0011183 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.39525564
  -Hartree energ DENC   =      -707.82483285
  -exchange      EXHF   =        33.33235195
  -V(xc)+E(xc)   XCENC  =       -83.53337319
  PAW double counting   =    101658.33839247  -101557.38553221
  entropy T*S    EENTRO =         0.00061038
  eigenvalues    EBANDS =       -34.79036965
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88619671 eV

  energy without entropy =      -13.88680709  energy(sigma->0) =      -13.88640017
  exchange ACFDT corr.  =        -0.00266339  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      0.7982: real time      0.7999
    TRIAL :  cpu time    252.0422: real time    253.0039
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1423: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time    253.4427: real time    254.4081

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6979914E-03  (-0.5928640E-02)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0011153 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.39525564
  -Hartree energ DENC   =      -708.01825412
  -exchange      EXHF   =        33.33341123
  -V(xc)+E(xc)   XCENC  =       -83.53304770
  PAW double counting   =    101660.55667910  -101559.60389087
  entropy T*S    EENTRO =         0.00057400
  eigenvalues    EBANDS =       -34.59764662
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88549872 eV

  energy without entropy =      -13.88607272  energy(sigma->0) =      -13.88569005
  exchange ACFDT corr.  =        -0.00281205  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4566: real time      0.4580
    SETDIJ:  cpu time      0.8012: real time      0.8028
    TRIAL :  cpu time    252.5636: real time    253.5315
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1413: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time    253.9654: real time    254.9370

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2078138E-02  (-0.1244240E-03)
 number of electron      15.0000000 magnetization      -0.0000009
 augmentation part       -0.0011104 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.39525564
  -Hartree energ DENC   =      -708.00717399
  -exchange      EXHF   =        33.33356549
  -V(xc)+E(xc)   XCENC  =       -83.53298300
  PAW double counting   =    101666.54125111  -101565.58842084
  entropy T*S    EENTRO =         0.00057032
  eigenvalues    EBANDS =       -34.61102952
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88757685 eV

  energy without entropy =      -13.88814718  energy(sigma->0) =      -13.88776696
  exchange ACFDT corr.  =        -0.00266075  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4590
    SETDIJ:  cpu time      0.8010: real time      0.8027
    TRIAL :  cpu time    252.6952: real time    253.6603
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1428: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time    254.0991: real time    255.0680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1085169E-03  (-0.8824639E-03)
 number of electron      15.0000000 magnetization      -0.0000010
 augmentation part       -0.0011052 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.39525564
  -Hartree energ DENC   =      -707.98474824
  -exchange      EXHF   =        33.33373245
  -V(xc)+E(xc)   XCENC  =       -83.53293739
  PAW double counting   =    101671.06561990  -101570.11277091
  entropy T*S    EENTRO =         0.00058895
  eigenvalues    EBANDS =       -34.63379139
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88768537 eV

  energy without entropy =      -13.88827432  energy(sigma->0) =      -13.88788169
  exchange ACFDT corr.  =        -0.00264319  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4578: real time      0.4593
    SETDIJ:  cpu time      0.7990: real time      0.8006
    TRIAL :  cpu time    253.0285: real time    253.9948
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1422: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time    254.4301: real time    255.4003

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9006495E-04  (-0.8530526E-03)
 number of electron      15.0000000 magnetization      -0.0000010
 augmentation part       -0.0011016 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.39525564
  -Hartree energ DENC   =      -707.98948893
  -exchange      EXHF   =        33.33392506
  -V(xc)+E(xc)   XCENC  =       -83.53289026
  PAW double counting   =    101674.63247766  -101573.67963100
  entropy T*S    EENTRO =         0.00057544
  eigenvalues    EBANDS =       -34.62921668
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88759531 eV

  energy without entropy =      -13.88817075  energy(sigma->0) =      -13.88778712
  exchange ACFDT corr.  =        -0.00263542  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4569: real time      0.4584
    SETDIJ:  cpu time      0.7971: real time      0.7987
    TRIAL :  cpu time    251.9605: real time    252.9139
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1423: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time    253.3595: real time    254.3166

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2995548E-03  (-0.2987659E-04)
 number of electron      15.0000000 magnetization      -0.0000010
 augmentation part       -0.0010982 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.39525564
  -Hartree energ DENC   =      -707.97394787
  -exchange      EXHF   =        33.33385185
  -V(xc)+E(xc)   XCENC  =       -83.53291116
  PAW double counting   =    101678.62150605  -101577.66864194
  entropy T*S    EENTRO =         0.00058117
  eigenvalues    EBANDS =       -34.64496711
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88789486 eV

  energy without entropy =      -13.88847604  energy(sigma->0) =      -13.88808859
  exchange ACFDT corr.  =        -0.00265613  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7974: real time      0.7990
    TRIAL :  cpu time    253.1661: real time    254.1304
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1423: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time    254.5663: real time    255.5343

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2608536E-04  (-0.1228713E-03)
 number of electron      15.0000000 magnetization      -0.0000010
 augmentation part       -0.0010948 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.39525564
  -Hartree energ DENC   =      -707.98839258
  -exchange      EXHF   =        33.33387867
  -V(xc)+E(xc)   XCENC  =       -83.53290464
  PAW double counting   =    101681.78499924  -101580.83208194
  entropy T*S    EENTRO =         0.00059088
  eigenvalues    EBANDS =       -34.63064076
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88792095 eV

  energy without entropy =      -13.88851183  energy(sigma->0) =      -13.88811791
  exchange ACFDT corr.  =        -0.00263761  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4568: real time      0.4582
    SETDIJ:  cpu time      0.7978: real time      0.7995
    TRIAL :  cpu time    253.5221: real time    254.4944
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1424: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time    254.9219: real time    255.8979

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9968137E-05  (-0.1250905E-03)
 number of electron      15.0000000 magnetization      -0.0000010
 augmentation part       -0.0010920 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.39525564
  -Hartree energ DENC   =      -707.99709877
  -exchange      EXHF   =        33.33390728
  -V(xc)+E(xc)   XCENC  =       -83.53290256
  PAW double counting   =    101684.71783046  -101583.76489729
  entropy T*S    EENTRO =         0.00058376
  eigenvalues    EBANDS =       -34.62198088
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88791098 eV

  energy without entropy =      -13.88849474  energy(sigma->0) =      -13.88810557
  exchange ACFDT corr.  =        -0.00263397  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4587
    SETDIJ:  cpu time      0.7980: real time      0.7996
    TRIAL :  cpu time    253.5626: real time    254.5355
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1430: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time    254.9634: real time    255.9400

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4485280E-04  (-0.7559885E-05)
 number of electron      15.0000000 magnetization      -0.0000010
 augmentation part       -0.0010894 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.39525564
  -Hartree energ DENC   =      -707.97867122
  -exchange      EXHF   =        33.33382557
  -V(xc)+E(xc)   XCENC  =       -83.53292898
  PAW double counting   =    101688.05138099  -101587.09845298
  entropy T*S    EENTRO =         0.00058452
  eigenvalues    EBANDS =       -34.64033287
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88795583 eV

  energy without entropy =      -13.88854035  energy(sigma->0) =      -13.88815067
  exchange ACFDT corr.  =        -0.00263615  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4587
    SETDIJ:  cpu time      0.8009: real time      0.8025
    TRIAL :  cpu time    253.1965: real time    254.1519
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1428: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time    254.6002: real time    255.5593

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6623392E-05  (-0.1809979E-04)
 number of electron      15.0000000 magnetization      -0.0000010
 augmentation part       -0.0010869 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.39525564
  -Hartree energ DENC   =      -707.97565789
  -exchange      EXHF   =        33.33382278
  -V(xc)+E(xc)   XCENC  =       -83.53293246
  PAW double counting   =    101691.34126237  -101590.38834755
  entropy T*S    EENTRO =         0.00058933
  eigenvalues    EBANDS =       -34.64333412
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88796245 eV

  energy without entropy =      -13.88855179  energy(sigma->0) =      -13.88815890
  exchange ACFDT corr.  =        -0.00263559  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4568: real time      0.4582
    SETDIJ:  cpu time      0.7988: real time      0.8004
    TRIAL :  cpu time    254.0783: real time    255.0453
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1423: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time    255.4788: real time    256.4496

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1195733E-06  (-0.1870937E-04)
 number of electron      15.0000000 magnetization      -0.0000010
 augmentation part       -0.0010845 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.39525564
  -Hartree energ DENC   =      -707.98373481
  -exchange      EXHF   =        33.33386695
  -V(xc)+E(xc)   XCENC  =       -83.53292115
  PAW double counting   =    101694.48251023  -101593.52959326
  entropy T*S    EENTRO =         0.00058847
  eigenvalues    EBANDS =       -34.63531952
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88796233 eV

  energy without entropy =      -13.88855081  energy(sigma->0) =      -13.88815849
  exchange ACFDT corr.  =        -0.00263368  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.8003: real time      0.8020
    TRIAL :  cpu time    252.3806: real time    253.3440
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    252.0844: real time    253.0481
    CHARGE:  cpu time      0.1423: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time    505.8676: real time    507.7984

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7167024E-05  (-0.1777619E-05)
 number of electron      15.0000000 magnetization      -0.0000009
 augmentation part       -0.0010820 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.39525564
  -Hartree energ DENC   =      -707.98464115
  -exchange      EXHF   =        33.33388214
  -V(xc)+E(xc)   XCENC  =       -83.53291868
  PAW double counting   =    101697.98670299  -101597.03376803
  entropy T*S    EENTRO =         0.00058924
  eigenvalues    EBANDS =       -34.63444675
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88796950 eV

  energy without entropy =      -13.88855874  energy(sigma->0) =      -13.88816591
  exchange ACFDT corr.  =        -0.00263383  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0456


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8000       2 -69.6992       3 -69.7573       4 -69.7040       5 -69.8222
 
 
 
 E-fermi :   3.2619     XC(G=0):  -5.1118     alpha+bet : -8.9779

 Fermi energy:         3.2619359409

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8785      1.00000
      2      -9.9247      1.00000
      3      -8.5615      1.00000
      4      -6.7050      1.00000
      5      -4.2466      1.00000
      6      -1.5035      1.00000
      7       1.7628      1.00000
      8       4.6700     -0.00000
      9       5.3575     -0.00000
     10       7.9094     -0.00000
     11       8.0053     -0.00000
     12      11.8876      0.00000
     13      12.2054      0.00000
     14      16.0674      0.00000
     15      16.0968      0.00000
     16      16.1680      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6309      1.00000
      2      -9.6764      1.00000
      3      -8.3119      1.00000
      4      -6.4536      1.00000
      5      -3.9899      1.00000
      6      -1.2527      1.00000
      7       2.0171      1.00000
      8       4.8880     -0.00000
      9       5.5652     -0.00000
     10       8.1089     -0.00000
     11       8.2009     -0.00000
     12      12.0253      0.00000
     13      12.3044      0.00000
     14      12.8334      0.00000
     15      13.6155      0.00000
     16      14.1839      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6309      1.00000
      2      -9.6764      1.00000
      3      -8.3119      1.00000
      4      -6.4536      1.00000
      5      -3.9899      1.00000
      6      -1.2527      1.00000
      7       2.0171      1.00000
      8       4.8880     -0.00000
      9       5.5652     -0.00000
     10       8.1089     -0.00000
     11       8.2009     -0.00000
     12      12.0253      0.00000
     13      12.3044      0.00000
     14      12.8334      0.00000
     15      13.6155      0.00000
     16      14.2023      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6309      1.00000
      2      -9.6764      1.00000
      3      -8.3119      1.00000
      4      -6.4536      1.00000
      5      -3.9899      1.00000
      6      -1.2527      1.00000
      7       2.0171      1.00000
      8       4.8880     -0.00000
      9       5.5652     -0.00000
     10       8.1089     -0.00000
     11       8.2009     -0.00000
     12      12.0253      0.00000
     13      12.3044      0.00000
     14      12.8334      0.00000
     15      13.6156      0.00000
     16      14.4050      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8877      1.00000
      2      -8.9312      1.00000
      3      -7.5629      1.00000
      4      -5.7000      1.00000
      5      -3.2227      1.00000
      6      -0.5037      1.00000
      7       2.7528      1.00093
      8       5.5129     -0.00000
      9       6.1790     -0.00000
     10       8.3900     -0.00000
     11       8.7458      0.00000
     12       9.2831      0.00000
     13       9.7433      0.00000
     14      10.8188      0.00000
     15      12.2840      0.00000
     16      12.6292      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8877      1.00000
      2      -8.9312      1.00000
      3      -7.5629      1.00000
      4      -5.7000      1.00000
      5      -3.2227      1.00000
      6      -0.5037      1.00000
      7       2.7528      1.00093
      8       5.5129     -0.00000
      9       6.1790     -0.00000
     10       8.3900     -0.00000
     11       8.7458      0.00000
     12       9.2831      0.00000
     13       9.7433      0.00000
     14      10.8188      0.00000
     15      12.3883      0.00000
     16      12.6322      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8877      1.00000
      2      -8.9312      1.00000
      3      -7.5629      1.00000
      4      -5.7000      1.00000
      5      -3.2227      1.00000
      6      -0.5037      1.00000
      7       2.7528      1.00093
      8       5.5129     -0.00000
      9       6.1790     -0.00000
     10       8.3900     -0.00000
     11       8.7458      0.00000
     12       9.2831      0.00000
     13       9.7433      0.00000
     14      10.8188      0.00000
     15      12.2827      0.00000
     16      12.6285      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6481      1.00000
      2      -7.6878      1.00000
      3      -6.3133      1.00000
      4      -4.4454      1.00000
      5      -1.9568      1.00000
      6       0.7188      1.00000
      7       3.7582     -0.00127
      8       5.0268     -0.00000
      9       5.9823     -0.00000
     10       6.7153     -0.00000
     11       7.1848     -0.00000
     12       7.3368     -0.00000
     13       8.8090      0.00000
     14       9.7201      0.00000
     15       9.9658      0.00000
     16      11.1583      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6481      1.00000
      2      -7.6878      1.00000
      3      -6.3133      1.00000
      4      -4.4454      1.00000
      5      -1.9568      1.00000
      6       0.7188      1.00000
      7       3.7582     -0.00127
      8       5.0268     -0.00000
      9       5.9823     -0.00000
     10       6.7153     -0.00000
     11       7.1848     -0.00000
     12       7.3368     -0.00000
     13       8.8090      0.00000
     14       9.7201      0.00000
     15       9.9658      0.00000
     16      10.8742      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6481      1.00000
      2      -7.6878      1.00000
      3      -6.3133      1.00000
      4      -4.4454      1.00000
      5      -1.9568      1.00000
      6       0.7188      1.00000
      7       3.7582     -0.00127
      8       5.0268     -0.00000
      9       5.9823     -0.00000
     10       6.7153     -0.00000
     11       7.1848     -0.00000
     12       7.3368     -0.00000
     13       8.8090      0.00000
     14       9.7201      0.00000
     15       9.9658      0.00000
     16      10.8742      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9094      1.00000
      2      -5.9432      1.00000
      3      -4.5620      1.00000
      4      -2.6998      1.00000
      5      -0.2749      1.00000
      6       1.2041      1.00000
      7       2.1102      1.00000
      8       2.8733      1.00955
      9       3.7861     -0.00067
     10       5.4728     -0.00000
     11       5.7176     -0.00000
     12       7.7276     -0.00000
     13       8.1998     -0.00000
     14       8.6832     -0.00000
     15       9.9692      0.00000
     16      10.9795      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9094      1.00000
      2      -5.9432      1.00000
      3      -4.5620      1.00000
      4      -2.6998      1.00000
      5      -0.2749      1.00000
      6       1.2041      1.00000
      7       2.1102      1.00000
      8       2.8733      1.00955
      9       3.7861     -0.00067
     10       5.4728     -0.00000
     11       5.7176     -0.00000
     12       7.7276     -0.00000
     13       8.1998     -0.00000
     14       8.6832     -0.00000
     15       9.9686      0.00000
     16      10.9444      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9094      1.00000
      2      -5.9432      1.00000
      3      -4.5620      1.00000
      4      -2.6998      1.00000
      5      -0.2749      1.00000
      6       1.2041      1.00000
      7       2.1102      1.00000
      8       2.8733      1.00955
      9       3.7861     -0.00067
     10       5.4728     -0.00000
     11       5.7176     -0.00000
     12       7.7276     -0.00000
     13       8.1998     -0.00000
     14       8.6832     -0.00000
     15       9.9685      0.00000
     16      10.9052      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6676      1.00000
      2      -3.6975      1.00000
      3      -2.3300      1.00000
      4      -1.9354      1.00000
      5      -1.0581      1.00000
      6      -0.5224      1.00000
      7       0.5911      1.00000
      8       2.1870      1.00000
      9       2.5932      1.00001
     10       4.6641     -0.00000
     11       4.8792     -0.00000
     12       7.1645     -0.00000
     13       7.6437     -0.00000
     14       9.7863      0.00000
     15       9.9911      0.00000
     16      10.5019      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6676      1.00000
      2      -3.6975      1.00000
      3      -2.3300      1.00000
      4      -1.9354      1.00000
      5      -1.0581      1.00000
      6      -0.5224      1.00000
      7       0.5911      1.00000
      8       2.1870      1.00000
      9       2.5932      1.00001
     10       4.6641     -0.00000
     11       4.8792     -0.00000
     12       7.1645     -0.00000
     13       7.6437     -0.00000
     14       9.7862      0.00000
     15       9.9920      0.00000
     16      10.5083      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6676      1.00000
      2      -3.6975      1.00000
      3      -2.3300      1.00000
      4      -1.9354      1.00000
      5      -1.0581      1.00000
      6      -0.5224      1.00000
      7       0.5911      1.00000
      8       2.1870      1.00000
      9       2.5932      1.00001
     10       4.6641     -0.00000
     11       4.8792     -0.00000
     12       7.1645     -0.00000
     13       7.6437     -0.00000
     14       9.7862      0.00000
     15       9.9897      0.00000
     16      10.5078      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1354      1.00000
      2      -9.1796      1.00000
      3      -7.8126      1.00000
      4      -5.9512      1.00000
      5      -3.4780      1.00000
      6      -0.7526      1.00000
      7       2.5130      1.00000
      8       5.3133     -0.00000
      9       5.9772     -0.00000
     10       8.4883     -0.00000
     11       8.5549     -0.00000
     12      10.9876      0.00000
     13      11.0264      0.00000
     14      11.5483      0.00000
     15      11.7039      0.00000
     16      12.6058      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1354      1.00000
      2      -9.1796      1.00000
      3      -7.8126      1.00000
      4      -5.9512      1.00000
      5      -3.4780      1.00000
      6      -0.7526      1.00000
      7       2.5130      1.00000
      8       5.3133     -0.00000
      9       5.9772     -0.00000
     10       8.4883     -0.00000
     11       8.5549     -0.00000
     12      10.9876      0.00000
     13      11.0265      0.00000
     14      11.5486      0.00000
     15      11.7057      0.00000
     16      12.5708      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1354      1.00000
      2      -9.1796      1.00000
      3      -7.8126      1.00000
      4      -5.9512      1.00000
      5      -3.4780      1.00000
      6      -0.7526      1.00000
      7       2.5130      1.00000
      8       5.3133     -0.00000
      9       5.9772     -0.00000
     10       8.4883     -0.00000
     11       8.5549     -0.00000
     12      10.9876      0.00000
     13      11.0265      0.00000
     14      11.5485      0.00000
     15      11.7083      0.00000
     16      12.5914      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1441      1.00000
      2      -8.1855      1.00000
      3      -6.8133      1.00000
      4      -4.9470      1.00000
      5      -2.4608      1.00000
      6       0.2372      1.00000
      7       3.4394     -0.00878
      8       6.0035     -0.00000
      9       6.7251     -0.00000
     10       7.2948     -0.00000
     11       7.9322     -0.00000
     12       8.9673      0.00000
     13       9.1726      0.00000
     14       9.5911      0.00000
     15       9.8156      0.00000
     16      10.2689      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1441      1.00000
      2      -8.1855      1.00000
      3      -6.8133      1.00000
      4      -4.9470      1.00000
      5      -2.4608      1.00000
      6       0.2372      1.00000
      7       3.4394     -0.00878
      8       6.0035     -0.00000
      9       6.7251     -0.00000
     10       7.2948     -0.00000
     11       7.9322     -0.00000
     12       8.9673      0.00000
     13       9.1726      0.00000
     14       9.5912      0.00000
     15       9.8156      0.00000
     16      10.2692      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1441      1.00000
      2      -8.1855      1.00000
      3      -6.8133      1.00000
      4      -4.9470      1.00000
      5      -2.4608      1.00000
      6       0.2372      1.00000
      7       3.4394     -0.00878
      8       6.0035     -0.00000
      9       6.7251     -0.00000
     10       7.2948     -0.00000
     11       7.9322     -0.00000
     12       8.9673      0.00000
     13       9.1726      0.00000
     14       9.5911      0.00000
     15       9.8156      0.00000
     16      10.2697      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1441      1.00000
      2      -8.1855      1.00000
      3      -6.8133      1.00000
      4      -4.9470      1.00000
      5      -2.4608      1.00000
      6       0.2372      1.00000
      7       3.4394     -0.00878
      8       6.0035     -0.00000
      9       6.7251     -0.00000
     10       7.2948     -0.00000
     11       7.9322     -0.00000
     12       8.9673      0.00000
     13       9.1726      0.00000
     14       9.5911      0.00000
     15       9.8156      0.00000
     16      10.2688      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1441      1.00000
      2      -8.1855      1.00000
      3      -6.8133      1.00000
      4      -4.9470      1.00000
      5      -2.4608      1.00000
      6       0.2372      1.00000
      7       3.4394     -0.00878
      8       6.0035     -0.00000
      9       6.7251     -0.00000
     10       7.2948     -0.00000
     11       7.9322     -0.00000
     12       8.9673      0.00000
     13       9.1726      0.00000
     14       9.5911      0.00000
     15       9.8156      0.00000
     16      10.2702      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1441      1.00000
      2      -8.1855      1.00000
      3      -6.8133      1.00000
      4      -4.9470      1.00000
      5      -2.4608      1.00000
      6       0.2372      1.00000
      7       3.4394     -0.00878
      8       6.0035     -0.00000
      9       6.7251     -0.00000
     10       7.2948     -0.00000
     11       7.9322     -0.00000
     12       8.9673      0.00000
     13       9.1726      0.00000
     14       9.5911      0.00000
     15       9.8156      0.00000
     16      10.2689      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6549      1.00000
      2      -6.6916      1.00000
      3      -5.3126      1.00000
      4      -3.4452      1.00000
      5      -0.9655      1.00000
      6       1.6259      1.00000
      7       3.1920      0.77664
      8       4.2357     -0.00000
      9       5.1395     -0.00000
     10       5.6185     -0.00000
     11       7.1666     -0.00000
     12       7.5043     -0.00000
     13       8.0412     -0.00000
     14       8.5020     -0.00000
     15       9.0424      0.00000
     16       9.6470      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6549      1.00000
      2      -6.6916      1.00000
      3      -5.3126      1.00000
      4      -3.4452      1.00000
      5      -0.9655      1.00000
      6       1.6259      1.00000
      7       3.1920      0.77664
      8       4.2357     -0.00000
      9       5.1395     -0.00000
     10       5.6185     -0.00000
     11       7.1666     -0.00000
     12       7.5043     -0.00000
     13       8.0412     -0.00000
     14       8.5020     -0.00000
     15       9.0424      0.00000
     16       9.6469      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6549      1.00000
      2      -6.6916      1.00000
      3      -5.3126      1.00000
      4      -3.4452      1.00000
      5      -0.9655      1.00000
      6       1.6259      1.00000
      7       3.1920      0.77664
      8       4.2357     -0.00000
      9       5.1395     -0.00000
     10       5.6185     -0.00000
     11       7.1666     -0.00000
     12       7.5043     -0.00000
     13       8.0412     -0.00000
     14       8.5020     -0.00000
     15       9.0424      0.00000
     16       9.6469      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6549      1.00000
      2      -6.6916      1.00000
      3      -5.3126      1.00000
      4      -3.4452      1.00000
      5      -0.9655      1.00000
      6       1.6259      1.00000
      7       3.1920      0.77664
      8       4.2357     -0.00000
      9       5.1395     -0.00000
     10       5.6185     -0.00000
     11       7.1666     -0.00000
     12       7.5043     -0.00000
     13       8.0412     -0.00000
     14       8.5020     -0.00000
     15       9.0424      0.00000
     16       9.6469      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6549      1.00000
      2      -6.6916      1.00000
      3      -5.3126      1.00000
      4      -3.4452      1.00000
      5      -0.9655      1.00000
      6       1.6259      1.00000
      7       3.1920      0.77664
      8       4.2357     -0.00000
      9       5.1395     -0.00000
     10       5.6185     -0.00000
     11       7.1666     -0.00000
     12       7.5043     -0.00000
     13       8.0412     -0.00000
     14       8.5020     -0.00000
     15       9.0424      0.00000
     16       9.6472      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6549      1.00000
      2      -6.6916      1.00000
      3      -5.3126      1.00000
      4      -3.4452      1.00000
      5      -0.9655      1.00000
      6       1.6259      1.00000
      7       3.1920      0.77664
      8       4.2357     -0.00000
      9       5.1395     -0.00000
     10       5.6185     -0.00000
     11       7.1666     -0.00000
     12       7.5043     -0.00000
     13       8.0412     -0.00000
     14       8.5020     -0.00000
     15       9.0424      0.00000
     16       9.6472      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6638      1.00000
      2      -4.6950      1.00000
      3      -3.3140      1.00000
      4      -1.4835      1.00000
      5      -0.2427      1.00000
      6       0.4826      1.00000
      7       1.3418      1.00000
      8       2.4255      1.00000
      9       3.7935     -0.00056
     10       4.1013     -0.00000
     11       6.2554     -0.00000
     12       6.7183     -0.00000
     13       7.7199     -0.00000
     14       8.4637     -0.00000
     15       8.9471      0.00000
     16       9.6517      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6638      1.00000
      2      -4.6950      1.00000
      3      -3.3140      1.00000
      4      -1.4835      1.00000
      5      -0.2427      1.00000
      6       0.4826      1.00000
      7       1.3418      1.00000
      8       2.4255      1.00000
      9       3.7935     -0.00056
     10       4.1013     -0.00000
     11       6.2554     -0.00000
     12       6.7183     -0.00000
     13       7.7199     -0.00000
     14       8.4613     -0.00000
     15       9.0119      0.00000
     16       9.7063      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6638      1.00000
      2      -4.6950      1.00000
      3      -3.3140      1.00000
      4      -1.4835      1.00000
      5      -0.2427      1.00000
      6       0.4826      1.00000
      7       1.3418      1.00000
      8       2.4255      1.00000
      9       3.7935     -0.00056
     10       4.1013     -0.00000
     11       6.2554     -0.00000
     12       6.7183     -0.00000
     13       7.7199     -0.00000
     14       8.4613     -0.00000
     15       8.9446      0.00000
     16       9.4030      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6638      1.00000
      2      -4.6950      1.00000
      3      -3.3140      1.00000
      4      -1.4835      1.00000
      5      -0.2427      1.00000
      6       0.4826      1.00000
      7       1.3418      1.00000
      8       2.4255      1.00000
      9       3.7935     -0.00056
     10       4.1013     -0.00000
     11       6.2554     -0.00000
     12       6.7183     -0.00000
     13       7.7199     -0.00000
     14       8.4617     -0.00000
     15       8.9446      0.00000
     16       9.5351      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6638      1.00000
      2      -4.6950      1.00000
      3      -3.3140      1.00000
      4      -1.4835      1.00000
      5      -0.2427      1.00000
      6       0.4826      1.00000
      7       1.3418      1.00000
      8       2.4255      1.00000
      9       3.7935     -0.00056
     10       4.1013     -0.00000
     11       6.2554     -0.00000
     12       6.7183     -0.00000
     13       7.7199     -0.00000
     14       8.4613     -0.00000
     15       8.9448      0.00000
     16       9.4258      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6638      1.00000
      2      -4.6950      1.00000
      3      -3.3140      1.00000
      4      -1.4835      1.00000
      5      -0.2427      1.00000
      6       0.4826      1.00000
      7       1.3418      1.00000
      8       2.4255      1.00000
      9       3.7935     -0.00056
     10       4.1013     -0.00000
     11       6.2554     -0.00000
     12       6.7183     -0.00000
     13       7.7199     -0.00000
     14       8.4613     -0.00000
     15       8.9446      0.00000
     16       9.3979      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1854      1.00000
      2      -3.1581      1.00000
      3      -2.2133      1.00000
      4      -2.2077      1.00000
      5      -1.0718      1.00000
      6      -0.6789      1.00000
      7       0.8311      1.00000
      8       1.5904      1.00000
      9       3.5909     -0.02103
     10       3.7431     -0.00176
     11       5.8319     -0.00000
     12       6.2213     -0.00000
     13       7.3864     -0.00000
     14       8.1875     -0.00000
     15       9.0171      0.00000
     16       9.3081      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1854      1.00000
      2      -3.1581      1.00000
      3      -2.2133      1.00000
      4      -2.2077      1.00000
      5      -1.0718      1.00000
      6      -0.6789      1.00000
      7       0.8311      1.00000
      8       1.5904      1.00000
      9       3.5909     -0.02103
     10       3.7431     -0.00176
     11       5.8319     -0.00000
     12       6.2213     -0.00000
     13       7.3864     -0.00000
     14       8.1875     -0.00000
     15       9.0171      0.00000
     16       9.3000      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1854      1.00000
      2      -3.1581      1.00000
      3      -2.2133      1.00000
      4      -2.2077      1.00000
      5      -1.0718      1.00000
      6      -0.6789      1.00000
      7       0.8311      1.00000
      8       1.5904      1.00000
      9       3.5909     -0.02103
     10       3.7431     -0.00176
     11       5.8319     -0.00000
     12       6.2213     -0.00000
     13       7.3864     -0.00000
     14       8.1875     -0.00000
     15       9.0171      0.00000
     16       9.3025      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9031      1.00000
      2      -6.9409      1.00000
      3      -5.5628      1.00000
      4      -3.6951      1.00000
      5      -1.2086      1.00000
      6       1.4363      1.00000
      7       4.3332     -0.00000
      8       5.4730     -0.00000
      9       5.8678     -0.00000
     10       6.5059     -0.00000
     11       6.8103     -0.00000
     12       7.3089     -0.00000
     13       7.7859     -0.00000
     14       7.8908     -0.00000
     15       8.0288     -0.00000
     16       9.4280      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9031      1.00000
      2      -6.9409      1.00000
      3      -5.5628      1.00000
      4      -3.6951      1.00000
      5      -1.2086      1.00000
      6       1.4363      1.00000
      7       4.3332     -0.00000
      8       5.4730     -0.00000
      9       5.8678     -0.00000
     10       6.5059     -0.00000
     11       6.8103     -0.00000
     12       7.3089     -0.00000
     13       7.7859     -0.00000
     14       7.8908     -0.00000
     15       8.0288     -0.00000
     16       9.4842      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9031      1.00000
      2      -6.9409      1.00000
      3      -5.5628      1.00000
      4      -3.6951      1.00000
      5      -1.2086      1.00000
      6       1.4363      1.00000
      7       4.3332     -0.00000
      8       5.4730     -0.00000
      9       5.8678     -0.00000
     10       6.5059     -0.00000
     11       6.8103     -0.00000
     12       7.3089     -0.00000
     13       7.7859     -0.00000
     14       7.8908     -0.00000
     15       8.0288     -0.00000
     16       9.4385      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1612      1.00000
      2      -5.1945      1.00000
      3      -3.8117      1.00000
      4      -1.9585      1.00000
      5       0.4394      1.00000
      6       1.9312      1.00000
      7       2.7879      1.00202
      8       3.5291     -0.03383
      9       4.4484     -0.00000
     10       4.6212     -0.00000
     11       5.5071     -0.00000
     12       6.0736     -0.00000
     13       6.6547     -0.00000
     14       7.1731     -0.00000
     15       8.4711     -0.00000
     16       8.8447      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1612      1.00000
      2      -5.1945      1.00000
      3      -3.8117      1.00000
      4      -1.9585      1.00000
      5       0.4394      1.00000
      6       1.9312      1.00000
      7       2.7879      1.00202
      8       3.5291     -0.03383
      9       4.4484     -0.00000
     10       4.6212     -0.00000
     11       5.5071     -0.00000
     12       6.0736     -0.00000
     13       6.6547     -0.00000
     14       7.1731     -0.00000
     15       8.4654     -0.00000
     16       8.8417      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1612      1.00000
      2      -5.1945      1.00000
      3      -3.8117      1.00000
      4      -1.9585      1.00000
      5       0.4394      1.00000
      6       1.9312      1.00000
      7       2.7879      1.00202
      8       3.5291     -0.03383
      9       4.4484     -0.00000
     10       4.6212     -0.00000
     11       5.5071     -0.00000
     12       6.0736     -0.00000
     13       6.6547     -0.00000
     14       7.1731     -0.00000
     15       8.4621     -0.00000
     16       8.8257      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1612      1.00000
      2      -5.1945      1.00000
      3      -3.8117      1.00000
      4      -1.9585      1.00000
      5       0.4394      1.00000
      6       1.9312      1.00000
      7       2.7879      1.00202
      8       3.5291     -0.03383
      9       4.4484     -0.00000
     10       4.6212     -0.00000
     11       5.5071     -0.00000
     12       6.0736     -0.00000
     13       6.6547     -0.00000
     14       7.1731     -0.00000
     15       8.4627     -0.00000
     16       8.8327      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1612      1.00000
      2      -5.1945      1.00000
      3      -3.8117      1.00000
      4      -1.9585      1.00000
      5       0.4394      1.00000
      6       1.9312      1.00000
      7       2.7879      1.00202
      8       3.5291     -0.03383
      9       4.4484     -0.00000
     10       4.6213     -0.00000
     11       5.5071     -0.00000
     12       6.0736     -0.00000
     13       6.6547     -0.00000
     14       7.1731     -0.00000
     15       8.4624     -0.00000
     16       8.8525      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1612      1.00000
      2      -5.1945      1.00000
      3      -3.8117      1.00000
      4      -1.9585      1.00000
      5       0.4394      1.00000
      6       1.9312      1.00000
      7       2.7879      1.00202
      8       3.5291     -0.03383
      9       4.4484     -0.00000
     10       4.6212     -0.00000
     11       5.5071     -0.00000
     12       6.0736     -0.00000
     13       6.6547     -0.00000
     14       7.1731     -0.00000
     15       8.5459     -0.00000
     16       9.0593      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9151      1.00000
      2      -2.9498      1.00000
      3      -1.5877      1.00000
      4      -1.1835      1.00000
      5      -0.3256      1.00000
      6       0.1950      1.00000
      7       1.3176      1.00000
      8       2.8122      1.00330
      9       3.1829      0.80824
     10       4.0991     -0.00000
     11       4.8351     -0.00000
     12       5.6177     -0.00000
     13       5.8974     -0.00000
     14       6.7911     -0.00000
     15       7.9227     -0.00000
     16       8.2992     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9151      1.00000
      2      -2.9498      1.00000
      3      -1.5877      1.00000
      4      -1.1835      1.00000
      5      -0.3256      1.00000
      6       0.1950      1.00000
      7       1.3176      1.00000
      8       2.8122      1.00330
      9       3.1828      0.80825
     10       4.0991     -0.00000
     11       4.8351     -0.00000
     12       5.6177     -0.00000
     13       5.8974     -0.00000
     14       6.7911     -0.00000
     15       7.9218     -0.00000
     16       8.3489     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9151      1.00000
      2      -2.9498      1.00000
      3      -1.5877      1.00000
      4      -1.1835      1.00000
      5      -0.3256      1.00000
      6       0.1950      1.00000
      7       1.3176      1.00000
      8       2.8122      1.00330
      9       3.1828      0.80827
     10       4.0991     -0.00000
     11       4.8351     -0.00000
     12       5.6177     -0.00000
     13       5.8974     -0.00000
     14       6.7911     -0.00000
     15       7.9216     -0.00000
     16       8.3834     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9151      1.00000
      2      -2.9498      1.00000
      3      -1.5877      1.00000
      4      -1.1835      1.00000
      5      -0.3256      1.00000
      6       0.1950      1.00000
      7       1.3176      1.00000
      8       2.8122      1.00330
      9       3.1829      0.80824
     10       4.0991     -0.00000
     11       4.8351     -0.00000
     12       5.6177     -0.00000
     13       5.8974     -0.00000
     14       6.7911     -0.00000
     15       7.9220     -0.00000
     16       8.3246     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9151      1.00000
      2      -2.9498      1.00000
      3      -1.5877      1.00000
      4      -1.1835      1.00000
      5      -0.3256      1.00000
      6       0.1950      1.00000
      7       1.3176      1.00000
      8       2.8122      1.00330
      9       3.1828      0.80826
     10       4.0991     -0.00000
     11       4.8351     -0.00000
     12       5.6177     -0.00000
     13       5.8974     -0.00000
     14       6.7911     -0.00000
     15       7.9223     -0.00000
     16       8.2834     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9151      1.00000
      2      -2.9498      1.00000
      3      -1.5877      1.00000
      4      -1.1835      1.00000
      5      -0.3256      1.00000
      6       0.1950      1.00000
      7       1.3176      1.00000
      8       2.8122      1.00330
      9       3.1828      0.80826
     10       4.0991     -0.00000
     11       4.8351     -0.00000
     12       5.6177     -0.00000
     13       5.8974     -0.00000
     14       6.7911     -0.00000
     15       7.9223     -0.00000
     16       8.4068     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1629      1.00000
      2      -3.1977      1.00000
      3      -1.8238      1.00000
      4      -0.0518      1.00000
      5       1.2298      1.00000
      6       1.2388      1.00000
      7       1.7693      1.00000
      8       2.1875      1.00000
      9       2.9281      1.01995
     10       3.4489     -0.01646
     11       4.2105     -0.00000
     12       5.3061     -0.00000
     13       5.3630     -0.00000
     14       6.0261     -0.00000
     15       7.8729     -0.00000
     16       7.9402     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1629      1.00000
      2      -3.1977      1.00000
      3      -1.8238      1.00000
      4      -0.0518      1.00000
      5       1.2298      1.00000
      6       1.2388      1.00000
      7       1.7693      1.00000
      8       2.1875      1.00000
      9       2.9281      1.01995
     10       3.4489     -0.01646
     11       4.2105     -0.00000
     12       5.3061     -0.00000
     13       5.3630     -0.00000
     14       6.0261     -0.00000
     15       7.8706     -0.00000
     16       7.9200     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1629      1.00000
      2      -3.1977      1.00000
      3      -1.8238      1.00000
      4      -0.0518      1.00000
      5       1.2298      1.00000
      6       1.2388      1.00000
      7       1.7693      1.00000
      8       2.1875      1.00000
      9       2.9281      1.01995
     10       3.4489     -0.01646
     11       4.2105     -0.00000
     12       5.3061     -0.00000
     13       5.3630     -0.00000
     14       6.0261     -0.00000
     15       7.8772     -0.00000
     16       7.9201     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6850      1.00000
      2      -1.6546      1.00000
      3      -0.7469      1.00000
      4      -0.7114      1.00000
      5       0.3785      1.00000
      6       0.7461      1.00000
      7       1.0297      1.00000
      8       1.7887      1.00000
      9       2.3300      1.00000
     10       2.5944      1.00001
     11       3.9169     -0.00002
     12       5.2047     -0.00000
     13       5.4362     -0.00000
     14       5.6127     -0.00000
     15       7.3057     -0.00000
     16       7.6346     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6850      1.00000
      2      -1.6546      1.00000
      3      -0.7469      1.00000
      4      -0.7114      1.00000
      5       0.3785      1.00000
      6       0.7461      1.00000
      7       1.0297      1.00000
      8       1.7887      1.00000
      9       2.3300      1.00000
     10       2.5944      1.00001
     11       3.9169     -0.00002
     12       5.2046     -0.00000
     13       5.4362     -0.00000
     14       5.6127     -0.00000
     15       7.3064     -0.00000
     16       7.6767     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6850      1.00000
      2      -1.6546      1.00000
      3      -0.7469      1.00000
      4      -0.7114      1.00000
      5       0.3785      1.00000
      6       0.7461      1.00000
      7       1.0297      1.00000
      8       1.7887      1.00000
      9       2.3300      1.00000
     10       2.5944      1.00001
     11       3.9169     -0.00002
     12       5.2046     -0.00000
     13       5.4362     -0.00000
     14       5.6127     -0.00000
     15       7.3057     -0.00000
     16       7.6526     -0.00000
 Fermi energy:         3.2619359409

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8785      1.00000
      2      -9.9247      1.00000
      3      -8.5615      1.00000
      4      -6.7050      1.00000
      5      -4.2466      1.00000
      6      -1.5035      1.00000
      7       1.7628      1.00000
      8       4.6700     -0.00000
      9       5.3575     -0.00000
     10       7.9094     -0.00000
     11       8.0053     -0.00000
     12      11.8876      0.00000
     13      12.2054      0.00000
     14      16.0704      0.00000
     15      16.0962      0.00000
     16      16.2691      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6309      1.00000
      2      -9.6764      1.00000
      3      -8.3119      1.00000
      4      -6.4536      1.00000
      5      -3.9899      1.00000
      6      -1.2527      1.00000
      7       2.0171      1.00000
      8       4.8880     -0.00000
      9       5.5652     -0.00000
     10       8.1089     -0.00000
     11       8.2009     -0.00000
     12      12.0253      0.00000
     13      12.3044      0.00000
     14      12.8334      0.00000
     15      13.6155      0.00000
     16      14.2491      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6309      1.00000
      2      -9.6764      1.00000
      3      -8.3119      1.00000
      4      -6.4536      1.00000
      5      -3.9899      1.00000
      6      -1.2527      1.00000
      7       2.0171      1.00000
      8       4.8880     -0.00000
      9       5.5652     -0.00000
     10       8.1089     -0.00000
     11       8.2009     -0.00000
     12      12.0253      0.00000
     13      12.3044      0.00000
     14      12.8334      0.00000
     15      13.6155      0.00000
     16      14.1942      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6309      1.00000
      2      -9.6764      1.00000
      3      -8.3119      1.00000
      4      -6.4536      1.00000
      5      -3.9899      1.00000
      6      -1.2527      1.00000
      7       2.0171      1.00000
      8       4.8880     -0.00000
      9       5.5652     -0.00000
     10       8.1089     -0.00000
     11       8.2009     -0.00000
     12      12.0253      0.00000
     13      12.3044      0.00000
     14      12.8334      0.00000
     15      13.6155      0.00000
     16      14.2116      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8877      1.00000
      2      -8.9312      1.00000
      3      -7.5629      1.00000
      4      -5.7000      1.00000
      5      -3.2227      1.00000
      6      -0.5038      1.00000
      7       2.7528      1.00093
      8       5.5129     -0.00000
      9       6.1790     -0.00000
     10       8.3900     -0.00000
     11       8.7458      0.00000
     12       9.2831      0.00000
     13       9.7433      0.00000
     14      10.8188      0.00000
     15      12.2844      0.00000
     16      12.6453      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8877      1.00000
      2      -8.9312      1.00000
      3      -7.5629      1.00000
      4      -5.7000      1.00000
      5      -3.2227      1.00000
      6      -0.5038      1.00000
      7       2.7528      1.00093
      8       5.5129     -0.00000
      9       6.1790     -0.00000
     10       8.3900     -0.00000
     11       8.7458      0.00000
     12       9.2831      0.00000
     13       9.7433      0.00000
     14      10.8188      0.00000
     15      12.2821      0.00000
     16      12.6285      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8877      1.00000
      2      -8.9312      1.00000
      3      -7.5629      1.00000
      4      -5.7000      1.00000
      5      -3.2227      1.00000
      6      -0.5038      1.00000
      7       2.7528      1.00093
      8       5.5129     -0.00000
      9       6.1790     -0.00000
     10       8.3900     -0.00000
     11       8.7458      0.00000
     12       9.2831      0.00000
     13       9.7433      0.00000
     14      10.8188      0.00000
     15      12.2820      0.00000
     16      12.6280      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6481      1.00000
      2      -7.6878      1.00000
      3      -6.3133      1.00000
      4      -4.4454      1.00000
      5      -1.9568      1.00000
      6       0.7188      1.00000
      7       3.7582     -0.00127
      8       5.0268     -0.00000
      9       5.9823     -0.00000
     10       6.7153     -0.00000
     11       7.1848     -0.00000
     12       7.3368     -0.00000
     13       8.8090      0.00000
     14       9.7201      0.00000
     15       9.9658      0.00000
     16      10.8743      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6481      1.00000
      2      -7.6878      1.00000
      3      -6.3133      1.00000
      4      -4.4454      1.00000
      5      -1.9568      1.00000
      6       0.7188      1.00000
      7       3.7582     -0.00127
      8       5.0268     -0.00000
      9       5.9823     -0.00000
     10       6.7153     -0.00000
     11       7.1848     -0.00000
     12       7.3368     -0.00000
     13       8.8090      0.00000
     14       9.7201      0.00000
     15       9.9658      0.00000
     16      10.8742      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6481      1.00000
      2      -7.6878      1.00000
      3      -6.3133      1.00000
      4      -4.4454      1.00000
      5      -1.9568      1.00000
      6       0.7188      1.00000
      7       3.7582     -0.00127
      8       5.0268     -0.00000
      9       5.9823     -0.00000
     10       6.7153     -0.00000
     11       7.1848     -0.00000
     12       7.3368     -0.00000
     13       8.8090      0.00000
     14       9.7201      0.00000
     15       9.9658      0.00000
     16      10.8742      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9094      1.00000
      2      -5.9432      1.00000
      3      -4.5620      1.00000
      4      -2.6998      1.00000
      5      -0.2749      1.00000
      6       1.2041      1.00000
      7       2.1102      1.00000
      8       2.8733      1.00955
      9       3.7861     -0.00067
     10       5.4728     -0.00000
     11       5.7176     -0.00000
     12       7.7276     -0.00000
     13       8.1998     -0.00000
     14       8.6832     -0.00000
     15       9.9685      0.00000
     16      10.9024      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9094      1.00000
      2      -5.9432      1.00000
      3      -4.5620      1.00000
      4      -2.6998      1.00000
      5      -0.2749      1.00000
      6       1.2041      1.00000
      7       2.1102      1.00000
      8       2.8733      1.00955
      9       3.7861     -0.00067
     10       5.4728     -0.00000
     11       5.7176     -0.00000
     12       7.7276     -0.00000
     13       8.1998     -0.00000
     14       8.6832     -0.00000
     15       9.9685      0.00000
     16      10.9156      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9094      1.00000
      2      -5.9432      1.00000
      3      -4.5620      1.00000
      4      -2.6998      1.00000
      5      -0.2749      1.00000
      6       1.2041      1.00000
      7       2.1102      1.00000
      8       2.8733      1.00955
      9       3.7861     -0.00067
     10       5.4728     -0.00000
     11       5.7176     -0.00000
     12       7.7276     -0.00000
     13       8.1998     -0.00000
     14       8.6832     -0.00000
     15       9.9685      0.00000
     16      10.9418      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6676      1.00000
      2      -3.6975      1.00000
      3      -2.3300      1.00000
      4      -1.9354      1.00000
      5      -1.0581      1.00000
      6      -0.5224      1.00000
      7       0.5911      1.00000
      8       2.1870      1.00000
      9       2.5932      1.00001
     10       4.6641     -0.00000
     11       4.8792     -0.00000
     12       7.1645     -0.00000
     13       7.6437     -0.00000
     14       9.7862      0.00000
     15       9.9926      0.00000
     16      10.5022      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6676      1.00000
      2      -3.6975      1.00000
      3      -2.3300      1.00000
      4      -1.9354      1.00000
      5      -1.0581      1.00000
      6      -0.5224      1.00000
      7       0.5911      1.00000
      8       2.1870      1.00000
      9       2.5932      1.00001
     10       4.6641     -0.00000
     11       4.8792     -0.00000
     12       7.1645     -0.00000
     13       7.6437     -0.00000
     14       9.7888      0.00000
     15       9.9955      0.00000
     16      10.4562      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6676      1.00000
      2      -3.6975      1.00000
      3      -2.3300      1.00000
      4      -1.9354      1.00000
      5      -1.0581      1.00000
      6      -0.5224      1.00000
      7       0.5911      1.00000
      8       2.1870      1.00000
      9       2.5932      1.00001
     10       4.6641     -0.00000
     11       4.8792     -0.00000
     12       7.1645     -0.00000
     13       7.6437     -0.00000
     14       9.7863      0.00000
     15       9.9905      0.00000
     16      10.5043      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1354      1.00000
      2      -9.1796      1.00000
      3      -7.8126      1.00000
      4      -5.9512      1.00000
      5      -3.4780      1.00000
      6      -0.7526      1.00000
      7       2.5130      1.00000
      8       5.3133     -0.00000
      9       5.9772     -0.00000
     10       8.4883     -0.00000
     11       8.5549     -0.00000
     12      10.9876      0.00000
     13      11.0265      0.00000
     14      11.5486      0.00000
     15      11.7060      0.00000
     16      12.5715      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1354      1.00000
      2      -9.1796      1.00000
      3      -7.8126      1.00000
      4      -5.9512      1.00000
      5      -3.4780      1.00000
      6      -0.7526      1.00000
      7       2.5130      1.00000
      8       5.3133     -0.00000
      9       5.9772     -0.00000
     10       8.4883     -0.00000
     11       8.5549     -0.00000
     12      10.9876      0.00000
     13      11.0264      0.00000
     14      11.5488      0.00000
     15      11.7039      0.00000
     16      12.5810      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1354      1.00000
      2      -9.1796      1.00000
      3      -7.8126      1.00000
      4      -5.9512      1.00000
      5      -3.4780      1.00000
      6      -0.7526      1.00000
      7       2.5130      1.00000
      8       5.3133     -0.00000
      9       5.9772     -0.00000
     10       8.4883     -0.00000
     11       8.5549     -0.00000
     12      10.9876      0.00000
     13      11.0264      0.00000
     14      11.5484      0.00000
     15      11.7054      0.00000
     16      12.5558      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1441      1.00000
      2      -8.1855      1.00000
      3      -6.8133      1.00000
      4      -4.9471      1.00000
      5      -2.4608      1.00000
      6       0.2372      1.00000
      7       3.4394     -0.00879
      8       6.0035     -0.00000
      9       6.7251     -0.00000
     10       7.2948     -0.00000
     11       7.9322     -0.00000
     12       8.9673      0.00000
     13       9.1726      0.00000
     14       9.5911      0.00000
     15       9.8156      0.00000
     16      10.2753      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1441      1.00000
      2      -8.1855      1.00000
      3      -6.8133      1.00000
      4      -4.9471      1.00000
      5      -2.4608      1.00000
      6       0.2372      1.00000
      7       3.4394     -0.00879
      8       6.0035     -0.00000
      9       6.7251     -0.00000
     10       7.2948     -0.00000
     11       7.9322     -0.00000
     12       8.9673      0.00000
     13       9.1726      0.00000
     14       9.5911      0.00000
     15       9.8156      0.00000
     16      10.2740      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1441      1.00000
      2      -8.1855      1.00000
      3      -6.8133      1.00000
      4      -4.9471      1.00000
      5      -2.4608      1.00000
      6       0.2372      1.00000
      7       3.4394     -0.00879
      8       6.0035     -0.00000
      9       6.7251     -0.00000
     10       7.2948     -0.00000
     11       7.9322     -0.00000
     12       8.9673      0.00000
     13       9.1726      0.00000
     14       9.5911      0.00000
     15       9.8156      0.00000
     16      10.2701      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1441      1.00000
      2      -8.1855      1.00000
      3      -6.8133      1.00000
      4      -4.9471      1.00000
      5      -2.4608      1.00000
      6       0.2372      1.00000
      7       3.4394     -0.00879
      8       6.0035     -0.00000
      9       6.7251     -0.00000
     10       7.2948     -0.00000
     11       7.9322     -0.00000
     12       8.9673      0.00000
     13       9.1726      0.00000
     14       9.5911      0.00000
     15       9.8156      0.00000
     16      10.2692      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1441      1.00000
      2      -8.1855      1.00000
      3      -6.8133      1.00000
      4      -4.9471      1.00000
      5      -2.4608      1.00000
      6       0.2372      1.00000
      7       3.4394     -0.00879
      8       6.0035     -0.00000
      9       6.7251     -0.00000
     10       7.2948     -0.00000
     11       7.9322     -0.00000
     12       8.9673      0.00000
     13       9.1726      0.00000
     14       9.5911      0.00000
     15       9.8156      0.00000
     16      10.2688      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1441      1.00000
      2      -8.1855      1.00000
      3      -6.8133      1.00000
      4      -4.9471      1.00000
      5      -2.4608      1.00000
      6       0.2372      1.00000
      7       3.4394     -0.00879
      8       6.0035     -0.00000
      9       6.7251     -0.00000
     10       7.2948     -0.00000
     11       7.9322     -0.00000
     12       8.9673      0.00000
     13       9.1726      0.00000
     14       9.5911      0.00000
     15       9.8156      0.00000
     16      10.2691      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6549      1.00000
      2      -6.6916      1.00000
      3      -5.3126      1.00000
      4      -3.4452      1.00000
      5      -0.9655      1.00000
      6       1.6259      1.00000
      7       3.1920      0.77665
      8       4.2357     -0.00000
      9       5.1395     -0.00000
     10       5.6185     -0.00000
     11       7.1666     -0.00000
     12       7.5043     -0.00000
     13       8.0412     -0.00000
     14       8.5020     -0.00000
     15       9.0424      0.00000
     16       9.6469      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6549      1.00000
      2      -6.6916      1.00000
      3      -5.3126      1.00000
      4      -3.4452      1.00000
      5      -0.9655      1.00000
      6       1.6259      1.00000
      7       3.1920      0.77664
      8       4.2357     -0.00000
      9       5.1395     -0.00000
     10       5.6185     -0.00000
     11       7.1666     -0.00000
     12       7.5043     -0.00000
     13       8.0412     -0.00000
     14       8.5020     -0.00000
     15       9.0424      0.00000
     16       9.6494      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6549      1.00000
      2      -6.6916      1.00000
      3      -5.3126      1.00000
      4      -3.4452      1.00000
      5      -0.9655      1.00000
      6       1.6259      1.00000
      7       3.1920      0.77664
      8       4.2357     -0.00000
      9       5.1395     -0.00000
     10       5.6185     -0.00000
     11       7.1666     -0.00000
     12       7.5043     -0.00000
     13       8.0412     -0.00000
     14       8.5020     -0.00000
     15       9.0424      0.00000
     16       9.6469      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6549      1.00000
      2      -6.6916      1.00000
      3      -5.3126      1.00000
      4      -3.4452      1.00000
      5      -0.9655      1.00000
      6       1.6259      1.00000
      7       3.1920      0.77664
      8       4.2357     -0.00000
      9       5.1395     -0.00000
     10       5.6185     -0.00000
     11       7.1666     -0.00000
     12       7.5043     -0.00000
     13       8.0412     -0.00000
     14       8.5020     -0.00000
     15       9.0424      0.00000
     16       9.6473      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6549      1.00000
      2      -6.6916      1.00000
      3      -5.3126      1.00000
      4      -3.4452      1.00000
      5      -0.9655      1.00000
      6       1.6259      1.00000
      7       3.1920      0.77664
      8       4.2357     -0.00000
      9       5.1395     -0.00000
     10       5.6185     -0.00000
     11       7.1666     -0.00000
     12       7.5043     -0.00000
     13       8.0412     -0.00000
     14       8.5020     -0.00000
     15       9.0424      0.00000
     16       9.6469      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6549      1.00000
      2      -6.6916      1.00000
      3      -5.3126      1.00000
      4      -3.4452      1.00000
      5      -0.9655      1.00000
      6       1.6259      1.00000
      7       3.1920      0.77664
      8       4.2357     -0.00000
      9       5.1395     -0.00000
     10       5.6185     -0.00000
     11       7.1666     -0.00000
     12       7.5043     -0.00000
     13       8.0412     -0.00000
     14       8.5020     -0.00000
     15       9.0424      0.00000
     16       9.6474      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6638      1.00000
      2      -4.6950      1.00000
      3      -3.3140      1.00000
      4      -1.4835      1.00000
      5      -0.2427      1.00000
      6       0.4826      1.00000
      7       1.3418      1.00000
      8       2.4255      1.00000
      9       3.7935     -0.00056
     10       4.1013     -0.00000
     11       6.2554     -0.00000
     12       6.7183     -0.00000
     13       7.7199     -0.00000
     14       8.4613     -0.00000
     15       8.9449      0.00000
     16       9.4376      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6638      1.00000
      2      -4.6950      1.00000
      3      -3.3140      1.00000
      4      -1.4835      1.00000
      5      -0.2427      1.00000
      6       0.4826      1.00000
      7       1.3418      1.00000
      8       2.4255      1.00000
      9       3.7935     -0.00056
     10       4.1013     -0.00000
     11       6.2554     -0.00000
     12       6.7183     -0.00000
     13       7.7199     -0.00000
     14       8.4615     -0.00000
     15       8.9467      0.00000
     16       9.6728      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6638      1.00000
      2      -4.6950      1.00000
      3      -3.3140      1.00000
      4      -1.4835      1.00000
      5      -0.2427      1.00000
      6       0.4826      1.00000
      7       1.3418      1.00000
      8       2.4255      1.00000
      9       3.7935     -0.00056
     10       4.1013     -0.00000
     11       6.2554     -0.00000
     12       6.7183     -0.00000
     13       7.7199     -0.00000
     14       8.4613     -0.00000
     15       8.9446      0.00000
     16       9.4013      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6638      1.00000
      2      -4.6950      1.00000
      3      -3.3140      1.00000
      4      -1.4835      1.00000
      5      -0.2427      1.00000
      6       0.4826      1.00000
      7       1.3418      1.00000
      8       2.4255      1.00000
      9       3.7935     -0.00056
     10       4.1013     -0.00000
     11       6.2554     -0.00000
     12       6.7183     -0.00000
     13       7.7199     -0.00000
     14       8.4613     -0.00000
     15       8.9447      0.00000
     16       9.3983      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6638      1.00000
      2      -4.6950      1.00000
      3      -3.3140      1.00000
      4      -1.4835      1.00000
      5      -0.2427      1.00000
      6       0.4826      1.00000
      7       1.3418      1.00000
      8       2.4255      1.00000
      9       3.7935     -0.00056
     10       4.1013     -0.00000
     11       6.2554     -0.00000
     12       6.7183     -0.00000
     13       7.7199     -0.00000
     14       8.4613     -0.00000
     15       8.9447      0.00000
     16       9.4343      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6638      1.00000
      2      -4.6950      1.00000
      3      -3.3140      1.00000
      4      -1.4835      1.00000
      5      -0.2427      1.00000
      6       0.4826      1.00000
      7       1.3418      1.00000
      8       2.4255      1.00000
      9       3.7935     -0.00056
     10       4.1013     -0.00000
     11       6.2554     -0.00000
     12       6.7183     -0.00000
     13       7.7199     -0.00000
     14       8.4613     -0.00000
     15       8.9447      0.00000
     16       9.6437      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1854      1.00000
      2      -3.1581      1.00000
      3      -2.2133      1.00000
      4      -2.2077      1.00000
      5      -1.0718      1.00000
      6      -0.6789      1.00000
      7       0.8311      1.00000
      8       1.5904      1.00000
      9       3.5909     -0.02103
     10       3.7431     -0.00176
     11       5.8319     -0.00000
     12       6.2213     -0.00000
     13       7.3864     -0.00000
     14       8.1875     -0.00000
     15       9.0171      0.00000
     16       9.3008      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1854      1.00000
      2      -3.1581      1.00000
      3      -2.2133      1.00000
      4      -2.2077      1.00000
      5      -1.0718      1.00000
      6      -0.6789      1.00000
      7       0.8311      1.00000
      8       1.5904      1.00000
      9       3.5909     -0.02103
     10       3.7431     -0.00176
     11       5.8319     -0.00000
     12       6.2213     -0.00000
     13       7.3864     -0.00000
     14       8.1875     -0.00000
     15       9.0170      0.00000
     16       9.3005      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1854      1.00000
      2      -3.1581      1.00000
      3      -2.2133      1.00000
      4      -2.2077      1.00000
      5      -1.0718      1.00000
      6      -0.6789      1.00000
      7       0.8311      1.00000
      8       1.5904      1.00000
      9       3.5909     -0.02103
     10       3.7431     -0.00176
     11       5.8319     -0.00000
     12       6.2213     -0.00000
     13       7.3864     -0.00000
     14       8.1875     -0.00000
     15       9.0170      0.00000
     16       9.2997      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9031      1.00000
      2      -6.9409      1.00000
      3      -5.5629      1.00000
      4      -3.6951      1.00000
      5      -1.2086      1.00000
      6       1.4363      1.00000
      7       4.3332     -0.00000
      8       5.4730     -0.00000
      9       5.8678     -0.00000
     10       6.5059     -0.00000
     11       6.8103     -0.00000
     12       7.3089     -0.00000
     13       7.7859     -0.00000
     14       7.8908     -0.00000
     15       8.0288     -0.00000
     16       9.6507      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9031      1.00000
      2      -6.9409      1.00000
      3      -5.5629      1.00000
      4      -3.6951      1.00000
      5      -1.2086      1.00000
      6       1.4363      1.00000
      7       4.3332     -0.00000
      8       5.4730     -0.00000
      9       5.8678     -0.00000
     10       6.5059     -0.00000
     11       6.8103     -0.00000
     12       7.3089     -0.00000
     13       7.7859     -0.00000
     14       7.8908     -0.00000
     15       8.0288     -0.00000
     16       9.6334      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9031      1.00000
      2      -6.9409      1.00000
      3      -5.5629      1.00000
      4      -3.6951      1.00000
      5      -1.2086      1.00000
      6       1.4363      1.00000
      7       4.3332     -0.00000
      8       5.4730     -0.00000
      9       5.8678     -0.00000
     10       6.5059     -0.00000
     11       6.8103     -0.00000
     12       7.3089     -0.00000
     13       7.7859     -0.00000
     14       7.8908     -0.00000
     15       8.0288     -0.00000
     16       9.4440      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1612      1.00000
      2      -5.1945      1.00000
      3      -3.8117      1.00000
      4      -1.9585      1.00000
      5       0.4394      1.00000
      6       1.9312      1.00000
      7       2.7879      1.00202
      8       3.5291     -0.03383
      9       4.4484     -0.00000
     10       4.6212     -0.00000
     11       5.5071     -0.00000
     12       6.0736     -0.00000
     13       6.6547     -0.00000
     14       7.1731     -0.00000
     15       8.4611     -0.00000
     16       8.8331      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1612      1.00000
      2      -5.1945      1.00000
      3      -3.8117      1.00000
      4      -1.9585      1.00000
      5       0.4394      1.00000
      6       1.9312      1.00000
      7       2.7879      1.00202
      8       3.5291     -0.03383
      9       4.4484     -0.00000
     10       4.6212     -0.00000
     11       5.5071     -0.00000
     12       6.0736     -0.00000
     13       6.6547     -0.00000
     14       7.1731     -0.00000
     15       8.5034     -0.00000
     16       8.9825      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1612      1.00000
      2      -5.1945      1.00000
      3      -3.8117      1.00000
      4      -1.9585      1.00000
      5       0.4394      1.00000
      6       1.9312      1.00000
      7       2.7879      1.00202
      8       3.5291     -0.03383
      9       4.4484     -0.00000
     10       4.6212     -0.00000
     11       5.5071     -0.00000
     12       6.0736     -0.00000
     13       6.6547     -0.00000
     14       7.1731     -0.00000
     15       8.4774     -0.00000
     16       8.8714      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1612      1.00000
      2      -5.1945      1.00000
      3      -3.8117      1.00000
      4      -1.9585      1.00000
      5       0.4394      1.00000
      6       1.9312      1.00000
      7       2.7879      1.00202
      8       3.5291     -0.03383
      9       4.4484     -0.00000
     10       4.6212     -0.00000
     11       5.5071     -0.00000
     12       6.0736     -0.00000
     13       6.6547     -0.00000
     14       7.1731     -0.00000
     15       8.4612     -0.00000
     16       8.8292      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1612      1.00000
      2      -5.1945      1.00000
      3      -3.8117      1.00000
      4      -1.9585      1.00000
      5       0.4394      1.00000
      6       1.9312      1.00000
      7       2.7879      1.00202
      8       3.5291     -0.03383
      9       4.4484     -0.00000
     10       4.6212     -0.00000
     11       5.5071     -0.00000
     12       6.0736     -0.00000
     13       6.6547     -0.00000
     14       7.1731     -0.00000
     15       8.4636     -0.00000
     16       8.9846      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1612      1.00000
      2      -5.1945      1.00000
      3      -3.8117      1.00000
      4      -1.9585      1.00000
      5       0.4394      1.00000
      6       1.9312      1.00000
      7       2.7879      1.00202
      8       3.5291     -0.03383
      9       4.4484     -0.00000
     10       4.6212     -0.00000
     11       5.5071     -0.00000
     12       6.0736     -0.00000
     13       6.6547     -0.00000
     14       7.1731     -0.00000
     15       8.4946     -0.00000
     16       8.8658      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9151      1.00000
      2      -2.9498      1.00000
      3      -1.5877      1.00000
      4      -1.1835      1.00000
      5      -0.3256      1.00000
      6       0.1950      1.00000
      7       1.3176      1.00000
      8       2.8122      1.00330
      9       3.1828      0.80827
     10       4.0991     -0.00000
     11       4.8351     -0.00000
     12       5.6177     -0.00000
     13       5.8974     -0.00000
     14       6.7911     -0.00000
     15       7.9215     -0.00000
     16       8.2892     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9151      1.00000
      2      -2.9498      1.00000
      3      -1.5877      1.00000
      4      -1.1835      1.00000
      5      -0.3256      1.00000
      6       0.1950      1.00000
      7       1.3176      1.00000
      8       2.8122      1.00330
      9       3.1828      0.80828
     10       4.0991     -0.00000
     11       4.8351     -0.00000
     12       5.6177     -0.00000
     13       5.8974     -0.00000
     14       6.7911     -0.00000
     15       7.9214     -0.00000
     16       8.3332     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9151      1.00000
      2      -2.9498      1.00000
      3      -1.5877      1.00000
      4      -1.1835      1.00000
      5      -0.3256      1.00000
      6       0.1950      1.00000
      7       1.3176      1.00000
      8       2.8122      1.00330
      9       3.1828      0.80825
     10       4.0991     -0.00000
     11       4.8351     -0.00000
     12       5.6177     -0.00000
     13       5.8974     -0.00000
     14       6.7911     -0.00000
     15       7.9214     -0.00000
     16       8.2968     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9151      1.00000
      2      -2.9498      1.00000
      3      -1.5877      1.00000
      4      -1.1835      1.00000
      5      -0.3256      1.00000
      6       0.1950      1.00000
      7       1.3176      1.00000
      8       2.8122      1.00330
      9       3.1828      0.80827
     10       4.0991     -0.00000
     11       4.8351     -0.00000
     12       5.6177     -0.00000
     13       5.8974     -0.00000
     14       6.7911     -0.00000
     15       7.9217     -0.00000
     16       8.4076     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9151      1.00000
      2      -2.9498      1.00000
      3      -1.5877      1.00000
      4      -1.1835      1.00000
      5      -0.3256      1.00000
      6       0.1950      1.00000
      7       1.3176      1.00000
      8       2.8122      1.00330
      9       3.1828      0.80825
     10       4.0991     -0.00000
     11       4.8351     -0.00000
     12       5.6177     -0.00000
     13       5.8974     -0.00000
     14       6.7911     -0.00000
     15       7.9216     -0.00000
     16       8.3478     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9151      1.00000
      2      -2.9498      1.00000
      3      -1.5877      1.00000
      4      -1.1835      1.00000
      5      -0.3256      1.00000
      6       0.1950      1.00000
      7       1.3176      1.00000
      8       2.8122      1.00330
      9       3.1828      0.80828
     10       4.0991     -0.00000
     11       4.8351     -0.00000
     12       5.6177     -0.00000
     13       5.8974     -0.00000
     14       6.7911     -0.00000
     15       7.9249     -0.00000
     16       8.3575     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1629      1.00000
      2      -3.1977      1.00000
      3      -1.8238      1.00000
      4      -0.0518      1.00000
      5       1.2298      1.00000
      6       1.2388      1.00000
      7       1.7693      1.00000
      8       2.1875      1.00000
      9       2.9281      1.01995
     10       3.4489     -0.01646
     11       4.2105     -0.00000
     12       5.3061     -0.00000
     13       5.3629     -0.00000
     14       6.0261     -0.00000
     15       7.8737     -0.00000
     16       7.9311     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1629      1.00000
      2      -3.1977      1.00000
      3      -1.8238      1.00000
      4      -0.0518      1.00000
      5       1.2298      1.00000
      6       1.2388      1.00000
      7       1.7693      1.00000
      8       2.1875      1.00000
      9       2.9281      1.01995
     10       3.4489     -0.01646
     11       4.2105     -0.00000
     12       5.3061     -0.00000
     13       5.3630     -0.00000
     14       6.0261     -0.00000
     15       7.8635     -0.00000
     16       7.9212     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1629      1.00000
      2      -3.1977      1.00000
      3      -1.8238      1.00000
      4      -0.0518      1.00000
      5       1.2298      1.00000
      6       1.2388      1.00000
      7       1.7693      1.00000
      8       2.1875      1.00000
      9       2.9281      1.01995
     10       3.4489     -0.01646
     11       4.2105     -0.00000
     12       5.3061     -0.00000
     13       5.3630     -0.00000
     14       6.0261     -0.00000
     15       7.8726     -0.00000
     16       7.9207     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6850      1.00000
      2      -1.6546      1.00000
      3      -0.7469      1.00000
      4      -0.7114      1.00000
      5       0.3785      1.00000
      6       0.7461      1.00000
      7       1.0297      1.00000
      8       1.7887      1.00000
      9       2.3300      1.00000
     10       2.5944      1.00001
     11       3.9169     -0.00002
     12       5.2046     -0.00000
     13       5.4362     -0.00000
     14       5.6127     -0.00000
     15       7.3061     -0.00000
     16       7.6590     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6850      1.00000
      2      -1.6546      1.00000
      3      -0.7469      1.00000
      4      -0.7114      1.00000
      5       0.3785      1.00000
      6       0.7461      1.00000
      7       1.0297      1.00000
      8       1.7887      1.00000
      9       2.3300      1.00000
     10       2.5944      1.00001
     11       3.9169     -0.00002
     12       5.2046     -0.00000
     13       5.4362     -0.00000
     14       5.6127     -0.00000
     15       7.3060     -0.00000
     16       7.6350     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6850      1.00000
      2      -1.6546      1.00000
      3      -0.7469      1.00000
      4      -0.7114      1.00000
      5       0.3785      1.00000
      6       0.7461      1.00000
      7       1.0297      1.00000
      8       1.7887      1.00000
      9       2.3300      1.00000
     10       2.5944      1.00001
     11       3.9169     -0.00002
     12       5.2047     -0.00000
     13       5.4362     -0.00000
     14       5.6127     -0.00000
     15       7.3058     -0.00000
     16       7.6396     -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
  8.063  13.764   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.764  23.489   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.764  23.489  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.284 -62.108  -0.000  -0.076  -0.000   0.000  -0.023   0.000
-62.108  33.172   0.000   0.031   0.000  -0.000   0.014  -0.000
 -0.000   0.000   2.117   0.000   0.000  -0.328  -0.000  -0.000
 -0.076   0.031   0.000   1.656   0.000  -0.000  -0.255  -0.000
 -0.000   0.000   0.000   0.000   2.117  -0.000  -0.000  -0.328
  0.000  -0.000  -0.328  -0.000  -0.000   0.051   0.000  -0.000
 -0.023   0.014  -0.000  -0.255  -0.000   0.000   0.039   0.000
  0.000  -0.000  -0.000  -0.000  -0.328  -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      0.0011: real time      0.0011
    FORHF :  cpu time    197.6918: real time    198.4394
    FORNL :  cpu time      0.2614: real time      0.2633
    FORCOR:  cpu time      1.2535: real time      1.2565
    OFIELD:  cpu time      0.0002: real time      0.0002

 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
 -----------------------------------------------------------------------------------------------
   -.446E-05 0.275E-05 0.184E+03   0.507E-13 0.259E-13 -.183E+03   0.555E-05 -.277E-05 -.123E+01
   0.244E-05 -.479E-06 0.919E+02   0.176E-14 0.476E-14 -.920E+02   -.352E-05 0.222E-06 0.248E+00
   -.391E-05 0.210E-05 -.683E+00   -.146E-12 -.854E-13 0.691E+00   0.105E-04 -.205E-05 -.102E-02
   -.504E-05 -.995E-05 -.933E+02   0.138E-12 0.810E-13 0.933E+02   0.964E-05 0.147E-04 0.548E-01
   -.348E-05 -.642E-07 -.181E+03   -.395E-13 -.228E-13 0.181E+03   0.599E-05 0.140E-05 0.932E+00
 -----------------------------------------------------------------------------------------------
   -.162E-04 -.643E-05 0.121E-01   0.439E-14 0.346E-14 -.568E-13   0.281E-04 0.115E-04 0.450E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000002     -0.000001     -0.089921
      0.00000      0.00000      2.33311        -0.000004     -0.000001      0.126651
      1.42873      0.82488      4.64195         0.000004     -0.000001      0.003733
      2.85746      1.64976      6.95103         0.000003      0.000004     -0.007937
      0.00000      0.00000      9.34174        -0.000001      0.000000     -0.032526
 -----------------------------------------------------------------------------------
    total drift:                                0.000013      0.000006      0.017796


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88796950 eV

  energy  without entropy=      -13.88855874  energy(sigma->0) =      -13.88816591
 
 d Force = 0.1081959E-03[ 0.982E-04, 0.118E-03]  d Energy = 0.1276302E-03-0.194E-04
 d Force =-0.7444319E+00[-0.745E+00,-0.744E+00]  d Ewald  =-0.7444309E+00-0.102E-05


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


    POTLOK:  cpu time      1.2528: real time      1.2559


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.547E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.7121
 eigenvalue spectrum of G is  1.7121


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


    WAVPRE:  cpu time      0.0040: real time      0.1027
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0580: real time      0.0582
    POTLOK:  cpu time      1.2517: real time      1.2548
    EDDIAG:  cpu time    252.0349: real time    253.0066
    CHARGE:  cpu time      0.1427: real time      0.1433
 writing wavefunctions
     LOOP+:  cpu time   3757.7254: real time   3772.7655


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


    POTLOK:  cpu time      0.4566: real time      0.4580
    SETDIJ:  cpu time      0.7978: real time      0.7995
    TRIAL :  cpu time    252.7167: real time    253.6762
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1438: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time    254.1192: real time    255.1290

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6832794E-03  (-0.1507683E-02)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0011030 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.72019960
  -Hartree energ DENC   =      -707.39693746
  -exchange      EXHF   =        33.33180712
  -V(xc)+E(xc)   XCENC  =       -83.53354117
  PAW double counting   =    101683.27091873  -101582.31784963
  entropy T*S    EENTRO =         0.00036945
  eigenvalues    EBANDS =       -34.54366936
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88727906 eV

  energy without entropy =      -13.88764851  energy(sigma->0) =      -13.88740221
  exchange ACFDT corr.  =        -0.00270327  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4573: real time      0.4588
    SETDIJ:  cpu time      0.7996: real time      0.8012
    TRIAL :  cpu time    252.3424: real time    253.3045
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1417: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time    253.7437: real time    254.7096

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8766707E-04  (-0.1420776E-02)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0011036 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.72019960
  -Hartree energ DENC   =      -707.30664171
  -exchange      EXHF   =        33.33119146
  -V(xc)+E(xc)   XCENC  =       -83.53372202
  PAW double counting   =    101682.90955454  -101581.95645587
  entropy T*S    EENTRO =         0.00038483
  eigenvalues    EBANDS =       -34.63307109
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88719139 eV

  energy without entropy =      -13.88757622  energy(sigma->0) =      -13.88731967
  exchange ACFDT corr.  =        -0.00271894  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4567: real time      0.4582
    SETDIJ:  cpu time      0.7988: real time      0.8004
    TRIAL :  cpu time    252.8998: real time    253.8595
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1433: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time    254.3013: real time    255.2648

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5270964E-03  (-0.8747524E-04)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0011056 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.72019960
  -Hartree energ DENC   =      -707.30558810
  -exchange      EXHF   =        33.33094362
  -V(xc)+E(xc)   XCENC  =       -83.53380337
  PAW double counting   =    101681.95871256  -101581.00562528
  entropy T*S    EENTRO =         0.00038547
  eigenvalues    EBANDS =       -34.63432659
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88771848 eV

  energy without entropy =      -13.88810396  energy(sigma->0) =      -13.88784698
  exchange ACFDT corr.  =        -0.00271472  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7995: real time      0.8011
    TRIAL :  cpu time    252.2879: real time    253.2538
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1421: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time    253.6894: real time    254.6590

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6919459E-04  (-0.2032491E-03)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0011076 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.72019960
  -Hartree energ DENC   =      -707.31474334
  -exchange      EXHF   =        33.33075678
  -V(xc)+E(xc)   XCENC  =       -83.53385726
  PAW double counting   =    101682.16317104  -101581.21011373
  entropy T*S    EENTRO =         0.00037626
  eigenvalues    EBANDS =       -34.62497048
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88778768 eV

  energy without entropy =      -13.88816394  energy(sigma->0) =      -13.88791310
  exchange ACFDT corr.  =        -0.00271602  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4568: real time      0.4582
    SETDIJ:  cpu time      0.7971: real time      0.7988
    TRIAL :  cpu time    252.8077: real time    253.7698
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1439: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time    254.2081: real time    255.1740

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1101124E-04  (-0.2005368E-03)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0011082 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.72019960
  -Hartree energ DENC   =      -707.31407858
  -exchange      EXHF   =        33.33064152
  -V(xc)+E(xc)   XCENC  =       -83.53388755
  PAW double counting   =    101683.91010271  -101582.95705009
  entropy T*S    EENTRO =         0.00038200
  eigenvalues    EBANDS =       -34.62546479
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88777667 eV

  energy without entropy =      -13.88815867  energy(sigma->0) =      -13.88790400
  exchange ACFDT corr.  =        -0.00272052  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4567: real time      0.4582
    SETDIJ:  cpu time      0.7965: real time      0.7981
    TRIAL :  cpu time    253.4872: real time    254.4188
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1424: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time    254.8854: real time    255.8208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6856432E-04  (-0.1097196E-04)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0011080 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.72019960
  -Hartree energ DENC   =      -707.32252580
  -exchange      EXHF   =        33.33069008
  -V(xc)+E(xc)   XCENC  =       -83.53387218
  PAW double counting   =    101686.59340062  -101585.64038341
  entropy T*S    EENTRO =         0.00037819
  eigenvalues    EBANDS =       -34.61712039
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88784523 eV

  energy without entropy =      -13.88822342  energy(sigma->0) =      -13.88797130
  exchange ACFDT corr.  =        -0.00271894  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4566: real time      0.4580
    SETDIJ:  cpu time      0.7991: real time      0.8007
    TRIAL :  cpu time    252.8232: real time    253.7377
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1419: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time    254.2234: real time    255.1416

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8746821E-05  (-0.2512101E-04)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0011073 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.72019960
  -Hartree energ DENC   =      -707.31650749
  -exchange      EXHF   =        33.33069307
  -V(xc)+E(xc)   XCENC  =       -83.53386847
  PAW double counting   =    101689.72993186  -101588.77688381
  entropy T*S    EENTRO =         0.00037287
  eigenvalues    EBANDS =       -34.62318117
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88785398 eV

  energy without entropy =      -13.88822684  energy(sigma->0) =      -13.88797827
  exchange ACFDT corr.  =        -0.00272073  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4558: real time      0.4572
    SETDIJ:  cpu time      0.7967: real time      0.7983
    TRIAL :  cpu time    253.8738: real time    254.7938
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1431: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time    255.2721: real time    256.1957

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2631337E-05  (-0.2900808E-04)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0011062 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.72019960
  -Hartree energ DENC   =      -707.31293437
  -exchange      EXHF   =        33.33068789
  -V(xc)+E(xc)   XCENC  =       -83.53386680
  PAW double counting   =    101692.79783656  -101591.84478385
  entropy T*S    EENTRO =         0.00037524
  eigenvalues    EBANDS =       -34.62674750
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88785135 eV

  energy without entropy =      -13.88822659  energy(sigma->0) =      -13.88797643
  exchange ACFDT corr.  =        -0.00272310  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4565: real time      0.4579
    SETDIJ:  cpu time      0.7966: real time      0.7982
    TRIAL :  cpu time    254.0002: real time    254.9193
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1426: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time    255.3986: real time    256.3214

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1014292E-04  (-0.2563027E-05)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0011050 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.72019960
  -Hartree energ DENC   =      -707.32094681
  -exchange      EXHF   =        33.33072464
  -V(xc)+E(xc)   XCENC  =       -83.53385462
  PAW double counting   =    101695.39638791  -101594.44332655
  entropy T*S    EENTRO =         0.00037366
  eigenvalues    EBANDS =       -34.61880515
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88786149 eV

  energy without entropy =      -13.88823515  energy(sigma->0) =      -13.88798605
  exchange ACFDT corr.  =        -0.00272261  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4569: real time      0.4583
    SETDIJ:  cpu time      0.7973: real time      0.7989
    TRIAL :  cpu time    252.8789: real time    253.7988
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    252.3854: real time    253.2997
    CHARGE:  cpu time      0.1430: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time    506.6643: real time    508.5022

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2099795E-05  (-0.3722957E-05)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0011038 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.72019960
  -Hartree energ DENC   =      -707.32124905
  -exchange      EXHF   =        33.33069150
  -V(xc)+E(xc)   XCENC  =       -83.53385617
  PAW double counting   =    101697.73904699  -101596.78598075
  entropy T*S    EENTRO =         0.00037052
  eigenvalues    EBANDS =       -34.61850002
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88786359 eV

  energy without entropy =      -13.88823411  energy(sigma->0) =      -13.88798710
  exchange ACFDT corr.  =        -0.00272353  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0773


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7881       2 -69.6911       3 -69.7580       4 -69.7122       5 -69.8329
 
 
 
 E-fermi :   3.2639     XC(G=0):  -5.1122     alpha+bet : -8.9779

 Fermi energy:         3.2639208170

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8742      1.00000
      2      -9.9248      1.00000
      3      -8.5617      1.00000
      4      -6.7034      1.00000
      5      -4.2482      1.00000
      6      -1.5037      1.00000
      7       1.7593      1.00000
      8       4.6687     -0.00000
      9       5.3567     -0.00000
     10       7.9089     -0.00000
     11       8.0042     -0.00000
     12      11.8876      0.00000
     13      12.2041      0.00000
     14      16.0714      0.00000
     15      16.0956      0.00000
     16      16.1464      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6265      1.00000
      2      -9.6765      1.00000
      3      -8.3121      1.00000
      4      -6.4520      1.00000
      5      -3.9915      1.00000
      6      -1.2528      1.00000
      7       2.0136      1.00000
      8       4.8867     -0.00000
      9       5.5644     -0.00000
     10       8.1084     -0.00000
     11       8.1999     -0.00000
     12      12.0256      0.00000
     13      12.3037      0.00000
     14      12.8366      0.00000
     15      13.6157      0.00000
     16      14.1880      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6265      1.00000
      2      -9.6765      1.00000
      3      -8.3121      1.00000
      4      -6.4520      1.00000
      5      -3.9915      1.00000
      6      -1.2528      1.00000
      7       2.0136      1.00000
      8       4.8867     -0.00000
      9       5.5644     -0.00000
     10       8.1084     -0.00000
     11       8.1999     -0.00000
     12      12.0256      0.00000
     13      12.3037      0.00000
     14      12.8366      0.00000
     15      13.6157      0.00000
     16      14.2020      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6265      1.00000
      2      -9.6765      1.00000
      3      -8.3121      1.00000
      4      -6.4520      1.00000
      5      -3.9915      1.00000
      6      -1.2528      1.00000
      7       2.0136      1.00000
      8       4.8867     -0.00000
      9       5.5644     -0.00000
     10       8.1084     -0.00000
     11       8.1999     -0.00000
     12      12.0256      0.00000
     13      12.3037      0.00000
     14      12.8366      0.00000
     15      13.6157      0.00000
     16      14.3910      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8833      1.00000
      2      -8.9313      1.00000
      3      -7.5631      1.00000
      4      -5.6983      1.00000
      5      -3.2244      1.00000
      6      -0.5038      1.00000
      7       2.7494      1.00084
      8       5.5117     -0.00000
      9       6.1783     -0.00000
     10       8.3917     -0.00000
     11       8.7451      0.00000
     12       9.2845      0.00000
     13       9.7438      0.00000
     14      10.8184      0.00000
     15      12.2840      0.00000
     16      12.6292      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8833      1.00000
      2      -8.9313      1.00000
      3      -7.5631      1.00000
      4      -5.6983      1.00000
      5      -3.2244      1.00000
      6      -0.5038      1.00000
      7       2.7494      1.00084
      8       5.5117     -0.00000
      9       6.1783     -0.00000
     10       8.3917     -0.00000
     11       8.7451      0.00000
     12       9.2845      0.00000
     13       9.7438      0.00000
     14      10.8184      0.00000
     15      12.3728      0.00000
     16      12.6317      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8833      1.00000
      2      -8.9313      1.00000
      3      -7.5631      1.00000
      4      -5.6983      1.00000
      5      -3.2244      1.00000
      6      -0.5038      1.00000
      7       2.7494      1.00084
      8       5.5117     -0.00000
      9       6.1783     -0.00000
     10       8.3917     -0.00000
     11       8.7451      0.00000
     12       9.2845      0.00000
     13       9.7438      0.00000
     14      10.8184      0.00000
     15      12.2833      0.00000
     16      12.6288      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6437      1.00000
      2      -7.6880      1.00000
      3      -6.3135      1.00000
      4      -4.4437      1.00000
      5      -1.9583      1.00000
      6       0.7188      1.00000
      7       3.7565     -0.00136
      8       5.0299     -0.00000
      9       5.9819     -0.00000
     10       6.7148     -0.00000
     11       7.1844     -0.00000
     12       7.3361     -0.00000
     13       8.8107      0.00000
     14       9.7194      0.00000
     15       9.9647      0.00000
     16      11.0691      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6437      1.00000
      2      -7.6880      1.00000
      3      -6.3135      1.00000
      4      -4.4437      1.00000
      5      -1.9583      1.00000
      6       0.7188      1.00000
      7       3.7565     -0.00136
      8       5.0299     -0.00000
      9       5.9819     -0.00000
     10       6.7148     -0.00000
     11       7.1844     -0.00000
     12       7.3361     -0.00000
     13       8.8107      0.00000
     14       9.7194      0.00000
     15       9.9647      0.00000
     16      10.8733      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6437      1.00000
      2      -7.6880      1.00000
      3      -6.3135      1.00000
      4      -4.4437      1.00000
      5      -1.9583      1.00000
      6       0.7188      1.00000
      7       3.7565     -0.00136
      8       5.0299     -0.00000
      9       5.9819     -0.00000
     10       6.7148     -0.00000
     11       7.1844     -0.00000
     12       7.3361     -0.00000
     13       8.8107      0.00000
     14       9.7194      0.00000
     15       9.9647      0.00000
     16      10.8733      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9048      1.00000
      2      -5.9433      1.00000
      3      -4.5622      1.00000
      4      -2.6980      1.00000
      5      -0.2761      1.00000
      6       1.2084      1.00000
      7       2.1106      1.00000
      8       2.8733      1.00927
      9       3.7859     -0.00070
     10       5.4741     -0.00000
     11       5.7149     -0.00000
     12       7.7263     -0.00000
     13       8.1984     -0.00000
     14       8.6825     -0.00000
     15       9.9689      0.00000
     16      10.9652      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9048      1.00000
      2      -5.9433      1.00000
      3      -4.5622      1.00000
      4      -2.6980      1.00000
      5      -0.2761      1.00000
      6       1.2084      1.00000
      7       2.1106      1.00000
      8       2.8733      1.00927
      9       3.7859     -0.00070
     10       5.4741     -0.00000
     11       5.7149     -0.00000
     12       7.7263     -0.00000
     13       8.1984     -0.00000
     14       8.6825     -0.00000
     15       9.9686      0.00000
     16      10.9388      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9048      1.00000
      2      -5.9433      1.00000
      3      -4.5622      1.00000
      4      -2.6980      1.00000
      5      -0.2761      1.00000
      6       1.2084      1.00000
      7       2.1106      1.00000
      8       2.8733      1.00927
      9       3.7859     -0.00070
     10       5.4741     -0.00000
     11       5.7149     -0.00000
     12       7.7263     -0.00000
     13       8.1984     -0.00000
     14       8.6825     -0.00000
     15       9.9686      0.00000
     16      10.9015      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6629      1.00000
      2      -3.6976      1.00000
      3      -2.3301      1.00000
      4      -1.9304      1.00000
      5      -1.0578      1.00000
      6      -0.5213      1.00000
      7       0.5912      1.00000
      8       2.1867      1.00000
      9       2.5936      1.00001
     10       4.6636     -0.00000
     11       4.8783     -0.00000
     12       7.1644     -0.00000
     13       7.6408     -0.00000
     14       9.7841      0.00000
     15       9.9906      0.00000
     16      10.5007      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6629      1.00000
      2      -3.6976      1.00000
      3      -2.3301      1.00000
      4      -1.9304      1.00000
      5      -1.0578      1.00000
      6      -0.5213      1.00000
      7       0.5912      1.00000
      8       2.1867      1.00000
      9       2.5936      1.00001
     10       4.6636     -0.00000
     11       4.8783     -0.00000
     12       7.1644     -0.00000
     13       7.6408     -0.00000
     14       9.7840      0.00000
     15       9.9912      0.00000
     16      10.5075      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6629      1.00000
      2      -3.6976      1.00000
      3      -2.3301      1.00000
      4      -1.9304      1.00000
      5      -1.0578      1.00000
      6      -0.5213      1.00000
      7       0.5912      1.00000
      8       2.1867      1.00000
      9       2.5936      1.00001
     10       4.6636     -0.00000
     11       4.8783     -0.00000
     12       7.1644     -0.00000
     13       7.6408     -0.00000
     14       9.7841      0.00000
     15       9.9896      0.00000
     16      10.5070      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1311      1.00000
      2      -9.1798      1.00000
      3      -7.8128      1.00000
      4      -5.9495      1.00000
      5      -3.4796      1.00000
      6      -0.7527      1.00000
      7       2.5095      1.00000
      8       5.3120     -0.00000
      9       5.9764     -0.00000
     10       8.4879     -0.00000
     11       8.5541     -0.00000
     12      10.9923      0.00000
     13      11.0307      0.00000
     14      11.5481      0.00000
     15      11.7036      0.00000
     16      12.6037      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1311      1.00000
      2      -9.1798      1.00000
      3      -7.8128      1.00000
      4      -5.9495      1.00000
      5      -3.4796      1.00000
      6      -0.7527      1.00000
      7       2.5095      1.00000
      8       5.3120     -0.00000
      9       5.9764     -0.00000
     10       8.4879     -0.00000
     11       8.5541     -0.00000
     12      10.9923      0.00000
     13      11.0307      0.00000
     14      11.5482      0.00000
     15      11.7046      0.00000
     16      12.5687      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1311      1.00000
      2      -9.1798      1.00000
      3      -7.8128      1.00000
      4      -5.9495      1.00000
      5      -3.4796      1.00000
      6      -0.7527      1.00000
      7       2.5095      1.00000
      8       5.3120     -0.00000
      9       5.9764     -0.00000
     10       8.4879     -0.00000
     11       8.5541     -0.00000
     12      10.9923      0.00000
     13      11.0307      0.00000
     14      11.5482      0.00000
     15      11.7064      0.00000
     16      12.5877      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1397      1.00000
      2      -8.1856      1.00000
      3      -6.8135      1.00000
      4      -4.9454      1.00000
      5      -2.4624      1.00000
      6       0.2372      1.00000
      7       3.4362     -0.00444
      8       6.0031     -0.00000
      9       6.7250     -0.00000
     10       7.2981     -0.00000
     11       7.9318     -0.00000
     12       8.9688      0.00000
     13       9.1729      0.00000
     14       9.5905      0.00000
     15       9.8170      0.00000
     16      10.2693      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1397      1.00000
      2      -8.1856      1.00000
      3      -6.8135      1.00000
      4      -4.9454      1.00000
      5      -2.4624      1.00000
      6       0.2372      1.00000
      7       3.4362     -0.00444
      8       6.0031     -0.00000
      9       6.7250     -0.00000
     10       7.2981     -0.00000
     11       7.9318     -0.00000
     12       8.9688      0.00000
     13       9.1729      0.00000
     14       9.5905      0.00000
     15       9.8169      0.00000
     16      10.2696      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1397      1.00000
      2      -8.1856      1.00000
      3      -6.8135      1.00000
      4      -4.9454      1.00000
      5      -2.4624      1.00000
      6       0.2372      1.00000
      7       3.4362     -0.00444
      8       6.0031     -0.00000
      9       6.7250     -0.00000
     10       7.2981     -0.00000
     11       7.9318     -0.00000
     12       8.9688      0.00000
     13       9.1729      0.00000
     14       9.5905      0.00000
     15       9.8170      0.00000
     16      10.2699      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1397      1.00000
      2      -8.1856      1.00000
      3      -6.8135      1.00000
      4      -4.9454      1.00000
      5      -2.4624      1.00000
      6       0.2372      1.00000
      7       3.4362     -0.00444
      8       6.0031     -0.00000
      9       6.7250     -0.00000
     10       7.2981     -0.00000
     11       7.9318     -0.00000
     12       8.9688      0.00000
     13       9.1729      0.00000
     14       9.5905      0.00000
     15       9.8170      0.00000
     16      10.2693      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1397      1.00000
      2      -8.1856      1.00000
      3      -6.8135      1.00000
      4      -4.9454      1.00000
      5      -2.4624      1.00000
      6       0.2372      1.00000
      7       3.4362     -0.00444
      8       6.0031     -0.00000
      9       6.7250     -0.00000
     10       7.2981     -0.00000
     11       7.9318     -0.00000
     12       8.9688      0.00000
     13       9.1729      0.00000
     14       9.5905      0.00000
     15       9.8169      0.00000
     16      10.2703      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1397      1.00000
      2      -8.1856      1.00000
      3      -6.8135      1.00000
      4      -4.9454      1.00000
      5      -2.4624      1.00000
      6       0.2372      1.00000
      7       3.4362     -0.00444
      8       6.0031     -0.00000
      9       6.7250     -0.00000
     10       7.2981     -0.00000
     11       7.9318     -0.00000
     12       8.9688      0.00000
     13       9.1729      0.00000
     14       9.5905      0.00000
     15       9.8170      0.00000
     16      10.2693      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6504      1.00000
      2      -6.6917      1.00000
      3      -5.3128      1.00000
      4      -3.4434      1.00000
      5      -0.9670      1.00000
      6       1.6262      1.00000
      7       3.1962      0.77054
      8       4.2358     -0.00000
      9       5.1367     -0.00000
     10       5.6183     -0.00000
     11       7.1681     -0.00000
     12       7.5044     -0.00000
     13       8.0407     -0.00000
     14       8.5049     -0.00000
     15       9.0420      0.00000
     16       9.6455      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6504      1.00000
      2      -6.6917      1.00000
      3      -5.3128      1.00000
      4      -3.4434      1.00000
      5      -0.9670      1.00000
      6       1.6262      1.00000
      7       3.1962      0.77054
      8       4.2358     -0.00000
      9       5.1367     -0.00000
     10       5.6183     -0.00000
     11       7.1681     -0.00000
     12       7.5044     -0.00000
     13       8.0407     -0.00000
     14       8.5049     -0.00000
     15       9.0420      0.00000
     16       9.6454      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6504      1.00000
      2      -6.6917      1.00000
      3      -5.3128      1.00000
      4      -3.4434      1.00000
      5      -0.9670      1.00000
      6       1.6262      1.00000
      7       3.1962      0.77054
      8       4.2358     -0.00000
      9       5.1367     -0.00000
     10       5.6183     -0.00000
     11       7.1681     -0.00000
     12       7.5044     -0.00000
     13       8.0407     -0.00000
     14       8.5049     -0.00000
     15       9.0420      0.00000
     16       9.6454      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6504      1.00000
      2      -6.6917      1.00000
      3      -5.3128      1.00000
      4      -3.4434      1.00000
      5      -0.9670      1.00000
      6       1.6262      1.00000
      7       3.1962      0.77054
      8       4.2358     -0.00000
      9       5.1367     -0.00000
     10       5.6183     -0.00000
     11       7.1681     -0.00000
     12       7.5044     -0.00000
     13       8.0407     -0.00000
     14       8.5049     -0.00000
     15       9.0420      0.00000
     16       9.6454      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6504      1.00000
      2      -6.6917      1.00000
      3      -5.3128      1.00000
      4      -3.4434      1.00000
      5      -0.9670      1.00000
      6       1.6262      1.00000
      7       3.1962      0.77054
      8       4.2358     -0.00000
      9       5.1367     -0.00000
     10       5.6183     -0.00000
     11       7.1681     -0.00000
     12       7.5044     -0.00000
     13       8.0407     -0.00000
     14       8.5049     -0.00000
     15       9.0420      0.00000
     16       9.6456      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6504      1.00000
      2      -6.6917      1.00000
      3      -5.3128      1.00000
      4      -3.4434      1.00000
      5      -0.9670      1.00000
      6       1.6262      1.00000
      7       3.1962      0.77054
      8       4.2358     -0.00000
      9       5.1367     -0.00000
     10       5.6183     -0.00000
     11       7.1681     -0.00000
     12       7.5044     -0.00000
     13       8.0407     -0.00000
     14       8.5049     -0.00000
     15       9.0420      0.00000
     16       9.6455      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6592      1.00000
      2      -4.6951      1.00000
      3      -3.3142      1.00000
      4      -1.4817      1.00000
      5      -0.2378      1.00000
      6       0.4819      1.00000
      7       1.3412      1.00000
      8       2.4252      1.00000
      9       3.7934     -0.00058
     10       4.1031     -0.00000
     11       6.2547     -0.00000
     12       6.7162     -0.00000
     13       7.7223     -0.00000
     14       8.4624     -0.00000
     15       8.9449      0.00000
     16       9.6403      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6592      1.00000
      2      -4.6951      1.00000
      3      -3.3142      1.00000
      4      -1.4817      1.00000
      5      -0.2378      1.00000
      6       0.4819      1.00000
      7       1.3412      1.00000
      8       2.4252      1.00000
      9       3.7934     -0.00058
     10       4.1031     -0.00000
     11       6.2547     -0.00000
     12       6.7162     -0.00000
     13       7.7224     -0.00000
     14       8.4611     -0.00000
     15       8.9838      0.00000
     16       9.7004      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6592      1.00000
      2      -4.6951      1.00000
      3      -3.3142      1.00000
      4      -1.4817      1.00000
      5      -0.2378      1.00000
      6       0.4819      1.00000
      7       1.3412      1.00000
      8       2.4252      1.00000
      9       3.7934     -0.00058
     10       4.1031     -0.00000
     11       6.2547     -0.00000
     12       6.7162     -0.00000
     13       7.7224     -0.00000
     14       8.4611     -0.00000
     15       8.9434      0.00000
     16       9.4006      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6592      1.00000
      2      -4.6951      1.00000
      3      -3.3142      1.00000
      4      -1.4817      1.00000
      5      -0.2378      1.00000
      6       0.4819      1.00000
      7       1.3412      1.00000
      8       2.4252      1.00000
      9       3.7934     -0.00058
     10       4.1031     -0.00000
     11       6.2547     -0.00000
     12       6.7162     -0.00000
     13       7.7223     -0.00000
     14       8.4613     -0.00000
     15       8.9434      0.00000
     16       9.5031      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6592      1.00000
      2      -4.6951      1.00000
      3      -3.3142      1.00000
      4      -1.4817      1.00000
      5      -0.2378      1.00000
      6       0.4819      1.00000
      7       1.3412      1.00000
      8       2.4252      1.00000
      9       3.7934     -0.00058
     10       4.1031     -0.00000
     11       6.2547     -0.00000
     12       6.7162     -0.00000
     13       7.7223     -0.00000
     14       8.4611     -0.00000
     15       8.9434      0.00000
     16       9.4107      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6592      1.00000
      2      -4.6951      1.00000
      3      -3.3142      1.00000
      4      -1.4817      1.00000
      5      -0.2378      1.00000
      6       0.4819      1.00000
      7       1.3412      1.00000
      8       2.4252      1.00000
      9       3.7934     -0.00058
     10       4.1031     -0.00000
     11       6.2547     -0.00000
     12       6.7162     -0.00000
     13       7.7223     -0.00000
     14       8.4611     -0.00000
     15       8.9434      0.00000
     16       9.3974      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1806      1.00000
      2      -3.1533      1.00000
      3      -2.2136      1.00000
      4      -2.2074      1.00000
      5      -1.0722      1.00000
      6      -0.6789      1.00000
      7       0.8329      1.00000
      8       1.5919      1.00000
      9       3.5897     -0.02173
     10       3.7413     -0.00189
     11       5.8325     -0.00000
     12       6.2210     -0.00000
     13       7.3899     -0.00000
     14       8.1868     -0.00000
     15       9.0143      0.00000
     16       9.3037      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1806      1.00000
      2      -3.1533      1.00000
      3      -2.2136      1.00000
      4      -2.2074      1.00000
      5      -1.0722      1.00000
      6      -0.6789      1.00000
      7       0.8329      1.00000
      8       1.5919      1.00000
      9       3.5897     -0.02173
     10       3.7413     -0.00189
     11       5.8325     -0.00000
     12       6.2210     -0.00000
     13       7.3899     -0.00000
     14       8.1868     -0.00000
     15       9.0142      0.00000
     16       9.2973      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1806      1.00000
      2      -3.1533      1.00000
      3      -2.2136      1.00000
      4      -2.2074      1.00000
      5      -1.0722      1.00000
      6      -0.6789      1.00000
      7       0.8329      1.00000
      8       1.5919      1.00000
      9       3.5897     -0.02173
     10       3.7413     -0.00189
     11       5.8325     -0.00000
     12       6.2210     -0.00000
     13       7.3899     -0.00000
     14       8.1868     -0.00000
     15       9.0142      0.00000
     16       9.2993      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8987      1.00000
      2      -6.9410      1.00000
      3      -5.5630      1.00000
      4      -3.6933      1.00000
      5      -1.2102      1.00000
      6       1.4363      1.00000
      7       4.3321     -0.00000
      8       5.4771     -0.00000
      9       5.8706     -0.00000
     10       6.5062     -0.00000
     11       6.8095     -0.00000
     12       7.3087     -0.00000
     13       7.7852     -0.00000
     14       7.8901     -0.00000
     15       8.0290     -0.00000
     16       9.4252      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8987      1.00000
      2      -6.9410      1.00000
      3      -5.5630      1.00000
      4      -3.6933      1.00000
      5      -1.2102      1.00000
      6       1.4363      1.00000
      7       4.3321     -0.00000
      8       5.4771     -0.00000
      9       5.8706     -0.00000
     10       6.5062     -0.00000
     11       6.8095     -0.00000
     12       7.3087     -0.00000
     13       7.7852     -0.00000
     14       7.8901     -0.00000
     15       8.0290     -0.00000
     16       9.4707      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8987      1.00000
      2      -6.9410      1.00000
      3      -5.5630      1.00000
      4      -3.6933      1.00000
      5      -1.2102      1.00000
      6       1.4363      1.00000
      7       4.3321     -0.00000
      8       5.4771     -0.00000
      9       5.8706     -0.00000
     10       6.5062     -0.00000
     11       6.8095     -0.00000
     12       7.3087     -0.00000
     13       7.7852     -0.00000
     14       7.8901     -0.00000
     15       8.0290     -0.00000
     16       9.4338      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1566      1.00000
      2      -5.1947      1.00000
      3      -3.8119      1.00000
      4      -1.9568      1.00000
      5       0.4382      1.00000
      6       1.9353      1.00000
      7       2.7884      1.00196
      8       3.5293     -0.03407
      9       4.4484     -0.00000
     10       4.6250     -0.00000
     11       5.5073     -0.00000
     12       6.0746     -0.00000
     13       6.6519     -0.00000
     14       7.1728     -0.00000
     15       8.4679     -0.00000
     16       8.8401      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1566      1.00000
      2      -5.1947      1.00000
      3      -3.8119      1.00000
      4      -1.9568      1.00000
      5       0.4382      1.00000
      6       1.9353      1.00000
      7       2.7884      1.00196
      8       3.5293     -0.03407
      9       4.4484     -0.00000
     10       4.6250     -0.00000
     11       5.5073     -0.00000
     12       6.0746     -0.00000
     13       6.6519     -0.00000
     14       7.1728     -0.00000
     15       8.4636     -0.00000
     16       8.8379      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1566      1.00000
      2      -5.1947      1.00000
      3      -3.8119      1.00000
      4      -1.9568      1.00000
      5       0.4382      1.00000
      6       1.9353      1.00000
      7       2.7884      1.00196
      8       3.5293     -0.03407
      9       4.4484     -0.00000
     10       4.6250     -0.00000
     11       5.5073     -0.00000
     12       6.0746     -0.00000
     13       6.6519     -0.00000
     14       7.1728     -0.00000
     15       8.4611     -0.00000
     16       8.8255      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1566      1.00000
      2      -5.1947      1.00000
      3      -3.8119      1.00000
      4      -1.9568      1.00000
      5       0.4382      1.00000
      6       1.9353      1.00000
      7       2.7884      1.00196
      8       3.5293     -0.03407
      9       4.4484     -0.00000
     10       4.6250     -0.00000
     11       5.5073     -0.00000
     12       6.0746     -0.00000
     13       6.6519     -0.00000
     14       7.1728     -0.00000
     15       8.4607     -0.00000
     16       8.8305      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1566      1.00000
      2      -5.1947      1.00000
      3      -3.8119      1.00000
      4      -1.9568      1.00000
      5       0.4382      1.00000
      6       1.9353      1.00000
      7       2.7884      1.00196
      8       3.5293     -0.03407
      9       4.4484     -0.00000
     10       4.6250     -0.00000
     11       5.5073     -0.00000
     12       6.0746     -0.00000
     13       6.6519     -0.00000
     14       7.1728     -0.00000
     15       8.4613     -0.00000
     16       8.8458      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1566      1.00000
      2      -5.1947      1.00000
      3      -3.8119      1.00000
      4      -1.9568      1.00000
      5       0.4382      1.00000
      6       1.9353      1.00000
      7       2.7884      1.00196
      8       3.5293     -0.03407
      9       4.4484     -0.00000
     10       4.6250     -0.00000
     11       5.5073     -0.00000
     12       6.0746     -0.00000
     13       6.6519     -0.00000
     14       7.1728     -0.00000
     15       8.5333     -0.00000
     16       9.0079      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9104      1.00000
      2      -2.9499      1.00000
      3      -1.5879      1.00000
      4      -1.1786      1.00000
      5      -0.3253      1.00000
      6       0.1960      1.00000
      7       1.3177      1.00000
      8       2.8119      1.00316
      9       3.1838      0.81077
     10       4.1031     -0.00000
     11       4.8343     -0.00000
     12       5.6178     -0.00000
     13       5.8967     -0.00000
     14       6.7906     -0.00000
     15       7.9220     -0.00000
     16       8.2972     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9104      1.00000
      2      -2.9499      1.00000
      3      -1.5879      1.00000
      4      -1.1786      1.00000
      5      -0.3253      1.00000
      6       0.1960      1.00000
      7       1.3177      1.00000
      8       2.8119      1.00316
      9       3.1838      0.81077
     10       4.1031     -0.00000
     11       4.8343     -0.00000
     12       5.6178     -0.00000
     13       5.8967     -0.00000
     14       6.7906     -0.00000
     15       7.9214     -0.00000
     16       8.3433     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9104      1.00000
      2      -2.9499      1.00000
      3      -1.5879      1.00000
      4      -1.1786      1.00000
      5      -0.3253      1.00000
      6       0.1960      1.00000
      7       1.3177      1.00000
      8       2.8119      1.00316
      9       3.1838      0.81076
     10       4.1031     -0.00000
     11       4.8343     -0.00000
     12       5.6178     -0.00000
     13       5.8967     -0.00000
     14       6.7906     -0.00000
     15       7.9213     -0.00000
     16       8.3761     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9104      1.00000
      2      -2.9499      1.00000
      3      -1.5879      1.00000
      4      -1.1786      1.00000
      5      -0.3253      1.00000
      6       0.1960      1.00000
      7       1.3177      1.00000
      8       2.8119      1.00316
      9       3.1838      0.81077
     10       4.1031     -0.00000
     11       4.8343     -0.00000
     12       5.6178     -0.00000
     13       5.8967     -0.00000
     14       6.7906     -0.00000
     15       7.9216     -0.00000
     16       8.3204     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9104      1.00000
      2      -2.9499      1.00000
      3      -1.5879      1.00000
      4      -1.1786      1.00000
      5      -0.3253      1.00000
      6       0.1960      1.00000
      7       1.3177      1.00000
      8       2.8119      1.00316
      9       3.1838      0.81076
     10       4.1031     -0.00000
     11       4.8343     -0.00000
     12       5.6178     -0.00000
     13       5.8967     -0.00000
     14       6.7906     -0.00000
     15       7.9216     -0.00000
     16       8.2839     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9104      1.00000
      2      -2.9499      1.00000
      3      -1.5879      1.00000
      4      -1.1786      1.00000
      5      -0.3253      1.00000
      6       0.1960      1.00000
      7       1.3177      1.00000
      8       2.8119      1.00316
      9       3.1838      0.81076
     10       4.1031     -0.00000
     11       4.8343     -0.00000
     12       5.6178     -0.00000
     13       5.8967     -0.00000
     14       6.7906     -0.00000
     15       7.9218     -0.00000
     16       8.3988     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1582      1.00000
      2      -3.1978      1.00000
      3      -1.8240      1.00000
      4      -0.0500      1.00000
      5       1.2344      1.00000
      6       1.2438      1.00000
      7       1.7681      1.00000
      8       2.1879      1.00000
      9       2.9280      1.01941
     10       3.4481     -0.01518
     11       4.2101     -0.00000
     12       5.3061     -0.00000
     13       5.3645     -0.00000
     14       6.0276     -0.00000
     15       7.8685     -0.00000
     16       7.9300     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1582      1.00000
      2      -3.1978      1.00000
      3      -1.8240      1.00000
      4      -0.0500      1.00000
      5       1.2344      1.00000
      6       1.2438      1.00000
      7       1.7681      1.00000
      8       2.1879      1.00000
      9       2.9280      1.01941
     10       3.4481     -0.01518
     11       4.2101     -0.00000
     12       5.3061     -0.00000
     13       5.3645     -0.00000
     14       6.0276     -0.00000
     15       7.8666     -0.00000
     16       7.9189     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1582      1.00000
      2      -3.1978      1.00000
      3      -1.8240      1.00000
      4      -0.0500      1.00000
      5       1.2344      1.00000
      6       1.2438      1.00000
      7       1.7681      1.00000
      8       2.1879      1.00000
      9       2.9280      1.01941
     10       3.4481     -0.01518
     11       4.2101     -0.00000
     12       5.3061     -0.00000
     13       5.3645     -0.00000
     14       6.0276     -0.00000
     15       7.8722     -0.00000
     16       7.9189     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6802      1.00000
      2      -1.6499      1.00000
      3      -0.7464      1.00000
      4      -0.7119      1.00000
      5       0.3781      1.00000
      6       0.7464      1.00000
      7       1.0344      1.00000
      8       1.7890      1.00000
      9       2.3312      1.00000
     10       2.5954      1.00001
     11       3.9172     -0.00002
     12       5.2047     -0.00000
     13       5.4338     -0.00000
     14       5.6134     -0.00000
     15       7.3057     -0.00000
     16       7.6340     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6802      1.00000
      2      -1.6499      1.00000
      3      -0.7464      1.00000
      4      -0.7119      1.00000
      5       0.3781      1.00000
      6       0.7464      1.00000
      7       1.0344      1.00000
      8       1.7890      1.00000
      9       2.3312      1.00000
     10       2.5954      1.00001
     11       3.9172     -0.00002
     12       5.2047     -0.00000
     13       5.4338     -0.00000
     14       5.6134     -0.00000
     15       7.3061     -0.00000
     16       7.6714     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6802      1.00000
      2      -1.6499      1.00000
      3      -0.7464      1.00000
      4      -0.7119      1.00000
      5       0.3781      1.00000
      6       0.7464      1.00000
      7       1.0344      1.00000
      8       1.7890      1.00000
      9       2.3312      1.00000
     10       2.5954      1.00001
     11       3.9172     -0.00002
     12       5.2047     -0.00000
     13       5.4338     -0.00000
     14       5.6134     -0.00000
     15       7.3057     -0.00000
     16       7.6488     -0.00000
 Fermi energy:         3.2639208170

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8742      1.00000
      2      -9.9248      1.00000
      3      -8.5617      1.00000
      4      -6.7034      1.00000
      5      -4.2482      1.00000
      6      -1.5037      1.00000
      7       1.7593      1.00000
      8       4.6687     -0.00000
      9       5.3567     -0.00000
     10       7.9089     -0.00000
     11       8.0042     -0.00000
     12      11.8876      0.00000
     13      12.2041      0.00000
     14      16.0742      0.00000
     15      16.0927      0.00000
     16      16.2476      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6265      1.00000
      2      -9.6765      1.00000
      3      -8.3121      1.00000
      4      -6.4520      1.00000
      5      -3.9915      1.00000
      6      -1.2528      1.00000
      7       2.0136      1.00000
      8       4.8867     -0.00000
      9       5.5644     -0.00000
     10       8.1084     -0.00000
     11       8.1999     -0.00000
     12      12.0256      0.00000
     13      12.3037      0.00000
     14      12.8366      0.00000
     15      13.6157      0.00000
     16      14.2383      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6265      1.00000
      2      -9.6765      1.00000
      3      -8.3121      1.00000
      4      -6.4520      1.00000
      5      -3.9915      1.00000
      6      -1.2528      1.00000
      7       2.0136      1.00000
      8       4.8867     -0.00000
      9       5.5644     -0.00000
     10       8.1084     -0.00000
     11       8.1999     -0.00000
     12      12.0256      0.00000
     13      12.3037      0.00000
     14      12.8366      0.00000
     15      13.6157      0.00000
     16      14.1959      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6265      1.00000
      2      -9.6765      1.00000
      3      -8.3121      1.00000
      4      -6.4520      1.00000
      5      -3.9915      1.00000
      6      -1.2528      1.00000
      7       2.0136      1.00000
      8       4.8867     -0.00000
      9       5.5644     -0.00000
     10       8.1084     -0.00000
     11       8.1999     -0.00000
     12      12.0256      0.00000
     13      12.3037      0.00000
     14      12.8366      0.00000
     15      13.6157      0.00000
     16      14.2087      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8833      1.00000
      2      -8.9313      1.00000
      3      -7.5631      1.00000
      4      -5.6983      1.00000
      5      -3.2244      1.00000
      6      -0.5038      1.00000
      7       2.7494      1.00084
      8       5.5117     -0.00000
      9       6.1783     -0.00000
     10       8.3917     -0.00000
     11       8.7451      0.00000
     12       9.2845      0.00000
     13       9.7438      0.00000
     14      10.8184      0.00000
     15      12.2846      0.00000
     16      12.6416      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8833      1.00000
      2      -8.9313      1.00000
      3      -7.5631      1.00000
      4      -5.6983      1.00000
      5      -3.2244      1.00000
      6      -0.5038      1.00000
      7       2.7494      1.00084
      8       5.5117     -0.00000
      9       6.1783     -0.00000
     10       8.3917     -0.00000
     11       8.7451      0.00000
     12       9.2845      0.00000
     13       9.7438      0.00000
     14      10.8184      0.00000
     15      12.2828      0.00000
     16      12.6289      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8833      1.00000
      2      -8.9313      1.00000
      3      -7.5631      1.00000
      4      -5.6983      1.00000
      5      -3.2244      1.00000
      6      -0.5038      1.00000
      7       2.7494      1.00084
      8       5.5117     -0.00000
      9       6.1783     -0.00000
     10       8.3917     -0.00000
     11       8.7451      0.00000
     12       9.2845      0.00000
     13       9.7438      0.00000
     14      10.8184      0.00000
     15      12.2828      0.00000
     16      12.6285      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6437      1.00000
      2      -7.6880      1.00000
      3      -6.3135      1.00000
      4      -4.4437      1.00000
      5      -1.9583      1.00000
      6       0.7188      1.00000
      7       3.7565     -0.00136
      8       5.0299     -0.00000
      9       5.9819     -0.00000
     10       6.7148     -0.00000
     11       7.1844     -0.00000
     12       7.3361     -0.00000
     13       8.8107      0.00000
     14       9.7194      0.00000
     15       9.9647      0.00000
     16      10.8734      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6437      1.00000
      2      -7.6880      1.00000
      3      -6.3135      1.00000
      4      -4.4437      1.00000
      5      -1.9583      1.00000
      6       0.7188      1.00000
      7       3.7565     -0.00136
      8       5.0299     -0.00000
      9       5.9819     -0.00000
     10       6.7148     -0.00000
     11       7.1844     -0.00000
     12       7.3361     -0.00000
     13       8.8107      0.00000
     14       9.7194      0.00000
     15       9.9647      0.00000
     16      10.8733      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6437      1.00000
      2      -7.6880      1.00000
      3      -6.3135      1.00000
      4      -4.4437      1.00000
      5      -1.9584      1.00000
      6       0.7188      1.00000
      7       3.7565     -0.00136
      8       5.0299     -0.00000
      9       5.9819     -0.00000
     10       6.7148     -0.00000
     11       7.1844     -0.00000
     12       7.3361     -0.00000
     13       8.8107      0.00000
     14       9.7194      0.00000
     15       9.9647      0.00000
     16      10.8733      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9048      1.00000
      2      -5.9433      1.00000
      3      -4.5622      1.00000
      4      -2.6980      1.00000
      5      -0.2761      1.00000
      6       1.2084      1.00000
      7       2.1106      1.00000
      8       2.8733      1.00927
      9       3.7859     -0.00070
     10       5.4741     -0.00000
     11       5.7149     -0.00000
     12       7.7263     -0.00000
     13       8.1984     -0.00000
     14       8.6825     -0.00000
     15       9.9686      0.00000
     16      10.8990      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9048      1.00000
      2      -5.9433      1.00000
      3      -4.5622      1.00000
      4      -2.6980      1.00000
      5      -0.2761      1.00000
      6       1.2084      1.00000
      7       2.1106      1.00000
      8       2.8733      1.00927
      9       3.7859     -0.00070
     10       5.4741     -0.00000
     11       5.7149     -0.00000
     12       7.7263     -0.00000
     13       8.1984     -0.00000
     14       8.6825     -0.00000
     15       9.9686      0.00000
     16      10.9131      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9048      1.00000
      2      -5.9433      1.00000
      3      -4.5622      1.00000
      4      -2.6980      1.00000
      5      -0.2761      1.00000
      6       1.2084      1.00000
      7       2.1106      1.00000
      8       2.8733      1.00927
      9       3.7859     -0.00070
     10       5.4741     -0.00000
     11       5.7149     -0.00000
     12       7.7263     -0.00000
     13       8.1984     -0.00000
     14       8.6825     -0.00000
     15       9.9686      0.00000
     16      10.9418      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6629      1.00000
      2      -3.6976      1.00000
      3      -2.3301      1.00000
      4      -1.9304      1.00000
      5      -1.0578      1.00000
      6      -0.5213      1.00000
      7       0.5912      1.00000
      8       2.1867      1.00000
      9       2.5936      1.00001
     10       4.6636     -0.00000
     11       4.8783     -0.00000
     12       7.1644     -0.00000
     13       7.6408     -0.00000
     14       9.7840      0.00000
     15       9.9919      0.00000
     16      10.5009      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6629      1.00000
      2      -3.6976      1.00000
      3      -2.3301      1.00000
      4      -1.9304      1.00000
      5      -1.0578      1.00000
      6      -0.5213      1.00000
      7       0.5912      1.00000
      8       2.1867      1.00000
      9       2.5936      1.00001
     10       4.6636     -0.00000
     11       4.8783     -0.00000
     12       7.1644     -0.00000
     13       7.6408     -0.00000
     14       9.7859      0.00000
     15       9.9936      0.00000
     16      10.4527      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6629      1.00000
      2      -3.6976      1.00000
      3      -2.3301      1.00000
      4      -1.9304      1.00000
      5      -1.0578      1.00000
      6      -0.5213      1.00000
      7       0.5912      1.00000
      8       2.1867      1.00000
      9       2.5936      1.00001
     10       4.6636     -0.00000
     11       4.8783     -0.00000
     12       7.1644     -0.00000
     13       7.6408     -0.00000
     14       9.7841      0.00000
     15       9.9902      0.00000
     16      10.5034      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1311      1.00000
      2      -9.1798      1.00000
      3      -7.8128      1.00000
      4      -5.9495      1.00000
      5      -3.4796      1.00000
      6      -0.7527      1.00000
      7       2.5095      1.00000
      8       5.3120     -0.00000
      9       5.9764     -0.00000
     10       8.4879     -0.00000
     11       8.5541     -0.00000
     12      10.9923      0.00000
     13      11.0307      0.00000
     14      11.5482      0.00000
     15      11.7048      0.00000
     16      12.5695      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1311      1.00000
      2      -9.1798      1.00000
      3      -7.8128      1.00000
      4      -5.9495      1.00000
      5      -3.4796      1.00000
      6      -0.7527      1.00000
      7       2.5095      1.00000
      8       5.3120     -0.00000
      9       5.9764     -0.00000
     10       8.4879     -0.00000
     11       8.5541     -0.00000
     12      10.9923      0.00000
     13      11.0307      0.00000
     14      11.5483      0.00000
     15      11.7036      0.00000
     16      12.5804      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1311      1.00000
      2      -9.1798      1.00000
      3      -7.8128      1.00000
      4      -5.9495      1.00000
      5      -3.4796      1.00000
      6      -0.7527      1.00000
      7       2.5095      1.00000
      8       5.3120     -0.00000
      9       5.9764     -0.00000
     10       8.4879     -0.00000
     11       8.5541     -0.00000
     12      10.9923      0.00000
     13      11.0307      0.00000
     14      11.5482      0.00000
     15      11.7045      0.00000
     16      12.5531      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1397      1.00000
      2      -8.1856      1.00000
      3      -6.8135      1.00000
      4      -4.9454      1.00000
      5      -2.4624      1.00000
      6       0.2372      1.00000
      7       3.4362     -0.00444
      8       6.0031     -0.00000
      9       6.7250     -0.00000
     10       7.2981     -0.00000
     11       7.9318     -0.00000
     12       8.9688      0.00000
     13       9.1729      0.00000
     14       9.5905      0.00000
     15       9.8169      0.00000
     16      10.2737      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1397      1.00000
      2      -8.1856      1.00000
      3      -6.8135      1.00000
      4      -4.9454      1.00000
      5      -2.4624      1.00000
      6       0.2372      1.00000
      7       3.4362     -0.00444
      8       6.0031     -0.00000
      9       6.7250     -0.00000
     10       7.2981     -0.00000
     11       7.9318     -0.00000
     12       8.9688      0.00000
     13       9.1729      0.00000
     14       9.5905      0.00000
     15       9.8170      0.00000
     16      10.2729      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1397      1.00000
      2      -8.1856      1.00000
      3      -6.8135      1.00000
      4      -4.9454      1.00000
      5      -2.4624      1.00000
      6       0.2372      1.00000
      7       3.4362     -0.00444
      8       6.0031     -0.00000
      9       6.7250     -0.00000
     10       7.2981     -0.00000
     11       7.9318     -0.00000
     12       8.9688      0.00000
     13       9.1729      0.00000
     14       9.5905      0.00000
     15       9.8169      0.00000
     16      10.2702      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1397      1.00000
      2      -8.1856      1.00000
      3      -6.8135      1.00000
      4      -4.9454      1.00000
      5      -2.4624      1.00000
      6       0.2372      1.00000
      7       3.4362     -0.00444
      8       6.0031     -0.00000
      9       6.7250     -0.00000
     10       7.2981     -0.00000
     11       7.9318     -0.00000
     12       8.9688      0.00000
     13       9.1729      0.00000
     14       9.5905      0.00000
     15       9.8169      0.00000
     16      10.2696      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1397      1.00000
      2      -8.1856      1.00000
      3      -6.8135      1.00000
      4      -4.9454      1.00000
      5      -2.4624      1.00000
      6       0.2372      1.00000
      7       3.4362     -0.00444
      8       6.0031     -0.00000
      9       6.7250     -0.00000
     10       7.2981     -0.00000
     11       7.9318     -0.00000
     12       8.9688      0.00000
     13       9.1729      0.00000
     14       9.5905      0.00000
     15       9.8170      0.00000
     16      10.2692      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1397      1.00000
      2      -8.1856      1.00000
      3      -6.8135      1.00000
      4      -4.9454      1.00000
      5      -2.4624      1.00000
      6       0.2372      1.00000
      7       3.4362     -0.00444
      8       6.0031     -0.00000
      9       6.7250     -0.00000
     10       7.2981     -0.00000
     11       7.9318     -0.00000
     12       8.9688      0.00000
     13       9.1729      0.00000
     14       9.5905      0.00000
     15       9.8170      0.00000
     16      10.2695      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6504      1.00000
      2      -6.6917      1.00000
      3      -5.3128      1.00000
      4      -3.4434      1.00000
      5      -0.9670      1.00000
      6       1.6262      1.00000
      7       3.1962      0.77054
      8       4.2358     -0.00000
      9       5.1367     -0.00000
     10       5.6183     -0.00000
     11       7.1681     -0.00000
     12       7.5044     -0.00000
     13       8.0407     -0.00000
     14       8.5049     -0.00000
     15       9.0420      0.00000
     16       9.6455      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6504      1.00000
      2      -6.6917      1.00000
      3      -5.3128      1.00000
      4      -3.4434      1.00000
      5      -0.9670      1.00000
      6       1.6262      1.00000
      7       3.1962      0.77054
      8       4.2358     -0.00000
      9       5.1367     -0.00000
     10       5.6183     -0.00000
     11       7.1681     -0.00000
     12       7.5044     -0.00000
     13       8.0407     -0.00000
     14       8.5049     -0.00000
     15       9.0420      0.00000
     16       9.6468      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6504      1.00000
      2      -6.6917      1.00000
      3      -5.3128      1.00000
      4      -3.4434      1.00000
      5      -0.9670      1.00000
      6       1.6262      1.00000
      7       3.1962      0.77054
      8       4.2358     -0.00000
      9       5.1367     -0.00000
     10       5.6183     -0.00000
     11       7.1681     -0.00000
     12       7.5044     -0.00000
     13       8.0407     -0.00000
     14       8.5049     -0.00000
     15       9.0420      0.00000
     16       9.6454      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6504      1.00000
      2      -6.6917      1.00000
      3      -5.3128      1.00000
      4      -3.4434      1.00000
      5      -0.9670      1.00000
      6       1.6262      1.00000
      7       3.1962      0.77054
      8       4.2358     -0.00000
      9       5.1367     -0.00000
     10       5.6183     -0.00000
     11       7.1681     -0.00000
     12       7.5044     -0.00000
     13       8.0407     -0.00000
     14       8.5049     -0.00000
     15       9.0420      0.00000
     16       9.6456      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6504      1.00000
      2      -6.6917      1.00000
      3      -5.3128      1.00000
      4      -3.4434      1.00000
      5      -0.9670      1.00000
      6       1.6262      1.00000
      7       3.1962      0.77054
      8       4.2358     -0.00000
      9       5.1367     -0.00000
     10       5.6183     -0.00000
     11       7.1681     -0.00000
     12       7.5044     -0.00000
     13       8.0407     -0.00000
     14       8.5049     -0.00000
     15       9.0420      0.00000
     16       9.6455      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6504      1.00000
      2      -6.6917      1.00000
      3      -5.3128      1.00000
      4      -3.4434      1.00000
      5      -0.9670      1.00000
      6       1.6262      1.00000
      7       3.1962      0.77054
      8       4.2358     -0.00000
      9       5.1367     -0.00000
     10       5.6183     -0.00000
     11       7.1681     -0.00000
     12       7.5044     -0.00000
     13       8.0407     -0.00000
     14       8.5049     -0.00000
     15       9.0420      0.00000
     16       9.6458      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6592      1.00000
      2      -4.6951      1.00000
      3      -3.3142      1.00000
      4      -1.4817      1.00000
      5      -0.2378      1.00000
      6       0.4819      1.00000
      7       1.3412      1.00000
      8       2.4252      1.00000
      9       3.7934     -0.00058
     10       4.1031     -0.00000
     11       6.2547     -0.00000
     12       6.7162     -0.00000
     13       7.7223     -0.00000
     14       8.4611     -0.00000
     15       8.9434      0.00000
     16       9.4186      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6592      1.00000
      2      -4.6951      1.00000
      3      -3.3142      1.00000
      4      -1.4817      1.00000
      5      -0.2378      1.00000
      6       0.4819      1.00000
      7       1.3412      1.00000
      8       2.4252      1.00000
      9       3.7934     -0.00058
     10       4.1031     -0.00000
     11       6.2547     -0.00000
     12       6.7162     -0.00000
     13       7.7223     -0.00000
     14       8.4612     -0.00000
     15       8.9447      0.00000
     16       9.6607      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6592      1.00000
      2      -4.6951      1.00000
      3      -3.3142      1.00000
      4      -1.4817      1.00000
      5      -0.2378      1.00000
      6       0.4819      1.00000
      7       1.3412      1.00000
      8       2.4252      1.00000
      9       3.7934     -0.00058
     10       4.1031     -0.00000
     11       6.2547     -0.00000
     12       6.7162     -0.00000
     13       7.7223     -0.00000
     14       8.4611     -0.00000
     15       8.9434      0.00000
     16       9.3998      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6592      1.00000
      2      -4.6951      1.00000
      3      -3.3142      1.00000
      4      -1.4817      1.00000
      5      -0.2378      1.00000
      6       0.4819      1.00000
      7       1.3412      1.00000
      8       2.4252      1.00000
      9       3.7934     -0.00058
     10       4.1031     -0.00000
     11       6.2547     -0.00000
     12       6.7162     -0.00000
     13       7.7223     -0.00000
     14       8.4611     -0.00000
     15       8.9434      0.00000
     16       9.3975      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6592      1.00000
      2      -4.6951      1.00000
      3      -3.3142      1.00000
      4      -1.4817      1.00000
      5      -0.2378      1.00000
      6       0.4819      1.00000
      7       1.3412      1.00000
      8       2.4252      1.00000
      9       3.7934     -0.00058
     10       4.1031     -0.00000
     11       6.2547     -0.00000
     12       6.7162     -0.00000
     13       7.7223     -0.00000
     14       8.4611     -0.00000
     15       8.9434      0.00000
     16       9.4168      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6592      1.00000
      2      -4.6951      1.00000
      3      -3.3142      1.00000
      4      -1.4817      1.00000
      5      -0.2378      1.00000
      6       0.4819      1.00000
      7       1.3412      1.00000
      8       2.4252      1.00000
      9       3.7934     -0.00058
     10       4.1031     -0.00000
     11       6.2547     -0.00000
     12       6.7162     -0.00000
     13       7.7223     -0.00000
     14       8.4611     -0.00000
     15       8.9434      0.00000
     16       9.6329      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1806      1.00000
      2      -3.1533      1.00000
      3      -2.2136      1.00000
      4      -2.2074      1.00000
      5      -1.0722      1.00000
      6      -0.6789      1.00000
      7       0.8329      1.00000
      8       1.5919      1.00000
      9       3.5897     -0.02173
     10       3.7413     -0.00189
     11       5.8325     -0.00000
     12       6.2210     -0.00000
     13       7.3899     -0.00000
     14       8.1868     -0.00000
     15       9.0142      0.00000
     16       9.2979      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1806      1.00000
      2      -3.1533      1.00000
      3      -2.2136      1.00000
      4      -2.2074      1.00000
      5      -1.0722      1.00000
      6      -0.6789      1.00000
      7       0.8329      1.00000
      8       1.5919      1.00000
      9       3.5897     -0.02173
     10       3.7413     -0.00189
     11       5.8325     -0.00000
     12       6.2210     -0.00000
     13       7.3899     -0.00000
     14       8.1868     -0.00000
     15       9.0142      0.00000
     16       9.2978      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1806      1.00000
      2      -3.1533      1.00000
      3      -2.2136      1.00000
      4      -2.2074      1.00000
      5      -1.0722      1.00000
      6      -0.6789      1.00000
      7       0.8329      1.00000
      8       1.5919      1.00000
      9       3.5897     -0.02173
     10       3.7413     -0.00189
     11       5.8325     -0.00000
     12       6.2210     -0.00000
     13       7.3899     -0.00000
     14       8.1868     -0.00000
     15       9.0142      0.00000
     16       9.2971      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8987      1.00000
      2      -6.9410      1.00000
      3      -5.5630      1.00000
      4      -3.6933      1.00000
      5      -1.2102      1.00000
      6       1.4363      1.00000
      7       4.3321     -0.00000
      8       5.4771     -0.00000
      9       5.8706     -0.00000
     10       6.5062     -0.00000
     11       6.8095     -0.00000
     12       7.3087     -0.00000
     13       7.7852     -0.00000
     14       7.8901     -0.00000
     15       8.0290     -0.00000
     16       9.6244      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8987      1.00000
      2      -6.9410      1.00000
      3      -5.5630      1.00000
      4      -3.6933      1.00000
      5      -1.2102      1.00000
      6       1.4363      1.00000
      7       4.3321     -0.00000
      8       5.4771     -0.00000
      9       5.8706     -0.00000
     10       6.5062     -0.00000
     11       6.8095     -0.00000
     12       7.3087     -0.00000
     13       7.7852     -0.00000
     14       7.8901     -0.00000
     15       8.0290     -0.00000
     16       9.6126      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8987      1.00000
      2      -6.9410      1.00000
      3      -5.5630      1.00000
      4      -3.6933      1.00000
      5      -1.2102      1.00000
      6       1.4363      1.00000
      7       4.3321     -0.00000
      8       5.4771     -0.00000
      9       5.8706     -0.00000
     10       6.5062     -0.00000
     11       6.8095     -0.00000
     12       7.3087     -0.00000
     13       7.7852     -0.00000
     14       7.8901     -0.00000
     15       8.0290     -0.00000
     16       9.4368      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1566      1.00000
      2      -5.1947      1.00000
      3      -3.8119      1.00000
      4      -1.9568      1.00000
      5       0.4382      1.00000
      6       1.9353      1.00000
      7       2.7884      1.00196
      8       3.5293     -0.03407
      9       4.4484     -0.00000
     10       4.6250     -0.00000
     11       5.5073     -0.00000
     12       6.0746     -0.00000
     13       6.6519     -0.00000
     14       7.1728     -0.00000
     15       8.4604     -0.00000
     16       8.8313      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1566      1.00000
      2      -5.1947      1.00000
      3      -3.8119      1.00000
      4      -1.9568      1.00000
      5       0.4382      1.00000
      6       1.9353      1.00000
      7       2.7884      1.00196
      8       3.5293     -0.03407
      9       4.4484     -0.00000
     10       4.6250     -0.00000
     11       5.5073     -0.00000
     12       6.0746     -0.00000
     13       6.6519     -0.00000
     14       7.1728     -0.00000
     15       8.4885     -0.00000
     16       8.9144      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1566      1.00000
      2      -5.1947      1.00000
      3      -3.8119      1.00000
      4      -1.9568      1.00000
      5       0.4382      1.00000
      6       1.9353      1.00000
      7       2.7884      1.00196
      8       3.5293     -0.03407
      9       4.4484     -0.00000
     10       4.6250     -0.00000
     11       5.5073     -0.00000
     12       6.0746     -0.00000
     13       6.6519     -0.00000
     14       7.1728     -0.00000
     15       8.4729     -0.00000
     16       8.8623      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1566      1.00000
      2      -5.1947      1.00000
      3      -3.8119      1.00000
      4      -1.9568      1.00000
      5       0.4382      1.00000
      6       1.9353      1.00000
      7       2.7884      1.00196
      8       3.5293     -0.03407
      9       4.4484     -0.00000
     10       4.6250     -0.00000
     11       5.5073     -0.00000
     12       6.0746     -0.00000
     13       6.6519     -0.00000
     14       7.1728     -0.00000
     15       8.4605     -0.00000
     16       8.8283      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1566      1.00000
      2      -5.1947      1.00000
      3      -3.8119      1.00000
      4      -1.9568      1.00000
      5       0.4382      1.00000
      6       1.9353      1.00000
      7       2.7884      1.00196
      8       3.5293     -0.03407
      9       4.4484     -0.00000
     10       4.6250     -0.00000
     11       5.5073     -0.00000
     12       6.0746     -0.00000
     13       6.6519     -0.00000
     14       7.1728     -0.00000
     15       8.4628     -0.00000
     16       8.9696      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1566      1.00000
      2      -5.1947      1.00000
      3      -3.8119      1.00000
      4      -1.9568      1.00000
      5       0.4382      1.00000
      6       1.9353      1.00000
      7       2.7884      1.00196
      8       3.5293     -0.03407
      9       4.4484     -0.00000
     10       4.6250     -0.00000
     11       5.5073     -0.00000
     12       6.0746     -0.00000
     13       6.6519     -0.00000
     14       7.1728     -0.00000
     15       8.4650     -0.00000
     16       8.8426      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9104      1.00000
      2      -2.9499      1.00000
      3      -1.5879      1.00000
      4      -1.1786      1.00000
      5      -0.3253      1.00000
      6       0.1960      1.00000
      7       1.3177      1.00000
      8       2.8119      1.00316
      9       3.1838      0.81077
     10       4.1031     -0.00000
     11       4.8343     -0.00000
     12       5.6178     -0.00000
     13       5.8967     -0.00000
     14       6.7906     -0.00000
     15       7.9212     -0.00000
     16       8.2886     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9104      1.00000
      2      -2.9499      1.00000
      3      -1.5879      1.00000
      4      -1.1786      1.00000
      5      -0.3253      1.00000
      6       0.1960      1.00000
      7       1.3177      1.00000
      8       2.8119      1.00316
      9       3.1838      0.81077
     10       4.1031     -0.00000
     11       4.8343     -0.00000
     12       5.6178     -0.00000
     13       5.8967     -0.00000
     14       6.7906     -0.00000
     15       7.9212     -0.00000
     16       8.3289     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9104      1.00000
      2      -2.9499      1.00000
      3      -1.5879      1.00000
      4      -1.1786      1.00000
      5      -0.3253      1.00000
      6       0.1960      1.00000
      7       1.3177      1.00000
      8       2.8119      1.00316
      9       3.1838      0.81077
     10       4.1031     -0.00000
     11       4.8343     -0.00000
     12       5.6178     -0.00000
     13       5.8967     -0.00000
     14       6.7906     -0.00000
     15       7.9212     -0.00000
     16       8.2952     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9104      1.00000
      2      -2.9499      1.00000
      3      -1.5879      1.00000
      4      -1.1786      1.00000
      5      -0.3253      1.00000
      6       0.1960      1.00000
      7       1.3177      1.00000
      8       2.8119      1.00316
      9       3.1838      0.81077
     10       4.1031     -0.00000
     11       4.8343     -0.00000
     12       5.6178     -0.00000
     13       5.8967     -0.00000
     14       6.7906     -0.00000
     15       7.9214     -0.00000
     16       8.3987     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9104      1.00000
      2      -2.9499      1.00000
      3      -1.5879      1.00000
      4      -1.1786      1.00000
      5      -0.3253      1.00000
      6       0.1960      1.00000
      7       1.3177      1.00000
      8       2.8119      1.00316
      9       3.1838      0.81077
     10       4.1031     -0.00000
     11       4.8343     -0.00000
     12       5.6178     -0.00000
     13       5.8967     -0.00000
     14       6.7906     -0.00000
     15       7.9213     -0.00000
     16       8.3419     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9104      1.00000
      2      -2.9499      1.00000
      3      -1.5879      1.00000
      4      -1.1786      1.00000
      5      -0.3253      1.00000
      6       0.1960      1.00000
      7       1.3177      1.00000
      8       2.8119      1.00316
      9       3.1838      0.81077
     10       4.1031     -0.00000
     11       4.8343     -0.00000
     12       5.6178     -0.00000
     13       5.8967     -0.00000
     14       6.7906     -0.00000
     15       7.9238     -0.00000
     16       8.3484     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1582      1.00000
      2      -3.1978      1.00000
      3      -1.8240      1.00000
      4      -0.0500      1.00000
      5       1.2344      1.00000
      6       1.2438      1.00000
      7       1.7681      1.00000
      8       2.1879      1.00000
      9       2.9280      1.01941
     10       3.4481     -0.01518
     11       4.2101     -0.00000
     12       5.3061     -0.00000
     13       5.3645     -0.00000
     14       6.0276     -0.00000
     15       7.8696     -0.00000
     16       7.9257     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1582      1.00000
      2      -3.1978      1.00000
      3      -1.8240      1.00000
      4      -0.0500      1.00000
      5       1.2344      1.00000
      6       1.2438      1.00000
      7       1.7681      1.00000
      8       2.1879      1.00000
      9       2.9280      1.01941
     10       3.4481     -0.01518
     11       4.2101     -0.00000
     12       5.3061     -0.00000
     13       5.3645     -0.00000
     14       6.0276     -0.00000
     15       7.8614     -0.00000
     16       7.9197     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1582      1.00000
      2      -3.1978      1.00000
      3      -1.8240      1.00000
      4      -0.0500      1.00000
      5       1.2344      1.00000
      6       1.2438      1.00000
      7       1.7681      1.00000
      8       2.1879      1.00000
      9       2.9280      1.01941
     10       3.4481     -0.01518
     11       4.2101     -0.00000
     12       5.3061     -0.00000
     13       5.3645     -0.00000
     14       6.0276     -0.00000
     15       7.8686     -0.00000
     16       7.9193     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6802      1.00000
      2      -1.6499      1.00000
      3      -0.7464      1.00000
      4      -0.7119      1.00000
      5       0.3781      1.00000
      6       0.7464      1.00000
      7       1.0344      1.00000
      8       1.7890      1.00000
      9       2.3312      1.00000
     10       2.5954      1.00001
     11       3.9172     -0.00002
     12       5.2047     -0.00000
     13       5.4338     -0.00000
     14       5.6134     -0.00000
     15       7.3059     -0.00000
     16       7.6549     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6802      1.00000
      2      -1.6499      1.00000
      3      -0.7464      1.00000
      4      -0.7119      1.00000
      5       0.3781      1.00000
      6       0.7464      1.00000
      7       1.0344      1.00000
      8       1.7890      1.00000
      9       2.3312      1.00000
     10       2.5954      1.00001
     11       3.9172     -0.00002
     12       5.2047     -0.00000
     13       5.4338     -0.00000
     14       5.6134     -0.00000
     15       7.3059     -0.00000
     16       7.6343     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6802      1.00000
      2      -1.6499      1.00000
      3      -0.7464      1.00000
      4      -0.7119      1.00000
      5       0.3781      1.00000
      6       0.7464      1.00000
      7       1.0344      1.00000
      8       1.7890      1.00000
      9       2.3312      1.00000
     10       2.5954      1.00001
     11       3.9172     -0.00002
     12       5.2047     -0.00000
     13       5.4338     -0.00000
     14       5.6134     -0.00000
     15       7.3057     -0.00000
     16       7.6386     -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
  8.063  13.763  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.763  23.488  -0.000  -0.004   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.063  13.763   0.000  -0.002  -0.000   0.000  -0.006   0.000
 13.763  23.488   0.000  -0.004  -0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.281 -62.106   0.000  -0.074  -0.000  -0.000  -0.024   0.000
-62.106  33.172  -0.000   0.031   0.000   0.000   0.014  -0.000
  0.000  -0.000   2.118   0.000  -0.000  -0.328  -0.000   0.000
 -0.074   0.031   0.000   1.655  -0.000  -0.000  -0.255  -0.000
 -0.000   0.000  -0.000  -0.000   2.118   0.000   0.000  -0.328
 -0.000   0.000  -0.328  -0.000   0.000   0.051  -0.000  -0.000
 -0.024   0.014  -0.000  -0.255   0.000  -0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.328  -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      0.0011: real time      0.0011
    FORHF :  cpu time    196.7376: real time    197.4219
    FORNL :  cpu time      0.2620: real time      0.2639
    FORCOR:  cpu time      1.2519: real time      1.2548
    OFIELD:  cpu time      0.0002: real time      0.0002

 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
 -----------------------------------------------------------------------------------------------
   -.644E-05 -.123E-06 0.183E+03   0.508E-13 0.260E-13 -.182E+03   0.749E-05 -.459E-07 -.123E+01
   0.102E-05 0.254E-05 0.918E+02   -.457E-15 0.313E-14 -.919E+02   -.192E-05 -.274E-05 0.259E+00
   -.135E-06 -.513E-05 -.612E+00   -.149E-12 -.857E-13 0.630E+00   0.249E-05 0.588E-05 -.166E-01
   0.548E-05 -.200E-05 -.932E+02   0.139E-12 0.802E-13 0.932E+02   -.555E-05 0.505E-05 0.468E-01
   -.539E-05 0.560E-06 -.181E+03   -.358E-13 -.202E-13 0.181E+03   0.667E-05 -.160E-05 0.934E+00
 -----------------------------------------------------------------------------------------------
   -.766E-05 -.546E-05 0.257E-01   0.439E-14 0.346E-14 0.000E+00   0.917E-05 0.653E-05 -.811E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000001     -0.091823
      0.00000      0.00000      2.33311        -0.000001     -0.000001      0.136921
      1.42873      0.82488      4.64464         0.000001     -0.000000     -0.001587
      2.85746      1.64976      6.95406        -0.000001      0.000003     -0.009562
      0.00000      0.00000      9.34390         0.000001     -0.000001     -0.033949
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000001      0.017637


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88786359 eV

  energy  without entropy=      -13.88823411  energy(sigma->0) =      -13.88798710
 
 d Force =-0.9552486E-04[-0.107E-03,-0.844E-04]  d Energy =-0.1059112E-03 0.104E-04
 d Force = 0.6750560E+00[ 0.675E+00, 0.675E+00]  d Ewald  = 0.6750560E+00-0.929E-08


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


    POTLOK:  cpu time      1.2544: real time      1.2574


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.601E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  14.0198
 eigenvalue spectrum of G is 14.0198


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


    WAVPRE:  cpu time      0.0041: real time      0.0650
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0595: real time      0.0597
    POTLOK:  cpu time      1.2541: real time      1.2571
    EDDIAG:  cpu time    252.0358: real time    252.9462
    CHARGE:  cpu time      0.1418: real time      0.1424
 writing wavefunctions
     LOOP+:  cpu time   3250.0911: real time   3262.3813


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


    POTLOK:  cpu time      0.4564: real time      0.4580
    SETDIJ:  cpu time      0.7968: real time      0.7984
    TRIAL :  cpu time    252.0291: real time    252.9688
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1417: real time      0.1423
    --------------------------------------------
      LOOP:  cpu time    253.4289: real time    254.4324

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2199080E-02  (-0.4304703E-02)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0010926 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.49661709
  -Hartree energ DENC   =      -708.81034758
  -exchange      EXHF   =        33.33645572
  -V(xc)+E(xc)   XCENC  =       -83.53211018
  PAW double counting   =    101684.76113293  -101583.80861747
  entropy T*S    EENTRO =         0.00081930
  eigenvalues    EBANDS =       -34.91099685
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88566241 eV

  energy without entropy =      -13.88648172  energy(sigma->0) =      -13.88593551
  exchange ACFDT corr.  =        -0.00255534  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4566: real time      0.4581
    SETDIJ:  cpu time      0.7988: real time      0.8004
    TRIAL :  cpu time    252.5960: real time    253.5577
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1427: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time    253.9968: real time    254.9623

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5600850E-05  (-0.4000630E-02)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0010855 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.49661709
  -Hartree energ DENC   =      -708.99828251
  -exchange      EXHF   =        33.33758330
  -V(xc)+E(xc)   XCENC  =       -83.53172544
  PAW double counting   =    101688.42439409  -101587.47188094
  entropy T*S    EENTRO =         0.00087100
  eigenvalues    EBANDS =       -34.72457714
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88566801 eV

  energy without entropy =      -13.88653902  energy(sigma->0) =      -13.88595835
  exchange ACFDT corr.  =        -0.00256253  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4556: real time      0.4570
    SETDIJ:  cpu time      0.7986: real time      0.8003
    TRIAL :  cpu time    253.4679: real time    254.4305
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1427: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time    254.8673: real time    255.8337

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1619466E-02  (-0.3980335E-03)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0010777 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.49661709
  -Hartree energ DENC   =      -709.15835250
  -exchange      EXHF   =        33.33896454
  -V(xc)+E(xc)   XCENC  =       -83.53129903
  PAW double counting   =    101690.35248634  -101589.40004958
  entropy T*S    EENTRO =         0.00085798
  eigenvalues    EBANDS =       -34.56790960
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88728748 eV

  energy without entropy =      -13.88814546  energy(sigma->0) =      -13.88757347
  exchange ACFDT corr.  =        -0.00262636  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4564: real time      0.4578
    SETDIJ:  cpu time      0.7989: real time      0.8006
    TRIAL :  cpu time    250.8941: real time    251.8513
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1429: real time      0.1436
    --------------------------------------------
      LOOP:  cpu time    252.2949: real time    253.2560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3323104E-03  (-0.6885535E-03)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0010714 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.49661709
  -Hartree energ DENC   =      -709.10589959
  -exchange      EXHF   =        33.33937522
  -V(xc)+E(xc)   XCENC  =       -83.53118086
  PAW double counting   =    101692.59673985  -101591.64427120
  entropy T*S    EENTRO =         0.00083171
  eigenvalues    EBANDS =       -34.62124251
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88761979 eV

  energy without entropy =      -13.88845150  energy(sigma->0) =      -13.88789702
  exchange ACFDT corr.  =        -0.00254081  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4555: real time      0.4569
    SETDIJ:  cpu time      0.7974: real time      0.7990
    TRIAL :  cpu time    254.0442: real time    255.0122
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1425: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time    255.4423: real time    256.4141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8487150E-04  (-0.6111496E-03)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0010655 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.49661709
  -Hartree energ DENC   =      -709.02958746
  -exchange      EXHF   =        33.33937577
  -V(xc)+E(xc)   XCENC  =       -83.53119285
  PAW double counting   =    101694.22109331  -101593.26854679
  entropy T*S    EENTRO =         0.00085049
  eigenvalues    EBANDS =       -34.69767968
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88770466 eV

  energy without entropy =      -13.88855515  energy(sigma->0) =      -13.88798816
  exchange ACFDT corr.  =        -0.00254581  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4589
    SETDIJ:  cpu time      0.8014: real time      0.8030
    TRIAL :  cpu time    253.7999: real time    254.7713
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1427: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time    255.2040: real time    256.1792

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2572253E-03  (-0.7638790E-04)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0010609 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.49661709
  -Hartree energ DENC   =      -709.06132345
  -exchange      EXHF   =        33.33956499
  -V(xc)+E(xc)   XCENC  =       -83.53114654
  PAW double counting   =    101695.26360640  -101594.31108118
  entropy T*S    EENTRO =         0.00085932
  eigenvalues    EBANDS =       -34.66643393
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88796188 eV

  energy without entropy =      -13.88882121  energy(sigma->0) =      -13.88824833
  exchange ACFDT corr.  =        -0.00264266  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4566: real time      0.4581
    SETDIJ:  cpu time      0.7985: real time      0.8001
    TRIAL :  cpu time    253.5556: real time    254.5157
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1426: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time    254.9559: real time    255.9197

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6316861E-04  (-0.1014537E-03)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0010575 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.49661709
  -Hartree energ DENC   =      -709.08987292
  -exchange      EXHF   =        33.33959609
  -V(xc)+E(xc)   XCENC  =       -83.53114063
  PAW double counting   =    101696.26506511  -101595.31250465
  entropy T*S    EENTRO =         0.00085550
  eigenvalues    EBANDS =       -34.63802871
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88802505 eV

  energy without entropy =      -13.88888055  energy(sigma->0) =      -13.88831022
  exchange ACFDT corr.  =        -0.00252922  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4568: real time      0.4582
    SETDIJ:  cpu time      0.8004: real time      0.8020
    TRIAL :  cpu time    253.4597: real time    254.4167
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1414: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time    254.8609: real time    255.8217

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1987687E-04  (-0.9682828E-04)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0010545 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.49661709
  -Hartree energ DENC   =      -709.07653009
  -exchange      EXHF   =        33.33948090
  -V(xc)+E(xc)   XCENC  =       -83.53117887
  PAW double counting   =    101696.79843564  -101595.84584904
  entropy T*S    EENTRO =         0.00085837
  eigenvalues    EBANDS =       -34.65126030
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88804493 eV

  energy without entropy =      -13.88890330  energy(sigma->0) =      -13.88833105
  exchange ACFDT corr.  =        -0.00253017  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4584
    SETDIJ:  cpu time      0.8002: real time      0.8018
    TRIAL :  cpu time    253.7898: real time    254.7569
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1433: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time    255.1929: real time    256.1638

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4404842E-04  (-0.1883000E-04)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0010518 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.49661709
  -Hartree energ DENC   =      -709.06004327
  -exchange      EXHF   =        33.33942592
  -V(xc)+E(xc)   XCENC  =       -83.53120274
  PAW double counting   =    101697.23295892  -101596.28035522
  entropy T*S    EENTRO =         0.00085836
  eigenvalues    EBANDS =       -34.66773230
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88808898 eV

  energy without entropy =      -13.88894734  energy(sigma->0) =      -13.88837510
  exchange ACFDT corr.  =        -0.00252861  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4585
    SETDIJ:  cpu time      0.7984: real time      0.8000
    TRIAL :  cpu time    253.1743: real time    254.1412
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1427: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time    254.5751: real time    255.5458

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1616470E-04  (-0.1855602E-04)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0010493 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.49661709
  -Hartree energ DENC   =      -709.05230085
  -exchange      EXHF   =        33.33941260
  -V(xc)+E(xc)   XCENC  =       -83.53120978
  PAW double counting   =    101698.54013110  -101597.58751030
  entropy T*S    EENTRO =         0.00085960
  eigenvalues    EBANDS =       -34.67548761
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88810514 eV

  energy without entropy =      -13.88896475  energy(sigma->0) =      -13.88839168
  exchange ACFDT corr.  =        -0.00252810  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4565: real time      0.4578
    SETDIJ:  cpu time      0.8039: real time      0.8055
    TRIAL :  cpu time    251.6929: real time    252.6421
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1426: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time    253.0986: real time    254.0515

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7124414E-05  (-0.1660197E-04)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0010464 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.49661709
  -Hartree energ DENC   =      -709.05926849
  -exchange      EXHF   =        33.33945202
  -V(xc)+E(xc)   XCENC  =       -83.53119740
  PAW double counting   =    101700.66707478  -101599.71443538
  entropy T*S    EENTRO =         0.00086449
  eigenvalues    EBANDS =       -34.66859874
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88811227 eV

  energy without entropy =      -13.88897676  energy(sigma->0) =      -13.88840043
  exchange ACFDT corr.  =        -0.00252740  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4562: real time      0.4576
    SETDIJ:  cpu time      0.7987: real time      0.8003
    TRIAL :  cpu time    253.0799: real time    254.0407
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    251.8424: real time    252.8054
    CHARGE:  cpu time      0.1416: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time    506.3215: real time    508.2490

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8622593E-05  (-0.4262345E-05)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0010437 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.49661709
  -Hartree energ DENC   =      -709.07042914
  -exchange      EXHF   =        33.33952815
  -V(xc)+E(xc)   XCENC  =       -83.53117901
  PAW double counting   =    101703.36755595  -101602.41492258
  entropy T*S    EENTRO =         0.00086527
  eigenvalues    EBANDS =       -34.65752717
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88812089 eV

  energy without entropy =      -13.88898616  energy(sigma->0) =      -13.88840931
  exchange ACFDT corr.  =        -0.00252558  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0137


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7896       2 -69.6898       3 -69.7553       4 -69.7122       5 -69.8348
 
 
 
 E-fermi :   3.2593     XC(G=0):  -5.1112     alpha+bet : -8.9779

 Fermi energy:         3.2593228150

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8827      1.00000
      2      -9.9261      1.00000
      3      -8.5630      1.00000
      4      -6.7068      1.00000
      5      -4.2434      1.00000
      6      -1.5029      1.00000
      7       1.7679      1.00000
      8       4.6728     -0.00000
      9       5.3583     -0.00000
     10       7.9104     -0.00000
     11       8.0069     -0.00000
     12      11.8878      0.00000
     13      12.2073      0.00000
     14      16.0624      0.00000
     15      16.0789      0.00000
     16      16.1185      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6351      1.00000
      2      -9.6778      1.00000
      3      -8.3134      1.00000
      4      -6.4554      1.00000
      5      -3.9868      1.00000
      6      -1.2521      1.00000
      7       2.0222      1.00000
      8       4.8908     -0.00000
      9       5.5660     -0.00000
     10       8.1098     -0.00000
     11       8.2026     -0.00000
     12      12.0250      0.00000
     13      12.3056      0.00000
     14      12.8304      0.00000
     15      13.6142      0.00000
     16      14.1789      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6351      1.00000
      2      -9.6778      1.00000
      3      -8.3134      1.00000
      4      -6.4554      1.00000
      5      -3.9868      1.00000
      6      -1.2521      1.00000
      7       2.0222      1.00000
      8       4.8908     -0.00000
      9       5.5660     -0.00000
     10       8.1098     -0.00000
     11       8.2026     -0.00000
     12      12.0250      0.00000
     13      12.3056      0.00000
     14      12.8304      0.00000
     15      13.6142      0.00000
     16      14.1885      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6351      1.00000
      2      -9.6778      1.00000
      3      -8.3134      1.00000
      4      -6.4554      1.00000
      5      -3.9868      1.00000
      6      -1.2521      1.00000
      7       2.0222      1.00000
      8       4.8908     -0.00000
      9       5.5660     -0.00000
     10       8.1098     -0.00000
     11       8.2026     -0.00000
     12      12.0250      0.00000
     13      12.3056      0.00000
     14      12.8304      0.00000
     15      13.6143      0.00000
     16      14.3621      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8919      1.00000
      2      -8.9326      1.00000
      3      -7.5644      1.00000
      4      -5.7018      1.00000
      5      -3.2196      1.00000
      6      -0.5032      1.00000
      7       2.7577      1.00110
      8       5.5156     -0.00000
      9       6.1798     -0.00000
     10       8.3883     -0.00000
     11       8.7469      0.00000
     12       9.2821      0.00000
     13       9.7414      0.00000
     14      10.8174      0.00000
     15      12.2812      0.00000
     16      12.6279      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8919      1.00000
      2      -8.9326      1.00000
      3      -7.5644      1.00000
      4      -5.7018      1.00000
      5      -3.2196      1.00000
      6      -0.5032      1.00000
      7       2.7577      1.00110
      8       5.5156     -0.00000
      9       6.1798     -0.00000
     10       8.3883     -0.00000
     11       8.7469      0.00000
     12       9.2821      0.00000
     13       9.7414      0.00000
     14      10.8174      0.00000
     15      12.3484      0.00000
     16      12.6295      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8919      1.00000
      2      -8.9326      1.00000
      3      -7.5644      1.00000
      4      -5.7018      1.00000
      5      -3.2196      1.00000
      6      -0.5032      1.00000
      7       2.7577      1.00110
      8       5.5156     -0.00000
      9       6.1798     -0.00000
     10       8.3883     -0.00000
     11       8.7469      0.00000
     12       9.2821      0.00000
     13       9.7414      0.00000
     14      10.8174      0.00000
     15      12.2807      0.00000
     16      12.6277      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6524      1.00000
      2      -7.6893      1.00000
      3      -6.3148      1.00000
      4      -4.4473      1.00000
      5      -1.9537      1.00000
      6       0.7192      1.00000
      7       3.7608     -0.00113
      8       5.0240     -0.00000
      9       5.9814     -0.00000
     10       6.7168     -0.00000
     11       7.1845     -0.00000
     12       7.3368     -0.00000
     13       8.8070      0.00000
     14       9.7213      0.00000
     15       9.9674      0.00000
     16      10.9775      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6524      1.00000
      2      -7.6893      1.00000
      3      -6.3148      1.00000
      4      -4.4473      1.00000
      5      -1.9537      1.00000
      6       0.7192      1.00000
      7       3.7608     -0.00113
      8       5.0240     -0.00000
      9       5.9814     -0.00000
     10       6.7168     -0.00000
     11       7.1845     -0.00000
     12       7.3368     -0.00000
     13       8.8070      0.00000
     14       9.7213      0.00000
     15       9.9674      0.00000
     16      10.8762      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6524      1.00000
      2      -7.6893      1.00000
      3      -6.3148      1.00000
      4      -4.4473      1.00000
      5      -1.9537      1.00000
      6       0.7192      1.00000
      7       3.7608     -0.00113
      8       5.0240     -0.00000
      9       5.9814     -0.00000
     10       6.7168     -0.00000
     11       7.1845     -0.00000
     12       7.3368     -0.00000
     13       8.8070      0.00000
     14       9.7213      0.00000
     15       9.9674      0.00000
     16      10.8762      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9138      1.00000
      2      -5.9447      1.00000
      3      -4.5635      1.00000
      4      -2.7017      1.00000
      5      -0.2723      1.00000
      6       1.1996      1.00000
      7       2.1087      1.00000
      8       2.8733      1.00987
      9       3.7846     -0.00065
     10       5.4713     -0.00000
     11       5.7217     -0.00000
     12       7.7301     -0.00000
     13       8.2026     -0.00000
     14       8.6839     -0.00000
     15       9.9691      0.00000
     16      10.9412      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9138      1.00000
      2      -5.9447      1.00000
      3      -4.5635      1.00000
      4      -2.7017      1.00000
      5      -0.2723      1.00000
      6       1.1996      1.00000
      7       2.1087      1.00000
      8       2.8733      1.00987
      9       3.7846     -0.00065
     10       5.4713     -0.00000
     11       5.7217     -0.00000
     12       7.7301     -0.00000
     13       8.2026     -0.00000
     14       8.6839     -0.00000
     15       9.9689      0.00000
     16      10.9307      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9138      1.00000
      2      -5.9447      1.00000
      3      -4.5635      1.00000
      4      -2.7017      1.00000
      5      -0.2723      1.00000
      6       1.1996      1.00000
      7       2.1087      1.00000
      8       2.8733      1.00987
      9       3.7846     -0.00065
     10       5.4713     -0.00000
     11       5.7217     -0.00000
     12       7.7301     -0.00000
     13       8.2026     -0.00000
     14       8.6839     -0.00000
     15       9.9689      0.00000
     16      10.8934      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6723      1.00000
      2      -3.6991      1.00000
      3      -2.3316      1.00000
      4      -1.9403      1.00000
      5      -1.0600      1.00000
      6      -0.5243      1.00000
      7       0.5896      1.00000
      8       2.1879      1.00000
      9       2.5934      1.00001
     10       4.6652     -0.00000
     11       4.8814     -0.00000
     12       7.1650     -0.00000
     13       7.6482     -0.00000
     14       9.7897      0.00000
     15       9.9911      0.00000
     16      10.5011      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6723      1.00000
      2      -3.6991      1.00000
      3      -2.3316      1.00000
      4      -1.9403      1.00000
      5      -1.0600      1.00000
      6      -0.5243      1.00000
      7       0.5896      1.00000
      8       2.1879      1.00000
      9       2.5934      1.00001
     10       4.6652     -0.00000
     11       4.8814     -0.00000
     12       7.1650     -0.00000
     13       7.6482     -0.00000
     14       9.7897      0.00000
     15       9.9916      0.00000
     16      10.5090      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6723      1.00000
      2      -3.6991      1.00000
      3      -2.3316      1.00000
      4      -1.9403      1.00000
      5      -1.0600      1.00000
      6      -0.5243      1.00000
      7       0.5896      1.00000
      8       2.1879      1.00000
      9       2.5934      1.00001
     10       4.6652     -0.00000
     11       4.8814     -0.00000
     12       7.1650     -0.00000
     13       7.6482     -0.00000
     14       9.7897      0.00000
     15       9.9904      0.00000
     16      10.5084      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1397      1.00000
      2      -9.1811      1.00000
      3      -7.8141      1.00000
      4      -5.9530      1.00000
      5      -3.4748      1.00000
      6      -0.7520      1.00000
      7       2.5180      1.00000
      8       5.3161     -0.00000
      9       5.9780     -0.00000
     10       8.4890     -0.00000
     11       8.5563     -0.00000
     12      10.9834      0.00000
     13      11.0225      0.00000
     14      11.5462      0.00000
     15      11.7033      0.00000
     16      12.6011      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1397      1.00000
      2      -9.1811      1.00000
      3      -7.8141      1.00000
      4      -5.9530      1.00000
      5      -3.4748      1.00000
      6      -0.7520      1.00000
      7       2.5180      1.00000
      8       5.3161     -0.00000
      9       5.9780     -0.00000
     10       8.4890     -0.00000
     11       8.5563     -0.00000
     12      10.9833      0.00000
     13      11.0225      0.00000
     14      11.5463      0.00000
     15      11.7040      0.00000
     16      12.5654      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1397      1.00000
      2      -9.1811      1.00000
      3      -7.8141      1.00000
      4      -5.9530      1.00000
      5      -3.4748      1.00000
      6      -0.7520      1.00000
      7       2.5180      1.00000
      8       5.3161     -0.00000
      9       5.9780     -0.00000
     10       8.4890     -0.00000
     11       8.5563     -0.00000
     12      10.9833      0.00000
     13      11.0225      0.00000
     14      11.5462      0.00000
     15      11.7053      0.00000
     16      12.5851      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1484      1.00000
      2      -8.1869      1.00000
      3      -6.8148      1.00000
      4      -4.9489      1.00000
      5      -2.4577      1.00000
      6       0.2377      1.00000
      7       3.4439     -0.01468
      8       6.0050     -0.00000
      9       6.7252     -0.00000
     10       7.2919     -0.00000
     11       7.9312     -0.00000
     12       8.9651      0.00000
     13       9.1715      0.00000
     14       9.5924      0.00000
     15       9.8143      0.00000
     16      10.2669      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1484      1.00000
      2      -8.1869      1.00000
      3      -6.8148      1.00000
      4      -4.9489      1.00000
      5      -2.4577      1.00000
      6       0.2377      1.00000
      7       3.4439     -0.01468
      8       6.0050     -0.00000
      9       6.7252     -0.00000
     10       7.2919     -0.00000
     11       7.9312     -0.00000
     12       8.9651      0.00000
     13       9.1715      0.00000
     14       9.5924      0.00000
     15       9.8143      0.00000
     16      10.2671      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1484      1.00000
      2      -8.1869      1.00000
      3      -6.8148      1.00000
      4      -4.9489      1.00000
      5      -2.4577      1.00000
      6       0.2377      1.00000
      7       3.4439     -0.01468
      8       6.0050     -0.00000
      9       6.7252     -0.00000
     10       7.2919     -0.00000
     11       7.9312     -0.00000
     12       8.9651      0.00000
     13       9.1715      0.00000
     14       9.5924      0.00000
     15       9.8144      0.00000
     16      10.2673      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1484      1.00000
      2      -8.1869      1.00000
      3      -6.8148      1.00000
      4      -4.9489      1.00000
      5      -2.4577      1.00000
      6       0.2377      1.00000
      7       3.4439     -0.01468
      8       6.0050     -0.00000
      9       6.7252     -0.00000
     10       7.2919     -0.00000
     11       7.9312     -0.00000
     12       8.9651      0.00000
     13       9.1715      0.00000
     14       9.5924      0.00000
     15       9.8143      0.00000
     16      10.2669      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1484      1.00000
      2      -8.1869      1.00000
      3      -6.8148      1.00000
      4      -4.9489      1.00000
      5      -2.4577      1.00000
      6       0.2377      1.00000
      7       3.4439     -0.01468
      8       6.0050     -0.00000
      9       6.7252     -0.00000
     10       7.2919     -0.00000
     11       7.9312     -0.00000
     12       8.9651      0.00000
     13       9.1715      0.00000
     14       9.5924      0.00000
     15       9.8143      0.00000
     16      10.2676      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1484      1.00000
      2      -8.1869      1.00000
      3      -6.8148      1.00000
      4      -4.9489      1.00000
      5      -2.4577      1.00000
      6       0.2377      1.00000
      7       3.4439     -0.01468
      8       6.0050     -0.00000
      9       6.7252     -0.00000
     10       7.2919     -0.00000
     11       7.9312     -0.00000
     12       8.9651      0.00000
     13       9.1715      0.00000
     14       9.5924      0.00000
     15       9.8143      0.00000
     16      10.2669      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6593      1.00000
      2      -6.6930      1.00000
      3      -5.3141      1.00000
      4      -3.4471      1.00000
      5      -0.9625      1.00000
      6       1.6260      1.00000
      7       3.1876      0.78628
      8       4.2346     -0.00000
      9       5.1429     -0.00000
     10       5.6173     -0.00000
     11       7.1651     -0.00000
     12       7.5050     -0.00000
     13       8.0417     -0.00000
     14       8.4995     -0.00000
     15       9.0420      0.00000
     16       9.6487      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6593      1.00000
      2      -6.6930      1.00000
      3      -5.3141      1.00000
      4      -3.4471      1.00000
      5      -0.9625      1.00000
      6       1.6260      1.00000
      7       3.1876      0.78627
      8       4.2346     -0.00000
      9       5.1429     -0.00000
     10       5.6173     -0.00000
     11       7.1651     -0.00000
     12       7.5050     -0.00000
     13       8.0417     -0.00000
     14       8.4995     -0.00000
     15       9.0420      0.00000
     16       9.6487      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6593      1.00000
      2      -6.6930      1.00000
      3      -5.3141      1.00000
      4      -3.4471      1.00000
      5      -0.9625      1.00000
      6       1.6260      1.00000
      7       3.1876      0.78628
      8       4.2346     -0.00000
      9       5.1429     -0.00000
     10       5.6173     -0.00000
     11       7.1651     -0.00000
     12       7.5050     -0.00000
     13       8.0417     -0.00000
     14       8.4995     -0.00000
     15       9.0420      0.00000
     16       9.6487      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6593      1.00000
      2      -6.6930      1.00000
      3      -5.3141      1.00000
      4      -3.4471      1.00000
      5      -0.9625      1.00000
      6       1.6260      1.00000
      7       3.1876      0.78628
      8       4.2346     -0.00000
      9       5.1429     -0.00000
     10       5.6173     -0.00000
     11       7.1651     -0.00000
     12       7.5050     -0.00000
     13       8.0417     -0.00000
     14       8.4995     -0.00000
     15       9.0420      0.00000
     16       9.6487      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6593      1.00000
      2      -6.6930      1.00000
      3      -5.3141      1.00000
      4      -3.4471      1.00000
      5      -0.9625      1.00000
      6       1.6260      1.00000
      7       3.1876      0.78628
      8       4.2346     -0.00000
      9       5.1429     -0.00000
     10       5.6173     -0.00000
     11       7.1651     -0.00000
     12       7.5050     -0.00000
     13       8.0417     -0.00000
     14       8.4995     -0.00000
     15       9.0420      0.00000
     16       9.6487      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6593      1.00000
      2      -6.6930      1.00000
      3      -5.3141      1.00000
      4      -3.4471      1.00000
      5      -0.9625      1.00000
      6       1.6260      1.00000
      7       3.1876      0.78627
      8       4.2346     -0.00000
      9       5.1429     -0.00000
     10       5.6173     -0.00000
     11       7.1651     -0.00000
     12       7.5050     -0.00000
     13       8.0417     -0.00000
     14       8.4995     -0.00000
     15       9.0420      0.00000
     16       9.6487      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6684      1.00000
      2      -4.6965      1.00000
      3      -3.3156      1.00000
      4      -1.4855      1.00000
      5      -0.2476      1.00000
      6       0.4823      1.00000
      7       1.3424      1.00000
      8       2.4247      1.00000
      9       3.7939     -0.00052
     10       4.0996     -0.00000
     11       6.2573     -0.00000
     12       6.7216     -0.00000
     13       7.7177     -0.00000
     14       8.4617     -0.00000
     15       8.9465      0.00000
     16       9.6268      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6684      1.00000
      2      -4.6965      1.00000
      3      -3.3156      1.00000
      4      -1.4855      1.00000
      5      -0.2476      1.00000
      6       0.4823      1.00000
      7       1.3424      1.00000
      8       2.4247      1.00000
      9       3.7939     -0.00052
     10       4.0996     -0.00000
     11       6.2573     -0.00000
     12       6.7216     -0.00000
     13       7.7177     -0.00000
     14       8.4610     -0.00000
     15       8.9671      0.00000
     16       9.6956      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6684      1.00000
      2      -4.6965      1.00000
      3      -3.3156      1.00000
      4      -1.4855      1.00000
      5      -0.2476      1.00000
      6       0.4823      1.00000
      7       1.3424      1.00000
      8       2.4247      1.00000
      9       3.7939     -0.00052
     10       4.0996     -0.00000
     11       6.2573     -0.00000
     12       6.7216     -0.00000
     13       7.7177     -0.00000
     14       8.4610     -0.00000
     15       8.9459      0.00000
     16       9.4003      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6684      1.00000
      2      -4.6965      1.00000
      3      -3.3156      1.00000
      4      -1.4855      1.00000
      5      -0.2476      1.00000
      6       0.4823      1.00000
      7       1.3424      1.00000
      8       2.4247      1.00000
      9       3.7939     -0.00052
     10       4.0996     -0.00000
     11       6.2573     -0.00000
     12       6.7216     -0.00000
     13       7.7177     -0.00000
     14       8.4611     -0.00000
     15       8.9459      0.00000
     16       9.4680      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6684      1.00000
      2      -4.6965      1.00000
      3      -3.3156      1.00000
      4      -1.4855      1.00000
      5      -0.2476      1.00000
      6       0.4823      1.00000
      7       1.3424      1.00000
      8       2.4247      1.00000
      9       3.7939     -0.00052
     10       4.0996     -0.00000
     11       6.2573     -0.00000
     12       6.7216     -0.00000
     13       7.7177     -0.00000
     14       8.4610     -0.00000
     15       8.9459      0.00000
     16       9.4038      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6684      1.00000
      2      -4.6965      1.00000
      3      -3.3156      1.00000
      4      -1.4855      1.00000
      5      -0.2476      1.00000
      6       0.4823      1.00000
      7       1.3424      1.00000
      8       2.4247      1.00000
      9       3.7939     -0.00052
     10       4.0996     -0.00000
     11       6.2573     -0.00000
     12       6.7216     -0.00000
     13       7.7177     -0.00000
     14       8.4610     -0.00000
     15       8.9459      0.00000
     16       9.3981      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1899      1.00000
      2      -3.1631      1.00000
      3      -2.2143      1.00000
      4      -2.2099      1.00000
      5      -1.0737      1.00000
      6      -0.6806      1.00000
      7       0.8289      1.00000
      8       1.5888      1.00000
      9       3.5933     -0.01996
     10       3.7466     -0.00157
     11       5.8315     -0.00000
     12       6.2222     -0.00000
     13       7.3829     -0.00000
     14       8.1875     -0.00000
     15       9.0218      0.00000
     16       9.3072      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1899      1.00000
      2      -3.1631      1.00000
      3      -2.2143      1.00000
      4      -2.2099      1.00000
      5      -1.0737      1.00000
      6      -0.6806      1.00000
      7       0.8289      1.00000
      8       1.5888      1.00000
      9       3.5933     -0.01996
     10       3.7465     -0.00157
     11       5.8315     -0.00000
     12       6.2222     -0.00000
     13       7.3829     -0.00000
     14       8.1875     -0.00000
     15       9.0218      0.00000
     16       9.3019      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1899      1.00000
      2      -3.1631      1.00000
      3      -2.2143      1.00000
      4      -2.2099      1.00000
      5      -1.0737      1.00000
      6      -0.6806      1.00000
      7       0.8289      1.00000
      8       1.5888      1.00000
      9       3.5933     -0.01996
     10       3.7465     -0.00157
     11       5.8315     -0.00000
     12       6.2222     -0.00000
     13       7.3829     -0.00000
     14       8.1875     -0.00000
     15       9.0218      0.00000
     16       9.3037      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9075      1.00000
      2      -6.9423      1.00000
      3      -5.5644      1.00000
      4      -3.6970      1.00000
      5      -1.2056      1.00000
      6       1.4367      1.00000
      7       4.3350     -0.00000
      8       5.4691     -0.00000
      9       5.8652     -0.00000
     10       6.5039     -0.00000
     11       6.8106     -0.00000
     12       7.3085     -0.00000
     13       7.7856     -0.00000
     14       7.8916     -0.00000
     15       8.0275     -0.00000
     16       9.4196      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9075      1.00000
      2      -6.9423      1.00000
      3      -5.5644      1.00000
      4      -3.6970      1.00000
      5      -1.2056      1.00000
      6       1.4367      1.00000
      7       4.3350     -0.00000
      8       5.4691     -0.00000
      9       5.8652     -0.00000
     10       6.5039     -0.00000
     11       6.8106     -0.00000
     12       7.3085     -0.00000
     13       7.7856     -0.00000
     14       7.8916     -0.00000
     15       8.0275     -0.00000
     16       9.4545      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9075      1.00000
      2      -6.9423      1.00000
      3      -5.5644      1.00000
      4      -3.6970      1.00000
      5      -1.2056      1.00000
      6       1.4367      1.00000
      7       4.3350     -0.00000
      8       5.4691     -0.00000
      9       5.8652     -0.00000
     10       6.5039     -0.00000
     11       6.8106     -0.00000
     12       7.3085     -0.00000
     13       7.7856     -0.00000
     14       7.8916     -0.00000
     15       8.0275     -0.00000
     16       9.4254      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1656      1.00000
      2      -5.1960      1.00000
      3      -3.8133      1.00000
      4      -1.9605      1.00000
      5       0.4419      1.00000
      6       1.9269      1.00000
      7       2.7864      1.00205
      8       3.5288     -0.03359
      9       4.4468     -0.00000
     10       4.6175     -0.00000
     11       5.5055     -0.00000
     12       6.0721     -0.00000
     13       6.6583     -0.00000
     14       7.1725     -0.00000
     15       8.4659     -0.00000
     16       8.8387      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1656      1.00000
      2      -5.1960      1.00000
      3      -3.8133      1.00000
      4      -1.9605      1.00000
      5       0.4419      1.00000
      6       1.9269      1.00000
      7       2.7864      1.00205
      8       3.5288     -0.03359
      9       4.4468     -0.00000
     10       4.6175     -0.00000
     11       5.5055     -0.00000
     12       6.0721     -0.00000
     13       6.6583     -0.00000
     14       7.1725     -0.00000
     15       8.4631     -0.00000
     16       8.8370      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1656      1.00000
      2      -5.1960      1.00000
      3      -3.8133      1.00000
      4      -1.9605      1.00000
      5       0.4419      1.00000
      6       1.9269      1.00000
      7       2.7864      1.00205
      8       3.5288     -0.03359
      9       4.4468     -0.00000
     10       4.6175     -0.00000
     11       5.5055     -0.00000
     12       6.0721     -0.00000
     13       6.6583     -0.00000
     14       7.1725     -0.00000
     15       8.4612     -0.00000
     16       8.8265      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1656      1.00000
      2      -5.1960      1.00000
      3      -3.8133      1.00000
      4      -1.9605      1.00000
      5       0.4419      1.00000
      6       1.9269      1.00000
      7       2.7864      1.00205
      8       3.5288     -0.03359
      9       4.4468     -0.00000
     10       4.6175     -0.00000
     11       5.5055     -0.00000
     12       6.0721     -0.00000
     13       6.6583     -0.00000
     14       7.1725     -0.00000
     15       8.4602     -0.00000
     16       8.8294      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1656      1.00000
      2      -5.1960      1.00000
      3      -3.8133      1.00000
      4      -1.9605      1.00000
      5       0.4419      1.00000
      6       1.9269      1.00000
      7       2.7864      1.00205
      8       3.5288     -0.03359
      9       4.4468     -0.00000
     10       4.6175     -0.00000
     11       5.5055     -0.00000
     12       6.0721     -0.00000
     13       6.6583     -0.00000
     14       7.1725     -0.00000
     15       8.4614     -0.00000
     16       8.8431      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1656      1.00000
      2      -5.1960      1.00000
      3      -3.8133      1.00000
      4      -1.9605      1.00000
      5       0.4419      1.00000
      6       1.9269      1.00000
      7       2.7864      1.00205
      8       3.5288     -0.03359
      9       4.4468     -0.00000
     10       4.6175     -0.00000
     11       5.5055     -0.00000
     12       6.0721     -0.00000
     13       6.6583     -0.00000
     14       7.1725     -0.00000
     15       8.5172     -0.00000
     16       8.9490      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9197      1.00000
      2      -2.9513      1.00000
      3      -1.5894      1.00000
      4      -1.1882      1.00000
      5      -0.3275      1.00000
      6       0.1931      1.00000
      7       1.3161      1.00000
      8       2.8131      1.00351
      9       3.1822      0.80318
     10       4.0950     -0.00000
     11       4.8353     -0.00000
     12       5.6183     -0.00000
     13       5.8982     -0.00000
     14       6.7904     -0.00000
     15       7.9225     -0.00000
     16       8.2914     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9197      1.00000
      2      -2.9513      1.00000
      3      -1.5894      1.00000
      4      -1.1882      1.00000
      5      -0.3275      1.00000
      6       0.1931      1.00000
      7       1.3161      1.00000
      8       2.8131      1.00351
      9       3.1822      0.80320
     10       4.0950     -0.00000
     11       4.8353     -0.00000
     12       5.6183     -0.00000
     13       5.8982     -0.00000
     14       6.7904     -0.00000
     15       7.9221     -0.00000
     16       8.3419     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9197      1.00000
      2      -2.9513      1.00000
      3      -1.5894      1.00000
      4      -1.1882      1.00000
      5      -0.3275      1.00000
      6       0.1931      1.00000
      7       1.3161      1.00000
      8       2.8132      1.00351
      9       3.1822      0.80320
     10       4.0950     -0.00000
     11       4.8353     -0.00000
     12       5.6183     -0.00000
     13       5.8982     -0.00000
     14       6.7904     -0.00000
     15       7.9220     -0.00000
     16       8.3760     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9197      1.00000
      2      -2.9513      1.00000
      3      -1.5894      1.00000
      4      -1.1882      1.00000
      5      -0.3275      1.00000
      6       0.1931      1.00000
      7       1.3161      1.00000
      8       2.8131      1.00351
      9       3.1822      0.80318
     10       4.0950     -0.00000
     11       4.8353     -0.00000
     12       5.6183     -0.00000
     13       5.8982     -0.00000
     14       6.7904     -0.00000
     15       7.9222     -0.00000
     16       8.3154     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9197      1.00000
      2      -2.9513      1.00000
      3      -1.5894      1.00000
      4      -1.1882      1.00000
      5      -0.3275      1.00000
      6       0.1931      1.00000
      7       1.3161      1.00000
      8       2.8132      1.00351
      9       3.1822      0.80320
     10       4.0950     -0.00000
     11       4.8353     -0.00000
     12       5.6183     -0.00000
     13       5.8982     -0.00000
     14       6.7904     -0.00000
     15       7.9221     -0.00000
     16       8.2819     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9197      1.00000
      2      -2.9513      1.00000
      3      -1.5894      1.00000
      4      -1.1882      1.00000
      5      -0.3275      1.00000
      6       0.1931      1.00000
      7       1.3161      1.00000
      8       2.8131      1.00351
      9       3.1822      0.80320
     10       4.0950     -0.00000
     11       4.8353     -0.00000
     12       5.6183     -0.00000
     13       5.8982     -0.00000
     14       6.7904     -0.00000
     15       7.9223     -0.00000
     16       8.3988     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1674      1.00000
      2      -3.1992      1.00000
      3      -1.8254      1.00000
      4      -0.0538      1.00000
      5       1.2252      1.00000
      6       1.2344      1.00000
      7       1.7692      1.00000
      8       2.1853      1.00000
      9       2.9285      1.02050
     10       3.4467     -0.01730
     11       4.2105     -0.00000
     12       5.3067     -0.00000
     13       5.3611     -0.00000
     14       6.0247     -0.00000
     15       7.8722     -0.00000
     16       7.9271     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1674      1.00000
      2      -3.1992      1.00000
      3      -1.8254      1.00000
      4      -0.0538      1.00000
      5       1.2252      1.00000
      6       1.2344      1.00000
      7       1.7692      1.00000
      8       2.1853      1.00000
      9       2.9285      1.02050
     10       3.4467     -0.01730
     11       4.2105     -0.00000
     12       5.3067     -0.00000
     13       5.3611     -0.00000
     14       6.0247     -0.00000
     15       7.8705     -0.00000
     16       7.9224     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1674      1.00000
      2      -3.1992      1.00000
      3      -1.8254      1.00000
      4      -0.0538      1.00000
      5       1.2252      1.00000
      6       1.2344      1.00000
      7       1.7692      1.00000
      8       2.1853      1.00000
      9       2.9285      1.02050
     10       3.4467     -0.01730
     11       4.2105     -0.00000
     12       5.3067     -0.00000
     13       5.3611     -0.00000
     14       6.0247     -0.00000
     15       7.8748     -0.00000
     16       7.9225     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6893      1.00000
      2      -1.6596      1.00000
      3      -0.7489      1.00000
      4      -0.7123      1.00000
      5       0.3766      1.00000
      6       0.7444      1.00000
      7       1.0253      1.00000
      8       1.7865      1.00000
      9       2.3285      1.00000
     10       2.5924      1.00001
     11       3.9159     -0.00002
     12       5.2056     -0.00000
     13       5.4394     -0.00000
     14       5.6130     -0.00000
     15       7.3061     -0.00000
     16       7.6353     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6893      1.00000
      2      -1.6596      1.00000
      3      -0.7489      1.00000
      4      -0.7123      1.00000
      5       0.3766      1.00000
      6       0.7444      1.00000
      7       1.0253      1.00000
      8       1.7865      1.00000
      9       2.3285      1.00000
     10       2.5924      1.00001
     11       3.9159     -0.00002
     12       5.2056     -0.00000
     13       5.4394     -0.00000
     14       5.6130     -0.00000
     15       7.3064     -0.00000
     16       7.6685     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6893      1.00000
      2      -1.6596      1.00000
      3      -0.7489      1.00000
      4      -0.7123      1.00000
      5       0.3766      1.00000
      6       0.7444      1.00000
      7       1.0253      1.00000
      8       1.7865      1.00000
      9       2.3285      1.00000
     10       2.5924      1.00001
     11       3.9159     -0.00002
     12       5.2056     -0.00000
     13       5.4394     -0.00000
     14       5.6130     -0.00000
     15       7.3062     -0.00000
     16       7.6484     -0.00000
 Fermi energy:         3.2593228150

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8827      1.00000
      2      -9.9261      1.00000
      3      -8.5630      1.00000
      4      -6.7068      1.00000
      5      -4.2434      1.00000
      6      -1.5029      1.00000
      7       1.7679      1.00000
      8       4.6728     -0.00000
      9       5.3583     -0.00000
     10       7.9104     -0.00000
     11       8.0069     -0.00000
     12      11.8878      0.00000
     13      12.2073      0.00000
     14      16.0654      0.00000
     15      16.0790      0.00000
     16      16.2157      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6351      1.00000
      2      -9.6778      1.00000
      3      -8.3134      1.00000
      4      -6.4554      1.00000
      5      -3.9868      1.00000
      6      -1.2521      1.00000
      7       2.0222      1.00000
      8       4.8908     -0.00000
      9       5.5660     -0.00000
     10       8.1098     -0.00000
     11       8.2026     -0.00000
     12      12.0250      0.00000
     13      12.3056      0.00000
     14      12.8304      0.00000
     15      13.6143      0.00000
     16      14.2148      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6351      1.00000
      2      -9.6778      1.00000
      3      -8.3134      1.00000
      4      -6.4554      1.00000
      5      -3.9868      1.00000
      6      -1.2521      1.00000
      7       2.0222      1.00000
      8       4.8908     -0.00000
      9       5.5660     -0.00000
     10       8.1098     -0.00000
     11       8.2026     -0.00000
     12      12.0250      0.00000
     13      12.3056      0.00000
     14      12.8304      0.00000
     15      13.6143      0.00000
     16      14.1841      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6351      1.00000
      2      -9.6778      1.00000
      3      -8.3134      1.00000
      4      -6.4554      1.00000
      5      -3.9868      1.00000
      6      -1.2521      1.00000
      7       2.0222      1.00000
      8       4.8908     -0.00000
      9       5.5660     -0.00000
     10       8.1098     -0.00000
     11       8.2026     -0.00000
     12      12.0250      0.00000
     13      12.3056      0.00000
     14      12.8304      0.00000
     15      13.6143      0.00000
     16      14.1933      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8919      1.00000
      2      -8.9326      1.00000
      3      -7.5644      1.00000
      4      -5.7018      1.00000
      5      -3.2196      1.00000
      6      -0.5032      1.00000
      7       2.7577      1.00110
      8       5.5156     -0.00000
      9       6.1798     -0.00000
     10       8.3883     -0.00000
     11       8.7469      0.00000
     12       9.2821      0.00000
     13       9.7414      0.00000
     14      10.8174      0.00000
     15      12.2818      0.00000
     16      12.6362      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8919      1.00000
      2      -8.9326      1.00000
      3      -7.5644      1.00000
      4      -5.7018      1.00000
      5      -3.2196      1.00000
      6      -0.5032      1.00000
      7       2.7577      1.00110
      8       5.5156     -0.00000
      9       6.1798     -0.00000
     10       8.3883     -0.00000
     11       8.7469      0.00000
     12       9.2821      0.00000
     13       9.7414      0.00000
     14      10.8174      0.00000
     15      12.2802      0.00000
     16      12.6278      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8919      1.00000
      2      -8.9326      1.00000
      3      -7.5644      1.00000
      4      -5.7018      1.00000
      5      -3.2196      1.00000
      6      -0.5032      1.00000
      7       2.7577      1.00110
      8       5.5156     -0.00000
      9       6.1798     -0.00000
     10       8.3883     -0.00000
     11       8.7469      0.00000
     12       9.2821      0.00000
     13       9.7414      0.00000
     14      10.8174      0.00000
     15      12.2803      0.00000
     16      12.6275      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6524      1.00000
      2      -7.6893      1.00000
      3      -6.3148      1.00000
      4      -4.4473      1.00000
      5      -1.9537      1.00000
      6       0.7192      1.00000
      7       3.7608     -0.00113
      8       5.0240     -0.00000
      9       5.9814     -0.00000
     10       6.7168     -0.00000
     11       7.1845     -0.00000
     12       7.3368     -0.00000
     13       8.8070      0.00000
     14       9.7213      0.00000
     15       9.9674      0.00000
     16      10.8762      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6524      1.00000
      2      -7.6893      1.00000
      3      -6.3148      1.00000
      4      -4.4473      1.00000
      5      -1.9537      1.00000
      6       0.7192      1.00000
      7       3.7608     -0.00113
      8       5.0240     -0.00000
      9       5.9814     -0.00000
     10       6.7168     -0.00000
     11       7.1845     -0.00000
     12       7.3368     -0.00000
     13       8.8070      0.00000
     14       9.7213      0.00000
     15       9.9674      0.00000
     16      10.8762      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6524      1.00000
      2      -7.6893      1.00000
      3      -6.3148      1.00000
      4      -4.4473      1.00000
      5      -1.9537      1.00000
      6       0.7192      1.00000
      7       3.7608     -0.00113
      8       5.0240     -0.00000
      9       5.9814     -0.00000
     10       6.7168     -0.00000
     11       7.1845     -0.00000
     12       7.3368     -0.00000
     13       8.8070      0.00000
     14       9.7213      0.00000
     15       9.9674      0.00000
     16      10.8762      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9138      1.00000
      2      -5.9447      1.00000
      3      -4.5635      1.00000
      4      -2.7017      1.00000
      5      -0.2723      1.00000
      6       1.1996      1.00000
      7       2.1087      1.00000
      8       2.8733      1.00987
      9       3.7846     -0.00065
     10       5.4713     -0.00000
     11       5.7217     -0.00000
     12       7.7301     -0.00000
     13       8.2026     -0.00000
     14       8.6839     -0.00000
     15       9.9689      0.00000
     16      10.8902      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9138      1.00000
      2      -5.9447      1.00000
      3      -4.5635      1.00000
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      5      -0.2723      1.00000
      6       1.1996      1.00000
      7       2.1087      1.00000
      8       2.8733      1.00987
      9       3.7846     -0.00065
     10       5.4713     -0.00000
     11       5.7217     -0.00000
     12       7.7301     -0.00000
     13       8.2026     -0.00000
     14       8.6839     -0.00000
     15       9.9689      0.00000
     16      10.9063      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9138      1.00000
      2      -5.9447      1.00000
      3      -4.5635      1.00000
      4      -2.7017      1.00000
      5      -0.2723      1.00000
      6       1.1996      1.00000
      7       2.1087      1.00000
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      9       3.7846     -0.00065
     10       5.4713     -0.00000
     11       5.7217     -0.00000
     12       7.7301     -0.00000
     13       8.2026     -0.00000
     14       8.6839     -0.00000
     15       9.9689      0.00000
     16      10.9394      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6723      1.00000
      2      -3.6991      1.00000
      3      -2.3316      1.00000
      4      -1.9403      1.00000
      5      -1.0600      1.00000
      6      -0.5243      1.00000
      7       0.5896      1.00000
      8       2.1879      1.00000
      9       2.5934      1.00001
     10       4.6652     -0.00000
     11       4.8814     -0.00000
     12       7.1650     -0.00000
     13       7.6482     -0.00000
     14       9.7897      0.00000
     15       9.9921      0.00000
     16      10.5011      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6723      1.00000
      2      -3.6991      1.00000
      3      -2.3316      1.00000
      4      -1.9403      1.00000
      5      -1.0600      1.00000
      6      -0.5243      1.00000
      7       0.5896      1.00000
      8       2.1879      1.00000
      9       2.5934      1.00001
     10       4.6652     -0.00000
     11       4.8814     -0.00000
     12       7.1650     -0.00000
     13       7.6482     -0.00000
     14       9.7907      0.00000
     15       9.9931      0.00000
     16      10.4461      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6723      1.00000
      2      -3.6991      1.00000
      3      -2.3316      1.00000
      4      -1.9403      1.00000
      5      -1.0600      1.00000
      6      -0.5243      1.00000
      7       0.5896      1.00000
      8       2.1879      1.00000
      9       2.5934      1.00001
     10       4.6652     -0.00000
     11       4.8814     -0.00000
     12       7.1650     -0.00000
     13       7.6482     -0.00000
     14       9.7897      0.00000
     15       9.9908      0.00000
     16      10.5042      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1397      1.00000
      2      -9.1811      1.00000
      3      -7.8141      1.00000
      4      -5.9530      1.00000
      5      -3.4748      1.00000
      6      -0.7520      1.00000
      7       2.5180      1.00000
      8       5.3161     -0.00000
      9       5.9780     -0.00000
     10       8.4890     -0.00000
     11       8.5563     -0.00000
     12      10.9833      0.00000
     13      11.0225      0.00000
     14      11.5463      0.00000
     15      11.7042      0.00000
     16      12.5676      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1397      1.00000
      2      -9.1811      1.00000
      3      -7.8141      1.00000
      4      -5.9530      1.00000
      5      -3.4748      1.00000
      6      -0.7520      1.00000
      7       2.5180      1.00000
      8       5.3161     -0.00000
      9       5.9780     -0.00000
     10       8.4890     -0.00000
     11       8.5563     -0.00000
     12      10.9834      0.00000
     13      11.0225      0.00000
     14      11.5463      0.00000
     15      11.7034      0.00000
     16      12.5792      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1397      1.00000
      2      -9.1811      1.00000
      3      -7.8141      1.00000
      4      -5.9530      1.00000
      5      -3.4748      1.00000
      6      -0.7520      1.00000
      7       2.5180      1.00000
      8       5.3161     -0.00000
      9       5.9780     -0.00000
     10       8.4890     -0.00000
     11       8.5563     -0.00000
     12      10.9833      0.00000
     13      11.0225      0.00000
     14      11.5462      0.00000
     15      11.7040      0.00000
     16      12.5513      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1484      1.00000
      2      -8.1869      1.00000
      3      -6.8148      1.00000
      4      -4.9489      1.00000
      5      -2.4577      1.00000
      6       0.2377      1.00000
      7       3.4439     -0.01468
      8       6.0050     -0.00000
      9       6.7252     -0.00000
     10       7.2919     -0.00000
     11       7.9312     -0.00000
     12       8.9651      0.00000
     13       9.1715      0.00000
     14       9.5924      0.00000
     15       9.8143      0.00000
     16      10.2695      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1484      1.00000
      2      -8.1869      1.00000
      3      -6.8148      1.00000
      4      -4.9489      1.00000
      5      -2.4577      1.00000
      6       0.2377      1.00000
      7       3.4439     -0.01468
      8       6.0050     -0.00000
      9       6.7252     -0.00000
     10       7.2919     -0.00000
     11       7.9312     -0.00000
     12       8.9651      0.00000
     13       9.1715      0.00000
     14       9.5924      0.00000
     15       9.8144      0.00000
     16      10.2689      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1484      1.00000
      2      -8.1869      1.00000
      3      -6.8148      1.00000
      4      -4.9489      1.00000
      5      -2.4577      1.00000
      6       0.2377      1.00000
      7       3.4439     -0.01468
      8       6.0050     -0.00000
      9       6.7252     -0.00000
     10       7.2919     -0.00000
     11       7.9312     -0.00000
     12       8.9651      0.00000
     13       9.1715      0.00000
     14       9.5924      0.00000
     15       9.8143      0.00000
     16      10.2675      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1484      1.00000
      2      -8.1869      1.00000
      3      -6.8148      1.00000
      4      -4.9489      1.00000
      5      -2.4577      1.00000
      6       0.2377      1.00000
      7       3.4439     -0.01468
      8       6.0050     -0.00000
      9       6.7252     -0.00000
     10       7.2919     -0.00000
     11       7.9312     -0.00000
     12       8.9651      0.00000
     13       9.1715      0.00000
     14       9.5924      0.00000
     15       9.8143      0.00000
     16      10.2671      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1484      1.00000
      2      -8.1869      1.00000
      3      -6.8148      1.00000
      4      -4.9489      1.00000
      5      -2.4577      1.00000
      6       0.2377      1.00000
      7       3.4439     -0.01468
      8       6.0050     -0.00000
      9       6.7252     -0.00000
     10       7.2919     -0.00000
     11       7.9312     -0.00000
     12       8.9651      0.00000
     13       9.1715      0.00000
     14       9.5924      0.00000
     15       9.8143      0.00000
     16      10.2669      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1484      1.00000
      2      -8.1869      1.00000
      3      -6.8148      1.00000
      4      -4.9489      1.00000
      5      -2.4577      1.00000
      6       0.2377      1.00000
      7       3.4439     -0.01468
      8       6.0050     -0.00000
      9       6.7252     -0.00000
     10       7.2919     -0.00000
     11       7.9312     -0.00000
     12       8.9651      0.00000
     13       9.1715      0.00000
     14       9.5924      0.00000
     15       9.8143      0.00000
     16      10.2671      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6593      1.00000
      2      -6.6930      1.00000
      3      -5.3141      1.00000
      4      -3.4471      1.00000
      5      -0.9625      1.00000
      6       1.6260      1.00000
      7       3.1876      0.78628
      8       4.2346     -0.00000
      9       5.1429     -0.00000
     10       5.6173     -0.00000
     11       7.1651     -0.00000
     12       7.5050     -0.00000
     13       8.0417     -0.00000
     14       8.4995     -0.00000
     15       9.0420      0.00000
     16       9.6487      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6593      1.00000
      2      -6.6930      1.00000
      3      -5.3141      1.00000
      4      -3.4471      1.00000
      5      -0.9625      1.00000
      6       1.6260      1.00000
      7       3.1876      0.78627
      8       4.2346     -0.00000
      9       5.1429     -0.00000
     10       5.6173     -0.00000
     11       7.1651     -0.00000
     12       7.5050     -0.00000
     13       8.0417     -0.00000
     14       8.4995     -0.00000
     15       9.0420      0.00000
     16       9.6494      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6593      1.00000
      2      -6.6930      1.00000
      3      -5.3141      1.00000
      4      -3.4471      1.00000
      5      -0.9625      1.00000
      6       1.6260      1.00000
      7       3.1876      0.78627
      8       4.2346     -0.00000
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     10       5.6173     -0.00000
     11       7.1651     -0.00000
     12       7.5050     -0.00000
     13       8.0417     -0.00000
     14       8.4995     -0.00000
     15       9.0420      0.00000
     16       9.6487      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6593      1.00000
      2      -6.6930      1.00000
      3      -5.3141      1.00000
      4      -3.4471      1.00000
      5      -0.9625      1.00000
      6       1.6260      1.00000
      7       3.1876      0.78628
      8       4.2346     -0.00000
      9       5.1429     -0.00000
     10       5.6173     -0.00000
     11       7.1651     -0.00000
     12       7.5050     -0.00000
     13       8.0417     -0.00000
     14       8.4995     -0.00000
     15       9.0420      0.00000
     16       9.6487      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6593      1.00000
      2      -6.6930      1.00000
      3      -5.3141      1.00000
      4      -3.4471      1.00000
      5      -0.9625      1.00000
      6       1.6260      1.00000
      7       3.1876      0.78627
      8       4.2346     -0.00000
      9       5.1429     -0.00000
     10       5.6173     -0.00000
     11       7.1651     -0.00000
     12       7.5050     -0.00000
     13       8.0417     -0.00000
     14       8.4995     -0.00000
     15       9.0420      0.00000
     16       9.6487      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6593      1.00000
      2      -6.6930      1.00000
      3      -5.3141      1.00000
      4      -3.4471      1.00000
      5      -0.9625      1.00000
      6       1.6260      1.00000
      7       3.1876      0.78627
      8       4.2346     -0.00000
      9       5.1429     -0.00000
     10       5.6173     -0.00000
     11       7.1651     -0.00000
     12       7.5050     -0.00000
     13       8.0417     -0.00000
     14       8.4995     -0.00000
     15       9.0420      0.00000
     16       9.6489      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6684      1.00000
      2      -4.6965      1.00000
      3      -3.3156      1.00000
      4      -1.4855      1.00000
      5      -0.2476      1.00000
      6       0.4823      1.00000
      7       1.3424      1.00000
      8       2.4247      1.00000
      9       3.7939     -0.00052
     10       4.0996     -0.00000
     11       6.2573     -0.00000
     12       6.7216     -0.00000
     13       7.7177     -0.00000
     14       8.4610     -0.00000
     15       8.9459      0.00000
     16       9.4126      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6684      1.00000
      2      -4.6965      1.00000
      3      -3.3156      1.00000
      4      -1.4855      1.00000
      5      -0.2476      1.00000
      6       0.4823      1.00000
      7       1.3424      1.00000
      8       2.4247      1.00000
      9       3.7939     -0.00052
     10       4.0996     -0.00000
     11       6.2573     -0.00000
     12       6.7216     -0.00000
     13       7.7177     -0.00000
     14       8.4611     -0.00000
     15       8.9465      0.00000
     16       9.6506      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6684      1.00000
      2      -4.6965      1.00000
      3      -3.3156      1.00000
      4      -1.4855      1.00000
      5      -0.2476      1.00000
      6       0.4823      1.00000
      7       1.3424      1.00000
      8       2.4247      1.00000
      9       3.7939     -0.00052
     10       4.0996     -0.00000
     11       6.2573     -0.00000
     12       6.7216     -0.00000
     13       7.7177     -0.00000
     14       8.4610     -0.00000
     15       8.9459      0.00000
     16       9.3995      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6684      1.00000
      2      -4.6965      1.00000
      3      -3.3156      1.00000
      4      -1.4855      1.00000
      5      -0.2476      1.00000
      6       0.4823      1.00000
      7       1.3424      1.00000
      8       2.4247      1.00000
      9       3.7939     -0.00052
     10       4.0996     -0.00000
     11       6.2573     -0.00000
     12       6.7216     -0.00000
     13       7.7177     -0.00000
     14       8.4610     -0.00000
     15       8.9459      0.00000
     16       9.3982      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6684      1.00000
      2      -4.6965      1.00000
      3      -3.3156      1.00000
      4      -1.4855      1.00000
      5      -0.2476      1.00000
      6       0.4823      1.00000
      7       1.3424      1.00000
      8       2.4247      1.00000
      9       3.7939     -0.00052
     10       4.0996     -0.00000
     11       6.2573     -0.00000
     12       6.7216     -0.00000
     13       7.7177     -0.00000
     14       8.4610     -0.00000
     15       8.9459      0.00000
     16       9.4091      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6684      1.00000
      2      -4.6965      1.00000
      3      -3.3156      1.00000
      4      -1.4855      1.00000
      5      -0.2476      1.00000
      6       0.4823      1.00000
      7       1.3424      1.00000
      8       2.4247      1.00000
      9       3.7939     -0.00052
     10       4.0996     -0.00000
     11       6.2573     -0.00000
     12       6.7216     -0.00000
     13       7.7177     -0.00000
     14       8.4610     -0.00000
     15       8.9460      0.00000
     16       9.6180      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1899      1.00000
      2      -3.1631      1.00000
      3      -2.2143      1.00000
      4      -2.2099      1.00000
      5      -1.0737      1.00000
      6      -0.6806      1.00000
      7       0.8289      1.00000
      8       1.5888      1.00000
      9       3.5933     -0.01996
     10       3.7466     -0.00157
     11       5.8315     -0.00000
     12       6.2222     -0.00000
     13       7.3829     -0.00000
     14       8.1875     -0.00000
     15       9.0218      0.00000
     16       9.3024      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1899      1.00000
      2      -3.1631      1.00000
      3      -2.2143      1.00000
      4      -2.2099      1.00000
      5      -1.0737      1.00000
      6      -0.6806      1.00000
      7       0.8289      1.00000
      8       1.5888      1.00000
      9       3.5933     -0.01996
     10       3.7466     -0.00157
     11       5.8315     -0.00000
     12       6.2222     -0.00000
     13       7.3829     -0.00000
     14       8.1875     -0.00000
     15       9.0218      0.00000
     16       9.3023      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1899      1.00000
      2      -3.1631      1.00000
      3      -2.2143      1.00000
      4      -2.2099      1.00000
      5      -1.0737      1.00000
      6      -0.6806      1.00000
      7       0.8289      1.00000
      8       1.5888      1.00000
      9       3.5933     -0.01996
     10       3.7466     -0.00157
     11       5.8315     -0.00000
     12       6.2222     -0.00000
     13       7.3829     -0.00000
     14       8.1875     -0.00000
     15       9.0218      0.00000
     16       9.3017      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9075      1.00000
      2      -6.9423      1.00000
      3      -5.5644      1.00000
      4      -3.6970      1.00000
      5      -1.2056      1.00000
      6       1.4367      1.00000
      7       4.3350     -0.00000
      8       5.4691     -0.00000
      9       5.8652     -0.00000
     10       6.5039     -0.00000
     11       6.8106     -0.00000
     12       7.3085     -0.00000
     13       7.7856     -0.00000
     14       7.8916     -0.00000
     15       8.0275     -0.00000
     16       9.5931      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9075      1.00000
      2      -6.9423      1.00000
      3      -5.5644      1.00000
      4      -3.6970      1.00000
      5      -1.2056      1.00000
      6       1.4367      1.00000
      7       4.3350     -0.00000
      8       5.4691     -0.00000
      9       5.8652     -0.00000
     10       6.5039     -0.00000
     11       6.8106     -0.00000
     12       7.3085     -0.00000
     13       7.7856     -0.00000
     14       7.8916     -0.00000
     15       8.0275     -0.00000
     16       9.5804      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9075      1.00000
      2      -6.9423      1.00000
      3      -5.5644      1.00000
      4      -3.6970      1.00000
      5      -1.2056      1.00000
      6       1.4367      1.00000
      7       4.3350     -0.00000
      8       5.4691     -0.00000
      9       5.8652     -0.00000
     10       6.5039     -0.00000
     11       6.8106     -0.00000
     12       7.3085     -0.00000
     13       7.7856     -0.00000
     14       7.8916     -0.00000
     15       8.0275     -0.00000
     16       9.4272      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1656      1.00000
      2      -5.1960      1.00000
      3      -3.8133      1.00000
      4      -1.9605      1.00000
      5       0.4419      1.00000
      6       1.9269      1.00000
      7       2.7864      1.00205
      8       3.5288     -0.03359
      9       4.4468     -0.00000
     10       4.6175     -0.00000
     11       5.5055     -0.00000
     12       6.0721     -0.00000
     13       6.6583     -0.00000
     14       7.1725     -0.00000
     15       8.4608     -0.00000
     16       8.8306      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1656      1.00000
      2      -5.1960      1.00000
      3      -3.8133      1.00000
      4      -1.9605      1.00000
      5       0.4419      1.00000
      6       1.9269      1.00000
      7       2.7864      1.00205
      8       3.5288     -0.03359
      9       4.4468     -0.00000
     10       4.6175     -0.00000
     11       5.5055     -0.00000
     12       6.0721     -0.00000
     13       6.6583     -0.00000
     14       7.1725     -0.00000
     15       8.4765     -0.00000
     16       8.8655      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1656      1.00000
      2      -5.1960      1.00000
      3      -3.8133      1.00000
      4      -1.9605      1.00000
      5       0.4419      1.00000
      6       1.9269      1.00000
      7       2.7864      1.00205
      8       3.5288     -0.03359
      9       4.4468     -0.00000
     10       4.6175     -0.00000
     11       5.5055     -0.00000
     12       6.0721     -0.00000
     13       6.6583     -0.00000
     14       7.1725     -0.00000
     15       8.4702     -0.00000
     16       8.8549      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1656      1.00000
      2      -5.1960      1.00000
      3      -3.8133      1.00000
      4      -1.9605      1.00000
      5       0.4419      1.00000
      6       1.9269      1.00000
      7       2.7864      1.00205
      8       3.5288     -0.03359
      9       4.4468     -0.00000
     10       4.6175     -0.00000
     11       5.5055     -0.00000
     12       6.0721     -0.00000
     13       6.6583     -0.00000
     14       7.1725     -0.00000
     15       8.4608     -0.00000
     16       8.8285      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1656      1.00000
      2      -5.1960      1.00000
      3      -3.8133      1.00000
      4      -1.9605      1.00000
      5       0.4419      1.00000
      6       1.9269      1.00000
      7       2.7864      1.00205
      8       3.5288     -0.03359
      9       4.4468     -0.00000
     10       4.6175     -0.00000
     11       5.5055     -0.00000
     12       6.0721     -0.00000
     13       6.6583     -0.00000
     14       7.1725     -0.00000
     15       8.4625     -0.00000
     16       8.9580      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1656      1.00000
      2      -5.1960      1.00000
      3      -3.8133      1.00000
      4      -1.9605      1.00000
      5       0.4419      1.00000
      6       1.9269      1.00000
      7       2.7864      1.00205
      8       3.5288     -0.03359
      9       4.4468     -0.00000
     10       4.6175     -0.00000
     11       5.5055     -0.00000
     12       6.0721     -0.00000
     13       6.6583     -0.00000
     14       7.1725     -0.00000
     15       8.4614     -0.00000
     16       8.8319      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9197      1.00000
      2      -2.9513      1.00000
      3      -1.5894      1.00000
      4      -1.1882      1.00000
      5      -0.3275      1.00000
      6       0.1931      1.00000
      7       1.3161      1.00000
      8       2.8132      1.00351
      9       3.1822      0.80319
     10       4.0950     -0.00000
     11       4.8353     -0.00000
     12       5.6183     -0.00000
     13       5.8982     -0.00000
     14       6.7904     -0.00000
     15       7.9220     -0.00000
     16       8.2871     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9197      1.00000
      2      -2.9513      1.00000
      3      -1.5894      1.00000
      4      -1.1882      1.00000
      5      -0.3275      1.00000
      6       0.1931      1.00000
      7       1.3161      1.00000
      8       2.8132      1.00351
      9       3.1822      0.80321
     10       4.0950     -0.00000
     11       4.8353     -0.00000
     12       5.6183     -0.00000
     13       5.8982     -0.00000
     14       6.7904     -0.00000
     15       7.9220     -0.00000
     16       8.3182     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9197      1.00000
      2      -2.9513      1.00000
      3      -1.5894      1.00000
      4      -1.1882      1.00000
      5      -0.3275      1.00000
      6       0.1931      1.00000
      7       1.3161      1.00000
      8       2.8131      1.00351
      9       3.1822      0.80319
     10       4.0950     -0.00000
     11       4.8353     -0.00000
     12       5.6183     -0.00000
     13       5.8982     -0.00000
     14       6.7904     -0.00000
     15       7.9219     -0.00000
     16       8.2894     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9197      1.00000
      2      -2.9513      1.00000
      3      -1.5894      1.00000
      4      -1.1882      1.00000
      5      -0.3275      1.00000
      6       0.1931      1.00000
      7       1.3161      1.00000
      8       2.8132      1.00351
      9       3.1822      0.80319
     10       4.0950     -0.00000
     11       4.8353     -0.00000
     12       5.6183     -0.00000
     13       5.8982     -0.00000
     14       6.7904     -0.00000
     15       7.9221     -0.00000
     16       8.3991     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9197      1.00000
      2      -2.9513      1.00000
      3      -1.5894      1.00000
      4      -1.1882      1.00000
      5      -0.3275      1.00000
      6       0.1931      1.00000
      7       1.3161      1.00000
      8       2.8131      1.00351
      9       3.1822      0.80318
     10       4.0950     -0.00000
     11       4.8353     -0.00000
     12       5.6183     -0.00000
     13       5.8982     -0.00000
     14       6.7904     -0.00000
     15       7.9220     -0.00000
     16       8.3412     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9197      1.00000
      2      -2.9513      1.00000
      3      -1.5894      1.00000
      4      -1.1882      1.00000
      5      -0.3275      1.00000
      6       0.1931      1.00000
      7       1.3161      1.00000
      8       2.8132      1.00351
      9       3.1822      0.80320
     10       4.0950     -0.00000
     11       4.8353     -0.00000
     12       5.6183     -0.00000
     13       5.8982     -0.00000
     14       6.7904     -0.00000
     15       7.9239     -0.00000
     16       8.3383     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1674      1.00000
      2      -3.1992      1.00000
      3      -1.8254      1.00000
      4      -0.0538      1.00000
      5       1.2252      1.00000
      6       1.2344      1.00000
      7       1.7692      1.00000
      8       2.1853      1.00000
      9       2.9286      1.02050
     10       3.4467     -0.01730
     11       4.2105     -0.00000
     12       5.3067     -0.00000
     13       5.3611     -0.00000
     14       6.0247     -0.00000
     15       7.8729     -0.00000
     16       7.9262     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1674      1.00000
      2      -3.1992      1.00000
      3      -1.8254      1.00000
      4      -0.0538      1.00000
      5       1.2252      1.00000
      6       1.2344      1.00000
      7       1.7692      1.00000
      8       2.1853      1.00000
      9       2.9286      1.02050
     10       3.4467     -0.01730
     11       4.2105     -0.00000
     12       5.3067     -0.00000
     13       5.3611     -0.00000
     14       6.0247     -0.00000
     15       7.8667     -0.00000
     16       7.9229     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1674      1.00000
      2      -3.1992      1.00000
      3      -1.8254      1.00000
      4      -0.0538      1.00000
      5       1.2252      1.00000
      6       1.2344      1.00000
      7       1.7692      1.00000
      8       2.1853      1.00000
      9       2.9286      1.02050
     10       3.4467     -0.01730
     11       4.2105     -0.00000
     12       5.3067     -0.00000
     13       5.3611     -0.00000
     14       6.0247     -0.00000
     15       7.8721     -0.00000
     16       7.9226     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6893      1.00000
      2      -1.6596      1.00000
      3      -0.7489      1.00000
      4      -0.7123      1.00000
      5       0.3766      1.00000
      6       0.7444      1.00000
      7       1.0253      1.00000
      8       1.7865      1.00000
      9       2.3285      1.00000
     10       2.5924      1.00001
     11       3.9159     -0.00002
     12       5.2056     -0.00000
     13       5.4394     -0.00000
     14       5.6130     -0.00000
     15       7.3063     -0.00000
     16       7.6535     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6893      1.00000
      2      -1.6596      1.00000
      3      -0.7489      1.00000
      4      -0.7123      1.00000
      5       0.3766      1.00000
      6       0.7444      1.00000
      7       1.0253      1.00000
      8       1.7865      1.00000
      9       2.3285      1.00000
     10       2.5924      1.00001
     11       3.9159     -0.00002
     12       5.2056     -0.00000
     13       5.4394     -0.00000
     14       5.6130     -0.00000
     15       7.3062     -0.00000
     16       7.6355     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6893      1.00000
      2      -1.6596      1.00000
      3      -0.7489      1.00000
      4      -0.7123      1.00000
      5       0.3766      1.00000
      6       0.7444      1.00000
      7       1.0253      1.00000
      8       1.7865      1.00000
      9       2.3285      1.00000
     10       2.5924      1.00001
     11       3.9159     -0.00002
     12       5.2056     -0.00000
     13       5.4394     -0.00000
     14       5.6130     -0.00000
     15       7.3062     -0.00000
     16       7.6390     -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
  8.063  13.763   0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.763  23.488   0.000  -0.004   0.000  -0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.063  13.763   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.763  23.488   0.000  -0.004  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.282 -62.107  -0.000  -0.077  -0.000   0.000  -0.023   0.000
-62.107  33.172   0.000   0.032   0.000  -0.000   0.014  -0.000
 -0.000   0.000   2.117   0.000   0.000  -0.328  -0.000  -0.000
 -0.077   0.032   0.000   1.656   0.000  -0.000  -0.255  -0.000
 -0.000   0.000   0.000   0.000   2.117  -0.000  -0.000  -0.328
  0.000  -0.000  -0.328  -0.000  -0.000   0.051   0.000   0.000
 -0.023   0.014  -0.000  -0.255  -0.000   0.000   0.039   0.000
  0.000  -0.000  -0.000  -0.000  -0.328   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      0.0011: real time      0.0011
    FORHF :  cpu time    198.5913: real time    199.3427
    FORNL :  cpu time      0.2622: real time      0.2640
    FORCOR:  cpu time      1.2531: real time      1.2561
    OFIELD:  cpu time      0.0002: real time      0.0002

 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
 -----------------------------------------------------------------------------------------------
   0.364E-05 0.818E-06 0.184E+03   0.507E-13 0.260E-13 -.183E+03   -.401E-05 -.160E-05 -.123E+01
   0.441E-05 -.341E-05 0.920E+02   -.106E-14 0.562E-14 -.922E+02   -.475E-05 0.429E-05 0.237E+00
   -.585E-05 0.295E-05 -.726E+00   -.144E-12 -.853E-13 0.722E+00   0.903E-05 -.299E-05 0.862E-02
   -.114E-04 -.757E-05 -.934E+02   0.137E-12 0.779E-13 0.934E+02   0.180E-04 0.111E-04 0.604E-01
   0.337E-06 0.735E-05 -.182E+03   -.386E-13 -.208E-13 0.181E+03   -.268E-05 -.778E-05 0.933E+00
 -----------------------------------------------------------------------------------------------
   -.950E-05 0.680E-07 -.929E-02   0.439E-14 0.346E-14 0.284E-13   0.156E-04 0.307E-05 0.116E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000002     -0.000002     -0.085315
      0.00000      0.00000      2.33311        -0.000002     -0.000000      0.117495
      1.42873      0.82488      4.63923         0.000001     -0.000001      0.003362
      2.85746      1.64976      6.94712         0.000006      0.000003     -0.007629
      0.00000      0.00000      9.33767        -0.000003     -0.000001     -0.027914
 -----------------------------------------------------------------------------------
    total drift:                                0.000007      0.000003      0.003912


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88812089 eV

  energy  without entropy=      -13.88898616  energy(sigma->0) =      -13.88840931
 
 d Force = 0.2475419E-03[ 0.209E-03, 0.286E-03]  d Energy = 0.2572997E-03-0.976E-05
 d Force =-0.1776417E+01[-0.178E+01,-0.178E+01]  d Ewald  =-0.1776417E+01 0.799E-07


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


    POTLOK:  cpu time      1.2533: real time      1.2563


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.409E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  24.9299
 eigenvalue spectrum of G is 24.9299


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


    WAVPRE:  cpu time      0.7462: real time      0.8627
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0585: real time      0.0587
    POTLOK:  cpu time      1.2522: real time      1.2552
    EDDIAG:  cpu time    252.8862: real time    253.8610
    CHARGE:  cpu time      0.1418: real time      0.1424
 writing wavefunctions
     LOOP+:  cpu time   3761.2698: real time   3775.9082


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


    POTLOK:  cpu time      0.4580: real time      0.4595
    SETDIJ:  cpu time      0.7993: real time      0.8009
    TRIAL :  cpu time    254.0042: real time    254.9782
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1355: real time      0.1362
    --------------------------------------------
      LOOP:  cpu time    255.4013: real time    256.4529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1109238E-01  (-0.5300058E-02)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011419 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       415.20453210
  -Hartree energ DENC   =      -712.80097613
  -exchange      EXHF   =        33.35368472
  -V(xc)+E(xc)   XCENC  =       -83.52675771
  PAW double counting   =    101486.79009402  -101385.83871305
  entropy T*S    EENTRO =         0.00185378
  eigenvalues    EBANDS =       -35.64200946
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.87701989 eV

  energy without entropy =      -13.87887366  energy(sigma->0) =      -13.87763781
  exchange ACFDT corr.  =        -0.00202011  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4583: real time      0.4598
    SETDIJ:  cpu time      0.7993: real time      0.8009
    TRIAL :  cpu time    253.0817: real time    254.0464
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1360: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time    254.4780: real time    255.4464

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3364933E-02  (-0.4729930E-02)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0011129 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       415.20453210
  -Hartree energ DENC   =      -713.59759417
  -exchange      EXHF   =        33.35803899
  -V(xc)+E(xc)   XCENC  =       -83.52534893
  PAW double counting   =    101480.14539026  -101379.19417770
  entropy T*S    EENTRO =         0.00186384
  eigenvalues    EBANDS =       -34.85446340
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88038482 eV

  energy without entropy =      -13.88224866  energy(sigma->0) =      -13.88100610
  exchange ACFDT corr.  =        -0.00194180  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4590: real time      0.4604
    SETDIJ:  cpu time      0.8021: real time      0.8037
    TRIAL :  cpu time    252.5750: real time    253.5367
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1410: real time      0.1417
    --------------------------------------------
      LOOP:  cpu time    253.9798: real time    254.9453

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3408956E-02  (-0.2553823E-02)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0010786 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       415.20453210
  -Hartree energ DENC   =      -713.93342773
  -exchange      EXHF   =        33.36120114
  -V(xc)+E(xc)   XCENC  =       -83.52434120
  PAW double counting   =    101479.28826921  -101378.33703515
  entropy T*S    EENTRO =         0.00182318
  eigenvalues    EBANDS =       -34.52624023
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88379378 eV

  energy without entropy =      -13.88561696  energy(sigma->0) =      -13.88440150
  exchange ACFDT corr.  =        -0.00224314  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7979: real time      0.7996
    TRIAL :  cpu time    252.9315: real time    253.8798
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1409: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time    254.3300: real time    255.2822

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2065437E-02  (-0.1523508E-02)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0010458 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       415.20453210
  -Hartree energ DENC   =      -713.77666281
  -exchange      EXHF   =        33.36236820
  -V(xc)+E(xc)   XCENC  =       -83.52401410
  PAW double counting   =    101483.89074999  -101382.93946968
  entropy T*S    EENTRO =         0.00179635
  eigenvalues    EBANDS =       -34.68657035
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88585921 eV

  energy without entropy =      -13.88765557  energy(sigma->0) =      -13.88645800
  exchange ACFDT corr.  =        -0.00224390  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.8016: real time      0.8032
    TRIAL :  cpu time    254.0420: real time    254.9607
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1416: real time      0.1423
    --------------------------------------------
      LOOP:  cpu time    255.4450: real time    256.3674

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1074001E-02  (-0.9235297E-03)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0010174 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       415.20453210
  -Hartree energ DENC   =      -713.60908722
  -exchange      EXHF   =        33.36267192
  -V(xc)+E(xc)   XCENC  =       -83.52396567
  PAW double counting   =    101493.52977476  -101392.57840626
  entropy T*S    EENTRO =         0.00179466
  eigenvalues    EBANDS =       -34.85563344
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88693321 eV

  energy without entropy =      -13.88872787  energy(sigma->0) =      -13.88753143
  exchange ACFDT corr.  =        -0.00197776  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4583
    SETDIJ:  cpu time      0.8006: real time      0.8023
    TRIAL :  cpu time    253.2974: real time    254.2230
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1410: real time      0.1417
    --------------------------------------------
      LOOP:  cpu time    254.6986: real time    255.6280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6726784E-03  (-0.4512354E-03)
 number of electron      15.0000000 magnetization      -0.0000009
 augmentation part       -0.0009928 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       415.20453210
  -Hartree energ DENC   =      -713.63526322
  -exchange      EXHF   =        33.36280607
  -V(xc)+E(xc)   XCENC  =       -83.52394315
  PAW double counting   =    101508.54696685  -101407.59546580
  entropy T*S    EENTRO =         0.00181096
  eigenvalues    EBANDS =       -34.83041765
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88760589 eV

  energy without entropy =      -13.88941686  energy(sigma->0) =      -13.88820955
  exchange ACFDT corr.  =        -0.00197741  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7971: real time      0.7988
    TRIAL :  cpu time    253.0995: real time    254.0309
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1413: real time      0.1419
    --------------------------------------------
      LOOP:  cpu time    254.4983: real time    255.4335

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3572710E-03  (-0.2669152E-03)
 number of electron      15.0000000 magnetization      -0.0000009
 augmentation part       -0.0009729 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       415.20453210
  -Hartree energ DENC   =      -713.72757198
  -exchange      EXHF   =        33.36285179
  -V(xc)+E(xc)   XCENC  =       -83.52394265
  PAW double counting   =    101526.57899246  -101425.62753069
  entropy T*S    EENTRO =         0.00181470
  eigenvalues    EBANDS =       -34.73848940
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88796316 eV

  energy without entropy =      -13.88977786  energy(sigma->0) =      -13.88856806
  exchange ACFDT corr.  =        -0.00196459  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.7975: real time      0.7992
    TRIAL :  cpu time    253.2821: real time    254.2119
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1413: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time    254.6809: real time    255.6144

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2032244E-03  (-0.1827620E-03)
 number of electron      15.0000000 magnetization      -0.0000010
 augmentation part       -0.0009568 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       415.20453210
  -Hartree energ DENC   =      -713.72200318
  -exchange      EXHF   =        33.36265255
  -V(xc)+E(xc)   XCENC  =       -83.52402484
  PAW double counting   =    101544.77800154  -101443.82652812
  entropy T*S    EENTRO =         0.00180411
  eigenvalues    EBANDS =       -34.74399539
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88816639 eV

  energy without entropy =      -13.88997050  energy(sigma->0) =      -13.88876776
  exchange ACFDT corr.  =        -0.00195984  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7981: real time      0.7997
    TRIAL :  cpu time    252.3969: real time    253.3192
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1426: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time    253.7972: real time    254.7233

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1390302E-03  (-0.9630486E-04)
 number of electron      15.0000000 magnetization      -0.0000011
 augmentation part       -0.0009428 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       415.20453210
  -Hartree energ DENC   =      -713.65284941
  -exchange      EXHF   =        33.36238887
  -V(xc)+E(xc)   XCENC  =       -83.52413005
  PAW double counting   =    101564.18175876  -101463.23030703
  entropy T*S    EENTRO =         0.00180169
  eigenvalues    EBANDS =       -34.81288701
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88830542 eV

  energy without entropy =      -13.89010711  energy(sigma->0) =      -13.88890598
  exchange ACFDT corr.  =        -0.00196448  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4589
    SETDIJ:  cpu time      0.7974: real time      0.7990
    TRIAL :  cpu time    252.3223: real time    253.2580
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1416: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time    253.7214: real time    254.6608

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7939555E-04  (-0.5625101E-04)
 number of electron      15.0000000 magnetization      -0.0000011
 augmentation part       -0.0009302 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       415.20453210
  -Hartree energ DENC   =      -713.63240265
  -exchange      EXHF   =        33.36237132
  -V(xc)+E(xc)   XCENC  =       -83.52415204
  PAW double counting   =    101584.74362178  -101483.79221341
  entropy T*S    EENTRO =         0.00180692
  eigenvalues    EBANDS =       -34.83332785
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88838481 eV

  energy without entropy =      -13.89019174  energy(sigma->0) =      -13.88898712
  exchange ACFDT corr.  =        -0.00196372  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4589
    SETDIJ:  cpu time      0.7993: real time      0.8009
    TRIAL :  cpu time    254.3638: real time    255.3306
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1422: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time    255.7654: real time    256.7361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4391226E-04  (-0.3149173E-04)
 number of electron      15.0000000 magnetization      -0.0000011
 augmentation part       -0.0009187 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       415.20453210
  -Hartree energ DENC   =      -713.66365861
  -exchange      EXHF   =        33.36253569
  -V(xc)+E(xc)   XCENC  =       -83.52410708
  PAW double counting   =    101605.78710836  -101504.83570271
  entropy T*S    EENTRO =         0.00181003
  eigenvalues    EBANDS =       -34.80232764
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88842873 eV

  energy without entropy =      -13.89023876  energy(sigma->0) =      -13.88903207
  exchange ACFDT corr.  =        -0.00195807  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4566: real time      0.4580
    SETDIJ:  cpu time      0.7987: real time      0.8003
    TRIAL :  cpu time    252.7199: real time    253.6834
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1428: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time    254.1206: real time    255.0878

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2363508E-04  (-0.1491671E-04)
 number of electron      15.0000000 magnetization      -0.0000011
 augmentation part       -0.0009092 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       415.20453210
  -Hartree energ DENC   =      -713.68892622
  -exchange      EXHF   =        33.36266551
  -V(xc)+E(xc)   XCENC  =       -83.52406777
  PAW double counting   =    101626.18734787  -101525.23591700
  entropy T*S    EENTRO =         0.00181026
  eigenvalues    EBANDS =       -34.77728113
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88845236 eV

  energy without entropy =      -13.89026262  energy(sigma->0) =      -13.88905578
  exchange ACFDT corr.  =        -0.00195413  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.7985: real time      0.8002
    TRIAL :  cpu time    253.0910: real time    254.0448
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1431: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time    254.4922: real time    255.4498

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1216499E-04  (-0.8304756E-05)
 number of electron      15.0000000 magnetization      -0.0000011
 augmentation part       -0.0009018 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       415.20453210
  -Hartree energ DENC   =      -713.68661123
  -exchange      EXHF   =        33.36269399
  -V(xc)+E(xc)   XCENC  =       -83.52406243
  PAW double counting   =    101643.83375319  -101542.88231804
  entropy T*S    EENTRO =         0.00180907
  eigenvalues    EBANDS =       -34.77964661
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88846453 eV

  energy without entropy =      -13.89027360  energy(sigma->0) =      -13.88906755
  exchange ACFDT corr.  =        -0.00195238  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4578: real time      0.4593
    SETDIJ:  cpu time      0.8016: real time      0.8033
    TRIAL :  cpu time    253.3105: real time    254.2779
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    252.3888: real time    253.3591
    CHARGE:  cpu time      0.1428: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time    507.1044: real time    509.0459

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6541052E-05  (-0.5107322E-05)
 number of electron      15.0000000 magnetization      -0.0000011
 augmentation part       -0.0008967 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       415.20453210
  -Hartree energ DENC   =      -713.67322309
  -exchange      EXHF   =        33.36265432
  -V(xc)+E(xc)   XCENC  =       -83.52407464
  PAW double counting   =    101658.56568057  -101557.61422417
  entropy T*S    EENTRO =         0.00180851
  eigenvalues    EBANDS =       -34.79302362
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88847107 eV

  energy without entropy =      -13.89027958  energy(sigma->0) =      -13.88907391
  exchange ACFDT corr.  =        -0.00195178  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0875


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7963       2 -69.6912       3 -69.7524       4 -69.7140       5 -69.8366
 
 
 
 E-fermi :   3.2461     XC(G=0):  -5.1091     alpha+bet : -8.9779

 Fermi energy:         3.2460795079

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9086      1.00000
      2      -9.9322      1.00000
      3      -8.5681      1.00000
      4      -6.7174      1.00000
      5      -4.2327      1.00000
      6      -1.5028      1.00000
      7       1.7881      1.00000
      8       4.6834     -0.00000
      9       5.3626     -0.00000
     10       7.9152     -0.00000
     11       8.0131     -0.00000
     12      11.8883      0.00000
     13      12.2153      0.00000
     14      16.0346      0.00000
     15      16.0459      0.00000
     16      16.0766      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6610      1.00000
      2      -9.6839      1.00000
      3      -8.3185      1.00000
      4      -6.4661      1.00000
      5      -3.9760      1.00000
      6      -1.2520      1.00000
      7       2.0423      1.00000
      8       4.9014     -0.00000
      9       5.5702     -0.00000
     10       8.1144     -0.00000
     11       8.2086     -0.00000
     12      12.0227      0.00000
     13      12.3094      0.00000
     14      12.8114      0.00000
     15      13.6082      0.00000
     16      14.1523      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6610      1.00000
      2      -9.6839      1.00000
      3      -8.3185      1.00000
      4      -6.4661      1.00000
      5      -3.9760      1.00000
      6      -1.2520      1.00000
      7       2.0423      1.00000
      8       4.9014     -0.00000
      9       5.5702     -0.00000
     10       8.1144     -0.00000
     11       8.2086     -0.00000
     12      12.0227      0.00000
     13      12.3094      0.00000
     14      12.8114      0.00000
     15      13.6082      0.00000
     16      14.1580      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6610      1.00000
      2      -9.6839      1.00000
      3      -8.3185      1.00000
      4      -6.4661      1.00000
      5      -3.9760      1.00000
      6      -1.2520      1.00000
      7       2.0423      1.00000
      8       4.9014     -0.00000
      9       5.5702     -0.00000
     10       8.1144     -0.00000
     11       8.2086     -0.00000
     12      12.0227      0.00000
     13      12.3094      0.00000
     14      12.8114      0.00000
     15      13.6082      0.00000
     16      14.3128      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9180      1.00000
      2      -8.9388      1.00000
      3      -7.5695      1.00000
      4      -5.7125      1.00000
      5      -3.2089      1.00000
      6      -0.5033      1.00000
      7       2.7770      1.00222
      8       5.5255     -0.00000
      9       6.1838     -0.00000
     10       8.3774     -0.00000
     11       8.7518      0.00000
     12       9.2736      0.00000
     13       9.7329      0.00000
     14      10.8134      0.00000
     15      12.2736      0.00000
     16      12.6249      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9180      1.00000
      2      -8.9388      1.00000
      3      -7.5695      1.00000
      4      -5.7125      1.00000
      5      -3.2089      1.00000
      6      -0.5033      1.00000
      7       2.7770      1.00222
      8       5.5255     -0.00000
      9       6.1838     -0.00000
     10       8.3774     -0.00000
     11       8.7518      0.00000
     12       9.2736      0.00000
     13       9.7329      0.00000
     14      10.8134      0.00000
     15      12.3184      0.00000
     16      12.6253      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9180      1.00000
      2      -8.9388      1.00000
      3      -7.5695      1.00000
      4      -5.7125      1.00000
      5      -3.2089      1.00000
      6      -0.5033      1.00000
      7       2.7770      1.00222
      8       5.5255     -0.00000
      9       6.1838     -0.00000
     10       8.3774     -0.00000
     11       8.7518      0.00000
     12       9.2736      0.00000
     13       9.7329      0.00000
     14      10.8134      0.00000
     15      12.2731      0.00000
     16      12.6251      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6788      1.00000
      2      -7.6955      1.00000
      3      -6.3200      1.00000
      4      -4.4582      1.00000
      5      -1.9432      1.00000
      6       0.7187      1.00000
      7       3.7695     -0.00068
      8       5.0062     -0.00000
      9       5.9777     -0.00000
     10       6.7215     -0.00000
     11       7.1841     -0.00000
     12       7.3380     -0.00000
     13       8.7961      0.00000
     14       9.7266      0.00000
     15       9.9739      0.00000
     16      10.9196      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6788      1.00000
      2      -7.6955      1.00000
      3      -6.3200      1.00000
      4      -4.4582      1.00000
      5      -1.9432      1.00000
      6       0.7187      1.00000
      7       3.7695     -0.00068
      8       5.0062     -0.00000
      9       5.9777     -0.00000
     10       6.7215     -0.00000
     11       7.1841     -0.00000
     12       7.3380     -0.00000
     13       8.7961      0.00000
     14       9.7266      0.00000
     15       9.9739      0.00000
     16      10.8824      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6788      1.00000
      2      -7.6955      1.00000
      3      -6.3200      1.00000
      4      -4.4582      1.00000
      5      -1.9432      1.00000
      6       0.7187      1.00000
      7       3.7695     -0.00068
      8       5.0062     -0.00000
      9       5.9777     -0.00000
     10       6.7215     -0.00000
     11       7.1841     -0.00000
     12       7.3380     -0.00000
     13       8.7961      0.00000
     14       9.7266      0.00000
     15       9.9739      0.00000
     16      10.8824      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9408      1.00000
      2      -5.9510      1.00000
      3      -4.5688      1.00000
      4      -2.7129      1.00000
      5      -0.2641      1.00000
      6       1.1734      1.00000
      7       2.1017      1.00000
      8       2.8714      1.01172
      9       3.7799     -0.00053
     10       5.4625     -0.00000
     11       5.7381     -0.00000
     12       7.7387     -0.00000
     13       8.2136     -0.00000
     14       8.6878     -0.00000
     15       9.9687      0.00000
     16      10.9015      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9408      1.00000
      2      -5.9510      1.00000
      3      -4.5688      1.00000
      4      -2.7129      1.00000
      5      -0.2641      1.00000
      6       1.1734      1.00000
      7       2.1017      1.00000
      8       2.8714      1.01172
      9       3.7799     -0.00053
     10       5.4625     -0.00000
     11       5.7381     -0.00000
     12       7.7387     -0.00000
     13       8.2136     -0.00000
     14       8.6878     -0.00000
     15       9.9686      0.00000
     16      10.9206      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9408      1.00000
      2      -5.9510      1.00000
      3      -4.5688      1.00000
      4      -2.7129      1.00000
      5      -0.2641      1.00000
      6       1.1734      1.00000
      7       2.1017      1.00000
      8       2.8714      1.01172
      9       3.7799     -0.00053
     10       5.4625     -0.00000
     11       5.7381     -0.00000
     12       7.7387     -0.00000
     13       8.2136     -0.00000
     14       8.6878     -0.00000
     15       9.9686      0.00000
     16      10.8774      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7002      1.00000
      2      -3.7055      1.00000
      3      -2.3372      1.00000
      4      -1.9695      1.00000
      5      -1.0685      1.00000
      6      -0.5333      1.00000
      7       0.5838      1.00000
      8       2.1892      1.00000
      9       2.5921      1.00002
     10       4.6681     -0.00000
     11       4.8885     -0.00000
     12       7.1652     -0.00000
     13       7.6660     -0.00000
     14       9.8037      0.00000
     15       9.9919      0.00000
     16      10.5030      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7002      1.00000
      2      -3.7055      1.00000
      3      -2.3372      1.00000
      4      -1.9695      1.00000
      5      -1.0685      1.00000
      6      -0.5333      1.00000
      7       0.5838      1.00000
      8       2.1892      1.00000
      9       2.5921      1.00002
     10       4.6681     -0.00000
     11       4.8885     -0.00000
     12       7.1652     -0.00000
     13       7.6660     -0.00000
     14       9.8037      0.00000
     15       9.9923      0.00000
     16      10.5132      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7002      1.00000
      2      -3.7055      1.00000
      3      -2.3372      1.00000
      4      -1.9695      1.00000
      5      -1.0685      1.00000
      6      -0.5333      1.00000
      7       0.5838      1.00000
      8       2.1892      1.00000
      9       2.5921      1.00002
     10       4.6681     -0.00000
     11       4.8885     -0.00000
     12       7.1652     -0.00000
     13       7.6660     -0.00000
     14       9.8037      0.00000
     15       9.9914      0.00000
     16      10.5123      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1657      1.00000
      2      -9.1872      1.00000
      3      -7.8193      1.00000
      4      -5.9636      1.00000
      5      -3.4641      1.00000
      6      -0.7520      1.00000
      7       2.5377      1.00000
      8       5.3264     -0.00000
      9       5.9821     -0.00000
     10       8.4925     -0.00000
     11       8.5610     -0.00000
     12      10.9566      0.00000
     13      10.9979      0.00000
     14      11.5390      0.00000
     15      11.7005      0.00000
     16      12.5987      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1657      1.00000
      2      -9.1872      1.00000
      3      -7.8193      1.00000
      4      -5.9636      1.00000
      5      -3.4641      1.00000
      6      -0.7520      1.00000
      7       2.5377      1.00000
      8       5.3264     -0.00000
      9       5.9821     -0.00000
     10       8.4925     -0.00000
     11       8.5610     -0.00000
     12      10.9566      0.00000
     13      10.9979      0.00000
     14      11.5391      0.00000
     15      11.7010      0.00000
     16      12.5612      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1657      1.00000
      2      -9.1872      1.00000
      3      -7.8193      1.00000
      4      -5.9636      1.00000
      5      -3.4641      1.00000
      6      -0.7520      1.00000
      7       2.5377      1.00000
      8       5.3264     -0.00000
      9       5.9821     -0.00000
     10       8.4925     -0.00000
     11       8.5610     -0.00000
     12      10.9566      0.00000
     13      10.9980      0.00000
     14      11.5390      0.00000
     15      11.7021      0.00000
     16      12.5825      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1746      1.00000
      2      -8.1931      1.00000
      3      -6.8200      1.00000
      4      -4.9597      1.00000
      5      -2.4470      1.00000
      6       0.2375      1.00000
      7       3.4614     -0.03120
      8       6.0092     -0.00000
      9       6.7256     -0.00000
     10       7.2738     -0.00000
     11       7.9268     -0.00000
     12       8.9536      0.00000
     13       9.1667      0.00000
     14       9.5970      0.00000
     15       9.8057      0.00000
     16      10.2586      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1746      1.00000
      2      -8.1931      1.00000
      3      -6.8200      1.00000
      4      -4.9597      1.00000
      5      -2.4470      1.00000
      6       0.2375      1.00000
      7       3.4614     -0.03120
      8       6.0092     -0.00000
      9       6.7256     -0.00000
     10       7.2738     -0.00000
     11       7.9268     -0.00000
     12       8.9536      0.00000
     13       9.1667      0.00000
     14       9.5971      0.00000
     15       9.8057      0.00000
     16      10.2588      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1746      1.00000
      2      -8.1931      1.00000
      3      -6.8200      1.00000
      4      -4.9597      1.00000
      5      -2.4470      1.00000
      6       0.2375      1.00000
      7       3.4614     -0.03120
      8       6.0092     -0.00000
      9       6.7256     -0.00000
     10       7.2738     -0.00000
     11       7.9268     -0.00000
     12       8.9536      0.00000
     13       9.1667      0.00000
     14       9.5970      0.00000
     15       9.8057      0.00000
     16      10.2588      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1746      1.00000
      2      -8.1931      1.00000
      3      -6.8200      1.00000
      4      -4.9597      1.00000
      5      -2.4470      1.00000
      6       0.2375      1.00000
      7       3.4614     -0.03120
      8       6.0092     -0.00000
      9       6.7256     -0.00000
     10       7.2738     -0.00000
     11       7.9268     -0.00000
     12       8.9536      0.00000
     13       9.1667      0.00000
     14       9.5971      0.00000
     15       9.8057      0.00000
     16      10.2586      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1746      1.00000
      2      -8.1931      1.00000
      3      -6.8200      1.00000
      4      -4.9597      1.00000
      5      -2.4470      1.00000
      6       0.2375      1.00000
      7       3.4614     -0.03120
      8       6.0092     -0.00000
      9       6.7256     -0.00000
     10       7.2738     -0.00000
     11       7.9268     -0.00000
     12       8.9536      0.00000
     13       9.1667      0.00000
     14       9.5971      0.00000
     15       9.8057      0.00000
     16      10.2592      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1746      1.00000
      2      -8.1931      1.00000
      3      -6.8200      1.00000
      4      -4.9597      1.00000
      5      -2.4470      1.00000
      6       0.2375      1.00000
      7       3.4614     -0.03120
      8       6.0092     -0.00000
      9       6.7256     -0.00000
     10       7.2738     -0.00000
     11       7.9268     -0.00000
     12       8.9536      0.00000
     13       9.1667      0.00000
     14       9.5970      0.00000
     15       9.8057      0.00000
     16      10.2586      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6860      1.00000
      2      -6.6992      1.00000
      3      -5.3193      1.00000
      4      -3.4581      1.00000
      5      -0.9524      1.00000
      6       1.6239      1.00000
      7       3.1619      0.82362
      8       4.2291     -0.00000
      9       5.1575     -0.00000
     10       5.6129     -0.00000
     11       7.1564     -0.00000
     12       7.5057     -0.00000
     13       8.0445     -0.00000
     14       8.4835     -0.00000
     15       9.0398      0.00000
     16       9.6556      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6860      1.00000
      2      -6.6992      1.00000
      3      -5.3193      1.00000
      4      -3.4581      1.00000
      5      -0.9524      1.00000
      6       1.6239      1.00000
      7       3.1619      0.82362
      8       4.2291     -0.00000
      9       5.1575     -0.00000
     10       5.6129     -0.00000
     11       7.1564     -0.00000
     12       7.5057     -0.00000
     13       8.0445     -0.00000
     14       8.4835     -0.00000
     15       9.0398      0.00000
     16       9.6556      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6860      1.00000
      2      -6.6992      1.00000
      3      -5.3193      1.00000
      4      -3.4581      1.00000
      5      -0.9524      1.00000
      6       1.6239      1.00000
      7       3.1619      0.82363
      8       4.2291     -0.00000
      9       5.1575     -0.00000
     10       5.6129     -0.00000
     11       7.1564     -0.00000
     12       7.5057     -0.00000
     13       8.0445     -0.00000
     14       8.4835     -0.00000
     15       9.0398      0.00000
     16       9.6556      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6860      1.00000
      2      -6.6992      1.00000
      3      -5.3193      1.00000
      4      -3.4581      1.00000
      5      -0.9524      1.00000
      6       1.6239      1.00000
      7       3.1619      0.82362
      8       4.2291     -0.00000
      9       5.1575     -0.00000
     10       5.6129     -0.00000
     11       7.1564     -0.00000
     12       7.5057     -0.00000
     13       8.0445     -0.00000
     14       8.4835     -0.00000
     15       9.0398      0.00000
     16       9.6556      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6860      1.00000
      2      -6.6992      1.00000
      3      -5.3193      1.00000
      4      -3.4581      1.00000
      5      -0.9524      1.00000
      6       1.6239      1.00000
      7       3.1619      0.82363
      8       4.2291     -0.00000
      9       5.1575     -0.00000
     10       5.6129     -0.00000
     11       7.1564     -0.00000
     12       7.5057     -0.00000
     13       8.0445     -0.00000
     14       8.4835     -0.00000
     15       9.0398      0.00000
     16       9.6556      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6860      1.00000
      2      -6.6992      1.00000
      3      -5.3193      1.00000
      4      -3.4581      1.00000
      5      -0.9524      1.00000
      6       1.6239      1.00000
      7       3.1619      0.82361
      8       4.2291     -0.00000
      9       5.1575     -0.00000
     10       5.6129     -0.00000
     11       7.1564     -0.00000
     12       7.5057     -0.00000
     13       8.0445     -0.00000
     14       8.4835     -0.00000
     15       9.0398      0.00000
     16       9.6556      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6958      1.00000
      2      -4.7028      1.00000
      3      -3.3210      1.00000
      4      -1.4968      1.00000
      5      -0.2767      1.00000
      6       0.4810      1.00000
      7       1.3440      1.00000
      8       2.4222      1.00000
      9       3.7939     -0.00037
     10       4.0892     -0.00000
     11       6.2623     -0.00000
     12       6.7338     -0.00000
     13       7.7031     -0.00000
     14       8.4599     -0.00000
     15       8.9509      0.00000
     16       9.6120      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6958      1.00000
      2      -4.7028      1.00000
      3      -3.3210      1.00000
      4      -1.4968      1.00000
      5      -0.2767      1.00000
      6       0.4810      1.00000
      7       1.3440      1.00000
      8       2.4222      1.00000
      9       3.7939     -0.00037
     10       4.0892     -0.00000
     11       6.2623     -0.00000
     12       6.7338     -0.00000
     13       7.7030     -0.00000
     14       8.4594     -0.00000
     15       8.9635      0.00000
     16       9.6914      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6958      1.00000
      2      -4.7028      1.00000
      3      -3.3210      1.00000
      4      -1.4968      1.00000
      5      -0.2767      1.00000
      6       0.4810      1.00000
      7       1.3440      1.00000
      8       2.4222      1.00000
      9       3.7939     -0.00037
     10       4.0892     -0.00000
     11       6.2623     -0.00000
     12       6.7338     -0.00000
     13       7.7030     -0.00000
     14       8.4594     -0.00000
     15       8.9505      0.00000
     16       9.4018      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6958      1.00000
      2      -4.7028      1.00000
      3      -3.3210      1.00000
      4      -1.4968      1.00000
      5      -0.2767      1.00000
      6       0.4810      1.00000
      7       1.3440      1.00000
      8       2.4222      1.00000
      9       3.7939     -0.00037
     10       4.0892     -0.00000
     11       6.2623     -0.00000
     12       6.7338     -0.00000
     13       7.7031     -0.00000
     14       8.4595     -0.00000
     15       8.9505      0.00000
     16       9.4419      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6958      1.00000
      2      -4.7028      1.00000
      3      -3.3210      1.00000
      4      -1.4968      1.00000
      5      -0.2767      1.00000
      6       0.4810      1.00000
      7       1.3440      1.00000
      8       2.4222      1.00000
      9       3.7939     -0.00037
     10       4.0892     -0.00000
     11       6.2623     -0.00000
     12       6.7338     -0.00000
     13       7.7030     -0.00000
     14       8.4594     -0.00000
     15       8.9505      0.00000
     16       9.4025      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6958      1.00000
      2      -4.7028      1.00000
      3      -3.3210      1.00000
      4      -1.4968      1.00000
      5      -0.2767      1.00000
      6       0.4810      1.00000
      7       1.3440      1.00000
      8       2.4222      1.00000
      9       3.7939     -0.00037
     10       4.0892     -0.00000
     11       6.2623     -0.00000
     12       6.7338     -0.00000
     13       7.7030     -0.00000
     14       8.4594     -0.00000
     15       8.9505      0.00000
     16       9.4001      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.2177      1.00000
      2      -3.1924      1.00000
      3      -2.2195      1.00000
      4      -2.2181      1.00000
      5      -1.0796      1.00000
      6      -0.6864      1.00000
      7       0.8171      1.00000
      8       1.5797      1.00000
      9       3.6019     -0.01531
     10       3.7587     -0.00089
     11       5.8274     -0.00000
     12       6.2241     -0.00000
     13       7.3615     -0.00000
     14       8.1872     -0.00000
     15       9.0397      0.00000
     16       9.3184      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2177      1.00000
      2      -3.1923      1.00000
      3      -2.2195      1.00000
      4      -2.2181      1.00000
      5      -1.0796      1.00000
      6      -0.6864      1.00000
      7       0.8171      1.00000
      8       1.5797      1.00000
      9       3.6019     -0.01531
     10       3.7587     -0.00089
     11       5.8274     -0.00000
     12       6.2241     -0.00000
     13       7.3615     -0.00000
     14       8.1872     -0.00000
     15       9.0397      0.00000
     16       9.3133      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2177      1.00000
      2      -3.1924      1.00000
      3      -2.2195      1.00000
      4      -2.2181      1.00000
      5      -1.0796      1.00000
      6      -0.6864      1.00000
      7       0.8171      1.00000
      8       1.5797      1.00000
      9       3.6019     -0.01531
     10       3.7587     -0.00089
     11       5.8274     -0.00000
     12       6.2241     -0.00000
     13       7.3615     -0.00000
     14       8.1872     -0.00000
     15       9.0397      0.00000
     16       9.3152      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9340      1.00000
      2      -6.9485      1.00000
      3      -5.5696      1.00000
      4      -3.7079      1.00000
      5      -1.1952      1.00000
      6       1.4359      1.00000
      7       4.3399     -0.00000
      8       5.4446     -0.00000
      9       5.8488     -0.00000
     10       6.4951     -0.00000
     11       6.8113     -0.00000
     12       7.3073     -0.00000
     13       7.7860     -0.00000
     14       7.8953     -0.00000
     15       8.0223     -0.00000
     16       9.4089      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9340      1.00000
      2      -6.9485      1.00000
      3      -5.5696      1.00000
      4      -3.7079      1.00000
      5      -1.1952      1.00000
      6       1.4359      1.00000
      7       4.3399     -0.00000
      8       5.4446     -0.00000
      9       5.8488     -0.00000
     10       6.4951     -0.00000
     11       6.8113     -0.00000
     12       7.3073     -0.00000
     13       7.7860     -0.00000
     14       7.8953     -0.00000
     15       8.0223     -0.00000
     16       9.4327      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9340      1.00000
      2      -6.9485      1.00000
      3      -5.5696      1.00000
      4      -3.7079      1.00000
      5      -1.1952      1.00000
      6       1.4359      1.00000
      7       4.3399     -0.00000
      8       5.4446     -0.00000
      9       5.8488     -0.00000
     10       6.4951     -0.00000
     11       6.8113     -0.00000
     12       7.3073     -0.00000
     13       7.7860     -0.00000
     14       7.8953     -0.00000
     15       8.0223     -0.00000
     16       9.4127      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1927      1.00000
      2      -5.2022      1.00000
      3      -3.8185      1.00000
      4      -1.9716      1.00000
      5       0.4498      1.00000
      6       1.9016      1.00000
      7       2.7789      1.00233
      8       3.5255     -0.03193
      9       4.4412     -0.00000
     10       4.5948     -0.00000
     11       5.4983     -0.00000
     12       6.0643     -0.00000
     13       6.6737     -0.00000
     14       7.1704     -0.00000
     15       8.4654     -0.00000
     16       8.8396      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1927      1.00000
      2      -5.2022      1.00000
      3      -3.8185      1.00000
      4      -1.9716      1.00000
      5       0.4498      1.00000
      6       1.9016      1.00000
      7       2.7789      1.00233
      8       3.5255     -0.03193
      9       4.4412     -0.00000
     10       4.5948     -0.00000
     11       5.4983     -0.00000
     12       6.0643     -0.00000
     13       6.6737     -0.00000
     14       7.1704     -0.00000
     15       8.4637     -0.00000
     16       8.8383      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1927      1.00000
      2      -5.2022      1.00000
      3      -3.8185      1.00000
      4      -1.9716      1.00000
      5       0.4498      1.00000
      6       1.9016      1.00000
      7       2.7789      1.00233
      8       3.5255     -0.03193
      9       4.4412     -0.00000
     10       4.5948     -0.00000
     11       5.4983     -0.00000
     12       6.0643     -0.00000
     13       6.6737     -0.00000
     14       7.1704     -0.00000
     15       8.4621     -0.00000
     16       8.8281      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1927      1.00000
      2      -5.2022      1.00000
      3      -3.8185      1.00000
      4      -1.9716      1.00000
      5       0.4498      1.00000
      6       1.9016      1.00000
      7       2.7789      1.00233
      8       3.5255     -0.03193
      9       4.4412     -0.00000
     10       4.5948     -0.00000
     11       5.4983     -0.00000
     12       6.0643     -0.00000
     13       6.6737     -0.00000
     14       7.1704     -0.00000
     15       8.4610     -0.00000
     16       8.8297      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1927      1.00000
      2      -5.2022      1.00000
      3      -3.8185      1.00000
      4      -1.9716      1.00000
      5       0.4498      1.00000
      6       1.9016      1.00000
      7       2.7789      1.00233
      8       3.5255     -0.03193
      9       4.4412     -0.00000
     10       4.5948     -0.00000
     11       5.4983     -0.00000
     12       6.0643     -0.00000
     13       6.6737     -0.00000
     14       7.1704     -0.00000
     15       8.4624     -0.00000
     16       8.8447      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1927      1.00000
      2      -5.2022      1.00000
      3      -3.8185      1.00000
      4      -1.9716      1.00000
      5       0.4498      1.00000
      6       1.9016      1.00000
      7       2.7789      1.00233
      8       3.5255     -0.03193
      9       4.4412     -0.00000
     10       4.5948     -0.00000
     11       5.4983     -0.00000
     12       6.0643     -0.00000
     13       6.6737     -0.00000
     14       7.1704     -0.00000
     15       8.5027     -0.00000
     16       8.9095      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9475      1.00000
      2      -2.9576      1.00000
      3      -1.5950      1.00000
      4      -1.2167      1.00000
      5      -0.3358      1.00000
      6       0.1842      1.00000
      7       1.3103      1.00000
      8       2.8146      1.00464
      9       3.1769      0.77577
     10       4.0709     -0.00000
     11       4.8358     -0.00000
     12       5.6183     -0.00000
     13       5.9007     -0.00000
     14       6.7885     -0.00000
     15       7.9233     -0.00000
     16       8.2807     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9475      1.00000
      2      -2.9576      1.00000
      3      -1.5950      1.00000
      4      -1.2167      1.00000
      5      -0.3358      1.00000
      6       0.1842      1.00000
      7       1.3103      1.00000
      8       2.8146      1.00464
      9       3.1769      0.77579
     10       4.0709     -0.00000
     11       4.8358     -0.00000
     12       5.6183     -0.00000
     13       5.9007     -0.00000
     14       6.7885     -0.00000
     15       7.9229     -0.00000
     16       8.3437     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9475      1.00000
      2      -2.9576      1.00000
      3      -1.5950      1.00000
      4      -1.2167      1.00000
      5      -0.3358      1.00000
      6       0.1842      1.00000
      7       1.3103      1.00000
      8       2.8146      1.00464
      9       3.1769      0.77582
     10       4.0709     -0.00000
     11       4.8358     -0.00000
     12       5.6183     -0.00000
     13       5.9007     -0.00000
     14       6.7885     -0.00000
     15       7.9229     -0.00000
     16       8.3815     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9475      1.00000
      2      -2.9576      1.00000
      3      -1.5950      1.00000
      4      -1.2167      1.00000
      5      -0.3358      1.00000
      6       0.1842      1.00000
      7       1.3103      1.00000
      8       2.8146      1.00464
      9       3.1769      0.77576
     10       4.0709     -0.00000
     11       4.8358     -0.00000
     12       5.6183     -0.00000
     13       5.9007     -0.00000
     14       6.7885     -0.00000
     15       7.9230     -0.00000
     16       8.3092     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9475      1.00000
      2      -2.9576      1.00000
      3      -1.5950      1.00000
      4      -1.2167      1.00000
      5      -0.3358      1.00000
      6       0.1842      1.00000
      7       1.3103      1.00000
      8       2.8146      1.00464
      9       3.1769      0.77582
     10       4.0709     -0.00000
     11       4.8358     -0.00000
     12       5.6183     -0.00000
     13       5.9007     -0.00000
     14       6.7885     -0.00000
     15       7.9229     -0.00000
     16       8.2758     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9475      1.00000
      2      -2.9576      1.00000
      3      -1.5950      1.00000
      4      -1.2167      1.00000
      5      -0.3358      1.00000
      6       0.1842      1.00000
      7       1.3103      1.00000
      8       2.8146      1.00464
      9       3.1769      0.77581
     10       4.0709     -0.00000
     11       4.8358     -0.00000
     12       5.6183     -0.00000
     13       5.9007     -0.00000
     14       6.7885     -0.00000
     15       7.9232     -0.00000
     16       8.4044     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1950      1.00000
      2      -3.2055      1.00000
      3      -1.8308      1.00000
      4      -0.0652      1.00000
      5       1.1974      1.00000
      6       1.2063      1.00000
      7       1.7697      1.00000
      8       2.1762      1.00000
      9       2.9284      1.02354
     10       3.4415     -0.02253
     11       4.2102     -0.00000
     12       5.3071     -0.00000
     13       5.3516     -0.00000
     14       6.0162     -0.00000
     15       7.8835     -0.00000
     16       7.9328     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1950      1.00000
      2      -3.2055      1.00000
      3      -1.8308      1.00000
      4      -0.0652      1.00000
      5       1.1974      1.00000
      6       1.2063      1.00000
      7       1.7697      1.00000
      8       2.1762      1.00000
      9       2.9284      1.02354
     10       3.4415     -0.02253
     11       4.2102     -0.00000
     12       5.3071     -0.00000
     13       5.3515     -0.00000
     14       6.0162     -0.00000
     15       7.8821     -0.00000
     16       7.9309     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1950      1.00000
      2      -3.2055      1.00000
      3      -1.8308      1.00000
      4      -0.0652      1.00000
      5       1.1974      1.00000
      6       1.2063      1.00000
      7       1.7697      1.00000
      8       2.1762      1.00000
      9       2.9284      1.02354
     10       3.4415     -0.02253
     11       4.2102     -0.00000
     12       5.3071     -0.00000
     13       5.3515     -0.00000
     14       6.0162     -0.00000
     15       7.8855     -0.00000
     16       7.9309     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.7168      1.00000
      2      -1.6882      1.00000
      3      -0.7583      1.00000
      4      -0.7160      1.00000
      5       0.3709      1.00000
      6       0.7374      1.00000
      7       0.9983      1.00000
      8       1.7775      1.00000
      9       2.3201      1.00000
     10       2.5835      1.00001
     11       3.9112     -0.00001
     12       5.2070     -0.00000
     13       5.4524     -0.00000
     14       5.6111     -0.00000
     15       7.3063     -0.00000
     16       7.6376     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7168      1.00000
      2      -1.6882      1.00000
      3      -0.7583      1.00000
      4      -0.7160      1.00000
      5       0.3709      1.00000
      6       0.7374      1.00000
      7       0.9983      1.00000
      8       1.7775      1.00000
      9       2.3201      1.00000
     10       2.5835      1.00001
     11       3.9112     -0.00001
     12       5.2070     -0.00000
     13       5.4524     -0.00000
     14       5.6111     -0.00000
     15       7.3064     -0.00000
     16       7.6679     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7168      1.00000
      2      -1.6882      1.00000
      3      -0.7583      1.00000
      4      -0.7160      1.00000
      5       0.3709      1.00000
      6       0.7374      1.00000
      7       0.9983      1.00000
      8       1.7775      1.00000
      9       2.3201      1.00000
     10       2.5835      1.00001
     11       3.9112     -0.00001
     12       5.2070     -0.00000
     13       5.4524     -0.00000
     14       5.6111     -0.00000
     15       7.3063     -0.00000
     16       7.6503     -0.00000
 Fermi energy:         3.2460795079

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9086      1.00000
      2      -9.9322      1.00000
      3      -8.5681      1.00000
      4      -6.7174      1.00000
      5      -4.2327      1.00000
      6      -1.5028      1.00000
      7       1.7881      1.00000
      8       4.6834     -0.00000
      9       5.3626     -0.00000
     10       7.9152     -0.00000
     11       8.0131     -0.00000
     12      11.8883      0.00000
     13      12.2153      0.00000
     14      16.0389      0.00000
     15      16.0509      0.00000
     16      16.1587      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6610      1.00000
      2      -9.6839      1.00000
      3      -8.3185      1.00000
      4      -6.4661      1.00000
      5      -3.9760      1.00000
      6      -1.2520      1.00000
      7       2.0423      1.00000
      8       4.9014     -0.00000
      9       5.5702     -0.00000
     10       8.1144     -0.00000
     11       8.2086     -0.00000
     12      12.0227      0.00000
     13      12.3094      0.00000
     14      12.8114      0.00000
     15      13.6082      0.00000
     16      14.1746      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6610      1.00000
      2      -9.6839      1.00000
      3      -8.3185      1.00000
      4      -6.4661      1.00000
      5      -3.9760      1.00000
      6      -1.2520      1.00000
      7       2.0423      1.00000
      8       4.9014     -0.00000
      9       5.5702     -0.00000
     10       8.1144     -0.00000
     11       8.2086     -0.00000
     12      12.0227      0.00000
     13      12.3094      0.00000
     14      12.8114      0.00000
     15      13.6082      0.00000
     16      14.1552      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6610      1.00000
      2      -9.6839      1.00000
      3      -8.3185      1.00000
      4      -6.4661      1.00000
      5      -3.9760      1.00000
      6      -1.2520      1.00000
      7       2.0423      1.00000
      8       4.9014     -0.00000
      9       5.5702     -0.00000
     10       8.1144     -0.00000
     11       8.2086     -0.00000
     12      12.0227      0.00000
     13      12.3094      0.00000
     14      12.8114      0.00000
     15      13.6082      0.00000
     16      14.1610      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9180      1.00000
      2      -8.9388      1.00000
      3      -7.5695      1.00000
      4      -5.7125      1.00000
      5      -3.2089      1.00000
      6      -0.5033      1.00000
      7       2.7770      1.00222
      8       5.5255     -0.00000
      9       6.1838     -0.00000
     10       8.3774     -0.00000
     11       8.7518      0.00000
     12       9.2736      0.00000
     13       9.7329      0.00000
     14      10.8134      0.00000
     15      12.2745      0.00000
     16      12.6277      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9180      1.00000
      2      -8.9388      1.00000
      3      -7.5695      1.00000
      4      -5.7125      1.00000
      5      -3.2089      1.00000
      6      -0.5033      1.00000
      7       2.7770      1.00222
      8       5.5255     -0.00000
      9       6.1838     -0.00000
     10       8.3774     -0.00000
     11       8.7518      0.00000
     12       9.2736      0.00000
     13       9.7329      0.00000
     14      10.8134      0.00000
     15      12.2728      0.00000
     16      12.6250      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9180      1.00000
      2      -8.9388      1.00000
      3      -7.5695      1.00000
      4      -5.7125      1.00000
      5      -3.2089      1.00000
      6      -0.5033      1.00000
      7       2.7770      1.00222
      8       5.5255     -0.00000
      9       6.1838     -0.00000
     10       8.3774     -0.00000
     11       8.7518      0.00000
     12       9.2736      0.00000
     13       9.7329      0.00000
     14      10.8134      0.00000
     15      12.2727      0.00000
     16      12.6248      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6788      1.00000
      2      -7.6955      1.00000
      3      -6.3200      1.00000
      4      -4.4582      1.00000
      5      -1.9432      1.00000
      6       0.7187      1.00000
      7       3.7695     -0.00068
      8       5.0062     -0.00000
      9       5.9777     -0.00000
     10       6.7215     -0.00000
     11       7.1841     -0.00000
     12       7.3380     -0.00000
     13       8.7961      0.00000
     14       9.7266      0.00000
     15       9.9739      0.00000
     16      10.8824      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6788      1.00000
      2      -7.6955      1.00000
      3      -6.3200      1.00000
      4      -4.4582      1.00000
      5      -1.9432      1.00000
      6       0.7187      1.00000
      7       3.7695     -0.00068
      8       5.0062     -0.00000
      9       5.9777     -0.00000
     10       6.7215     -0.00000
     11       7.1841     -0.00000
     12       7.3380     -0.00000
     13       8.7961      0.00000
     14       9.7266      0.00000
     15       9.9739      0.00000
     16      10.8824      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6788      1.00000
      2      -7.6955      1.00000
      3      -6.3200      1.00000
      4      -4.4582      1.00000
      5      -1.9432      1.00000
      6       0.7187      1.00000
      7       3.7695     -0.00068
      8       5.0062     -0.00000
      9       5.9777     -0.00000
     10       6.7215     -0.00000
     11       7.1841     -0.00000
     12       7.3380     -0.00000
     13       8.7961      0.00000
     14       9.7266      0.00000
     15       9.9739      0.00000
     16      10.8824      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9408      1.00000
      2      -5.9510      1.00000
      3      -4.5688      1.00000
      4      -2.7129      1.00000
      5      -0.2641      1.00000
      6       1.1734      1.00000
      7       2.1017      1.00000
      8       2.8714      1.01172
      9       3.7799     -0.00053
     10       5.4625     -0.00000
     11       5.7381     -0.00000
     12       7.7387     -0.00000
     13       8.2136     -0.00000
     14       8.6878     -0.00000
     15       9.9686      0.00000
     16      10.8731      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9408      1.00000
      2      -5.9510      1.00000
      3      -4.5688      1.00000
      4      -2.7129      1.00000
      5      -0.2641      1.00000
      6       1.1734      1.00000
      7       2.1017      1.00000
      8       2.8714      1.01172
      9       3.7799     -0.00053
     10       5.4625     -0.00000
     11       5.7381     -0.00000
     12       7.7387     -0.00000
     13       8.2136     -0.00000
     14       8.6878     -0.00000
     15       9.9686      0.00000
     16      10.8924      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9408      1.00000
      2      -5.9510      1.00000
      3      -4.5688      1.00000
      4      -2.7129      1.00000
      5      -0.2641      1.00000
      6       1.1734      1.00000
      7       2.1017      1.00000
      8       2.8714      1.01172
      9       3.7799     -0.00053
     10       5.4625     -0.00000
     11       5.7381     -0.00000
     12       7.7387     -0.00000
     13       8.2136     -0.00000
     14       8.6878     -0.00000
     15       9.9686      0.00000
     16      10.9336      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7002      1.00000
      2      -3.7055      1.00000
      3      -2.3372      1.00000
      4      -1.9695      1.00000
      5      -1.0685      1.00000
      6      -0.5333      1.00000
      7       0.5838      1.00000
      8       2.1892      1.00000
      9       2.5921      1.00002
     10       4.6681     -0.00000
     11       4.8885     -0.00000
     12       7.1652     -0.00000
     13       7.6660     -0.00000
     14       9.8037      0.00000
     15       9.9926      0.00000
     16      10.5029      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7002      1.00000
      2      -3.7055      1.00000
      3      -2.3372      1.00000
      4      -1.9695      1.00000
      5      -1.0685      1.00000
      6      -0.5333      1.00000
      7       0.5838      1.00000
      8       2.1892      1.00000
      9       2.5921      1.00002
     10       4.6681     -0.00000
     11       4.8885     -0.00000
     12       7.1652     -0.00000
     13       7.6660     -0.00000
     14       9.8042      0.00000
     15       9.9934      0.00000
     16      10.4329      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7002      1.00000
      2      -3.7055      1.00000
      3      -2.3372      1.00000
      4      -1.9695      1.00000
      5      -1.0685      1.00000
      6      -0.5333      1.00000
      7       0.5838      1.00000
      8       2.1892      1.00000
      9       2.5921      1.00002
     10       4.6681     -0.00000
     11       4.8886     -0.00000
     12       7.1652     -0.00000
     13       7.6660     -0.00000
     14       9.8037      0.00000
     15       9.9917      0.00000
     16      10.5069      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1657      1.00000
      2      -9.1872      1.00000
      3      -7.8193      1.00000
      4      -5.9636      1.00000
      5      -3.4641      1.00000
      6      -0.7520      1.00000
      7       2.5377      1.00000
      8       5.3264     -0.00000
      9       5.9821     -0.00000
     10       8.4925     -0.00000
     11       8.5610     -0.00000
     12      10.9566      0.00000
     13      10.9979      0.00000
     14      11.5390      0.00000
     15      11.7012      0.00000
     16      12.5658      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1657      1.00000
      2      -9.1872      1.00000
      3      -7.8193      1.00000
      4      -5.9636      1.00000
      5      -3.4641      1.00000
      6      -0.7520      1.00000
      7       2.5377      1.00000
      8       5.3264     -0.00000
      9       5.9821     -0.00000
     10       8.4925     -0.00000
     11       8.5610     -0.00000
     12      10.9566      0.00000
     13      10.9979      0.00000
     14      11.5391      0.00000
     15      11.7005      0.00000
     16      12.5780      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1657      1.00000
      2      -9.1872      1.00000
      3      -7.8193      1.00000
      4      -5.9636      1.00000
      5      -3.4641      1.00000
      6      -0.7520      1.00000
      7       2.5377      1.00000
      8       5.3264     -0.00000
      9       5.9821     -0.00000
     10       8.4925     -0.00000
     11       8.5610     -0.00000
     12      10.9566      0.00000
     13      10.9979      0.00000
     14      11.5390      0.00000
     15      11.7011      0.00000
     16      12.5493      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1746      1.00000
      2      -8.1931      1.00000
      3      -6.8200      1.00000
      4      -4.9597      1.00000
      5      -2.4470      1.00000
      6       0.2374      1.00000
      7       3.4614     -0.03120
      8       6.0092     -0.00000
      9       6.7256     -0.00000
     10       7.2738     -0.00000
     11       7.9268     -0.00000
     12       8.9536      0.00000
     13       9.1667      0.00000
     14       9.5971      0.00000
     15       9.8057      0.00000
     16      10.2603      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1746      1.00000
      2      -8.1931      1.00000
      3      -6.8200      1.00000
      4      -4.9597      1.00000
      5      -2.4470      1.00000
      6       0.2374      1.00000
      7       3.4614     -0.03120
      8       6.0092     -0.00000
      9       6.7256     -0.00000
     10       7.2738     -0.00000
     11       7.9268     -0.00000
     12       8.9536      0.00000
     13       9.1667      0.00000
     14       9.5970      0.00000
     15       9.8057      0.00000
     16      10.2598      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1746      1.00000
      2      -8.1931      1.00000
      3      -6.8200      1.00000
      4      -4.9597      1.00000
      5      -2.4470      1.00000
      6       0.2374      1.00000
      7       3.4614     -0.03120
      8       6.0092     -0.00000
      9       6.7256     -0.00000
     10       7.2738     -0.00000
     11       7.9268     -0.00000
     12       8.9536      0.00000
     13       9.1667      0.00000
     14       9.5970      0.00000
     15       9.8057      0.00000
     16      10.2591      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1746      1.00000
      2      -8.1931      1.00000
      3      -6.8200      1.00000
      4      -4.9597      1.00000
      5      -2.4470      1.00000
      6       0.2374      1.00000
      7       3.4614     -0.03120
      8       6.0092     -0.00000
      9       6.7256     -0.00000
     10       7.2738     -0.00000
     11       7.9268     -0.00000
     12       8.9536      0.00000
     13       9.1667      0.00000
     14       9.5970      0.00000
     15       9.8057      0.00000
     16      10.2587      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1746      1.00000
      2      -8.1931      1.00000
      3      -6.8200      1.00000
      4      -4.9597      1.00000
      5      -2.4470      1.00000
      6       0.2374      1.00000
      7       3.4614     -0.03120
      8       6.0092     -0.00000
      9       6.7256     -0.00000
     10       7.2738     -0.00000
     11       7.9268     -0.00000
     12       8.9536      0.00000
     13       9.1667      0.00000
     14       9.5970      0.00000
     15       9.8057      0.00000
     16      10.2587      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1746      1.00000
      2      -8.1931      1.00000
      3      -6.8200      1.00000
      4      -4.9597      1.00000
      5      -2.4470      1.00000
      6       0.2374      1.00000
      7       3.4614     -0.03120
      8       6.0092     -0.00000
      9       6.7256     -0.00000
     10       7.2738     -0.00000
     11       7.9268     -0.00000
     12       8.9536      0.00000
     13       9.1667      0.00000
     14       9.5970      0.00000
     15       9.8057      0.00000
     16      10.2588      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6860      1.00000
      2      -6.6992      1.00000
      3      -5.3193      1.00000
      4      -3.4581      1.00000
      5      -0.9524      1.00000
      6       1.6239      1.00000
      7       3.1619      0.82363
      8       4.2291     -0.00000
      9       5.1575     -0.00000
     10       5.6129     -0.00000
     11       7.1564     -0.00000
     12       7.5057     -0.00000
     13       8.0445     -0.00000
     14       8.4835     -0.00000
     15       9.0398      0.00000
     16       9.6556      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6860      1.00000
      2      -6.6992      1.00000
      3      -5.3193      1.00000
      4      -3.4581      1.00000
      5      -0.9524      1.00000
      6       1.6239      1.00000
      7       3.1619      0.82362
      8       4.2291     -0.00000
      9       5.1575     -0.00000
     10       5.6129     -0.00000
     11       7.1564     -0.00000
     12       7.5057     -0.00000
     13       8.0445     -0.00000
     14       8.4835     -0.00000
     15       9.0398      0.00000
     16       9.6562      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6860      1.00000
      2      -6.6992      1.00000
      3      -5.3193      1.00000
      4      -3.4581      1.00000
      5      -0.9524      1.00000
      6       1.6239      1.00000
      7       3.1619      0.82362
      8       4.2291     -0.00000
      9       5.1575     -0.00000
     10       5.6129     -0.00000
     11       7.1564     -0.00000
     12       7.5057     -0.00000
     13       8.0445     -0.00000
     14       8.4835     -0.00000
     15       9.0398      0.00000
     16       9.6556      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6860      1.00000
      2      -6.6992      1.00000
      3      -5.3193      1.00000
      4      -3.4581      1.00000
      5      -0.9524      1.00000
      6       1.6239      1.00000
      7       3.1619      0.82363
      8       4.2291     -0.00000
      9       5.1575     -0.00000
     10       5.6129     -0.00000
     11       7.1564     -0.00000
     12       7.5057     -0.00000
     13       8.0445     -0.00000
     14       8.4835     -0.00000
     15       9.0398      0.00000
     16       9.6556      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6860      1.00000
      2      -6.6992      1.00000
      3      -5.3193      1.00000
      4      -3.4581      1.00000
      5      -0.9524      1.00000
      6       1.6239      1.00000
      7       3.1619      0.82362
      8       4.2291     -0.00000
      9       5.1575     -0.00000
     10       5.6129     -0.00000
     11       7.1564     -0.00000
     12       7.5057     -0.00000
     13       8.0445     -0.00000
     14       8.4835     -0.00000
     15       9.0398      0.00000
     16       9.6556      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6860      1.00000
      2      -6.6992      1.00000
      3      -5.3193      1.00000
      4      -3.4581      1.00000
      5      -0.9524      1.00000
      6       1.6239      1.00000
      7       3.1619      0.82362
      8       4.2291     -0.00000
      9       5.1575     -0.00000
     10       5.6129     -0.00000
     11       7.1564     -0.00000
     12       7.5057     -0.00000
     13       8.0445     -0.00000
     14       8.4835     -0.00000
     15       9.0398      0.00000
     16       9.6557      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6958      1.00000
      2      -4.7028      1.00000
      3      -3.3210      1.00000
      4      -1.4968      1.00000
      5      -0.2767      1.00000
      6       0.4810      1.00000
      7       1.3440      1.00000
      8       2.4222      1.00000
      9       3.7939     -0.00037
     10       4.0892     -0.00000
     11       6.2623     -0.00000
     12       6.7338     -0.00000
     13       7.7030     -0.00000
     14       8.4594     -0.00000
     15       8.9505      0.00000
     16       9.4083      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6958      1.00000
      2      -4.7028      1.00000
      3      -3.3210      1.00000
      4      -1.4968      1.00000
      5      -0.2767      1.00000
      6       0.4810      1.00000
      7       1.3440      1.00000
      8       2.4222      1.00000
      9       3.7939     -0.00037
     10       4.0892     -0.00000
     11       6.2623     -0.00000
     12       6.7338     -0.00000
     13       7.7031     -0.00000
     14       8.4595     -0.00000
     15       8.9508      0.00000
     16       9.6420      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6958      1.00000
      2      -4.7028      1.00000
      3      -3.3210      1.00000
      4      -1.4968      1.00000
      5      -0.2767      1.00000
      6       0.4810      1.00000
      7       1.3440      1.00000
      8       2.4222      1.00000
      9       3.7939     -0.00037
     10       4.0892     -0.00000
     11       6.2623     -0.00000
     12       6.7338     -0.00000
     13       7.7030     -0.00000
     14       8.4594     -0.00000
     15       8.9505      0.00000
     16       9.4008      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6958      1.00000
      2      -4.7028      1.00000
      3      -3.3210      1.00000
      4      -1.4968      1.00000
      5      -0.2767      1.00000
      6       0.4810      1.00000
      7       1.3440      1.00000
      8       2.4222      1.00000
      9       3.7939     -0.00037
     10       4.0892     -0.00000
     11       6.2623     -0.00000
     12       6.7338     -0.00000
     13       7.7030     -0.00000
     14       8.4594     -0.00000
     15       8.9505      0.00000
     16       9.4003      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6958      1.00000
      2      -4.7028      1.00000
      3      -3.3210      1.00000
      4      -1.4968      1.00000
      5      -0.2767      1.00000
      6       0.4810      1.00000
      7       1.3440      1.00000
      8       2.4222      1.00000
      9       3.7939     -0.00037
     10       4.0892     -0.00000
     11       6.2623     -0.00000
     12       6.7338     -0.00000
     13       7.7030     -0.00000
     14       8.4594     -0.00000
     15       8.9505      0.00000
     16       9.4078      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6958      1.00000
      2      -4.7028      1.00000
      3      -3.3210      1.00000
      4      -1.4968      1.00000
      5      -0.2767      1.00000
      6       0.4810      1.00000
      7       1.3440      1.00000
      8       2.4222      1.00000
      9       3.7939     -0.00037
     10       4.0892     -0.00000
     11       6.2623     -0.00000
     12       6.7338     -0.00000
     13       7.7030     -0.00000
     14       8.4595     -0.00000
     15       8.9505      0.00000
     16       9.6004      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.2177      1.00000
      2      -3.1924      1.00000
      3      -2.2195      1.00000
      4      -2.2181      1.00000
      5      -1.0796      1.00000
      6      -0.6864      1.00000
      7       0.8171      1.00000
      8       1.5797      1.00000
      9       3.6019     -0.01531
     10       3.7587     -0.00089
     11       5.8274     -0.00000
     12       6.2241     -0.00000
     13       7.3615     -0.00000
     14       8.1872     -0.00000
     15       9.0397      0.00000
     16       9.3137      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2177      1.00000
      2      -3.1924      1.00000
      3      -2.2195      1.00000
      4      -2.2181      1.00000
      5      -1.0796      1.00000
      6      -0.6864      1.00000
      7       0.8171      1.00000
      8       1.5797      1.00000
      9       3.6019     -0.01531
     10       3.7587     -0.00089
     11       5.8274     -0.00000
     12       6.2241     -0.00000
     13       7.3615     -0.00000
     14       8.1872     -0.00000
     15       9.0397      0.00000
     16       9.3138      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2177      1.00000
      2      -3.1924      1.00000
      3      -2.2195      1.00000
      4      -2.2181      1.00000
      5      -1.0796      1.00000
      6      -0.6864      1.00000
      7       0.8171      1.00000
      8       1.5797      1.00000
      9       3.6019     -0.01531
     10       3.7587     -0.00089
     11       5.8274     -0.00000
     12       6.2241     -0.00000
     13       7.3615     -0.00000
     14       8.1872     -0.00000
     15       9.0397      0.00000
     16       9.3131      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9340      1.00000
      2      -6.9485      1.00000
      3      -5.5696      1.00000
      4      -3.7079      1.00000
      5      -1.1952      1.00000
      6       1.4359      1.00000
      7       4.3399     -0.00000
      8       5.4446     -0.00000
      9       5.8488     -0.00000
     10       6.4951     -0.00000
     11       6.8113     -0.00000
     12       7.3073     -0.00000
     13       7.7860     -0.00000
     14       7.8953     -0.00000
     15       8.0223     -0.00000
     16       9.5561      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9340      1.00000
      2      -6.9485      1.00000
      3      -5.5696      1.00000
      4      -3.7079      1.00000
      5      -1.1952      1.00000
      6       1.4359      1.00000
      7       4.3399     -0.00000
      8       5.4446     -0.00000
      9       5.8488     -0.00000
     10       6.4951     -0.00000
     11       6.8113     -0.00000
     12       7.3073     -0.00000
     13       7.7860     -0.00000
     14       7.8953     -0.00000
     15       8.0223     -0.00000
     16       9.5420      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9340      1.00000
      2      -6.9485      1.00000
      3      -5.5696      1.00000
      4      -3.7079      1.00000
      5      -1.1952      1.00000
      6       1.4359      1.00000
      7       4.3399     -0.00000
      8       5.4446     -0.00000
      9       5.8488     -0.00000
     10       6.4951     -0.00000
     11       6.8113     -0.00000
     12       7.3073     -0.00000
     13       7.7860     -0.00000
     14       7.8953     -0.00000
     15       8.0223     -0.00000
     16       9.4135      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1927      1.00000
      2      -5.2022      1.00000
      3      -3.8185      1.00000
      4      -1.9716      1.00000
      5       0.4498      1.00000
      6       1.9016      1.00000
      7       2.7789      1.00233
      8       3.5255     -0.03193
      9       4.4412     -0.00000
     10       4.5948     -0.00000
     11       5.4983     -0.00000
     12       6.0643     -0.00000
     13       6.6737     -0.00000
     14       7.1704     -0.00000
     15       8.4618     -0.00000
     16       8.8316      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1927      1.00000
      2      -5.2022      1.00000
      3      -3.8185      1.00000
      4      -1.9716      1.00000
      5       0.4498      1.00000
      6       1.9016      1.00000
      7       2.7789      1.00233
      8       3.5255     -0.03193
      9       4.4412     -0.00000
     10       4.5948     -0.00000
     11       5.4983     -0.00000
     12       6.0643     -0.00000
     13       6.6737     -0.00000
     14       7.1704     -0.00000
     15       8.4715     -0.00000
     16       8.8498      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1927      1.00000
      2      -5.2022      1.00000
      3      -3.8185      1.00000
      4      -1.9716      1.00000
      5       0.4498      1.00000
      6       1.9016      1.00000
      7       2.7789      1.00233
      8       3.5255     -0.03193
      9       4.4412     -0.00000
     10       4.5948     -0.00000
     11       5.4983     -0.00000
     12       6.0643     -0.00000
     13       6.6737     -0.00000
     14       7.1704     -0.00000
     15       8.4689     -0.00000
     16       8.8526      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1927      1.00000
      2      -5.2022      1.00000
      3      -3.8185      1.00000
      4      -1.9716      1.00000
      5       0.4498      1.00000
      6       1.9016      1.00000
      7       2.7789      1.00233
      8       3.5255     -0.03193
      9       4.4412     -0.00000
     10       4.5948     -0.00000
     11       5.4983     -0.00000
     12       6.0643     -0.00000
     13       6.6737     -0.00000
     14       7.1704     -0.00000
     15       8.4618     -0.00000
     16       8.8298      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1927      1.00000
      2      -5.2022      1.00000
      3      -3.8185      1.00000
      4      -1.9716      1.00000
      5       0.4498      1.00000
      6       1.9016      1.00000
      7       2.7789      1.00233
      8       3.5255     -0.03193
      9       4.4412     -0.00000
     10       4.5948     -0.00000
     11       5.4983     -0.00000
     12       6.0643     -0.00000
     13       6.6737     -0.00000
     14       7.1704     -0.00000
     15       8.4626     -0.00000
     16       8.9482      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1927      1.00000
      2      -5.2022      1.00000
      3      -3.8185      1.00000
      4      -1.9716      1.00000
      5       0.4498      1.00000
      6       1.9016      1.00000
      7       2.7789      1.00233
      8       3.5255     -0.03193
      9       4.4412     -0.00000
     10       4.5948     -0.00000
     11       5.4983     -0.00000
     12       6.0643     -0.00000
     13       6.6737     -0.00000
     14       7.1704     -0.00000
     15       8.4621     -0.00000
     16       8.8306      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9475      1.00000
      2      -2.9576      1.00000
      3      -1.5950      1.00000
      4      -1.2167      1.00000
      5      -0.3358      1.00000
      6       0.1842      1.00000
      7       1.3103      1.00000
      8       2.8146      1.00464
      9       3.1769      0.77580
     10       4.0709     -0.00000
     11       4.8358     -0.00000
     12       5.6183     -0.00000
     13       5.9007     -0.00000
     14       6.7885     -0.00000
     15       7.9228     -0.00000
     16       8.2828     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9475      1.00000
      2      -2.9576      1.00000
      3      -1.5950      1.00000
      4      -1.2167      1.00000
      5      -0.3358      1.00000
      6       0.1842      1.00000
      7       1.3103      1.00000
      8       2.8146      1.00464
      9       3.1769      0.77586
     10       4.0709     -0.00000
     11       4.8358     -0.00000
     12       5.6183     -0.00000
     13       5.9007     -0.00000
     14       6.7885     -0.00000
     15       7.9228     -0.00000
     16       8.3030     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9475      1.00000
      2      -2.9576      1.00000
      3      -1.5950      1.00000
      4      -1.2167      1.00000
      5      -0.3358      1.00000
      6       0.1842      1.00000
      7       1.3103      1.00000
      8       2.8146      1.00464
      9       3.1769      0.77579
     10       4.0709     -0.00000
     11       4.8358     -0.00000
     12       5.6183     -0.00000
     13       5.9007     -0.00000
     14       6.7885     -0.00000
     15       7.9228     -0.00000
     16       8.2789     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9475      1.00000
      2      -2.9576      1.00000
      3      -1.5950      1.00000
      4      -1.2167      1.00000
      5      -0.3358      1.00000
      6       0.1842      1.00000
      7       1.3103      1.00000
      8       2.8146      1.00464
      9       3.1769      0.77579
     10       4.0709     -0.00000
     11       4.8358     -0.00000
     12       5.6183     -0.00000
     13       5.9007     -0.00000
     14       6.7885     -0.00000
     15       7.9229     -0.00000
     16       8.4077     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9475      1.00000
      2      -2.9576      1.00000
      3      -1.5950      1.00000
      4      -1.2167      1.00000
      5      -0.3358      1.00000
      6       0.1842      1.00000
      7       1.3103      1.00000
      8       2.8146      1.00464
      9       3.1769      0.77577
     10       4.0709     -0.00000
     11       4.8358     -0.00000
     12       5.6183     -0.00000
     13       5.9007     -0.00000
     14       6.7885     -0.00000
     15       7.9229     -0.00000
     16       8.3444     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9475      1.00000
      2      -2.9576      1.00000
      3      -1.5950      1.00000
      4      -1.2167      1.00000
      5      -0.3358      1.00000
      6       0.1842      1.00000
      7       1.3103      1.00000
      8       2.8146      1.00464
      9       3.1769      0.77584
     10       4.0709     -0.00000
     11       4.8358     -0.00000
     12       5.6183     -0.00000
     13       5.9007     -0.00000
     14       6.7885     -0.00000
     15       7.9243     -0.00000
     16       8.3235     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1950      1.00000
      2      -3.2055      1.00000
      3      -1.8308      1.00000
      4      -0.0652      1.00000
      5       1.1974      1.00000
      6       1.2063      1.00000
      7       1.7697      1.00000
      8       2.1762      1.00000
      9       2.9284      1.02354
     10       3.4415     -0.02253
     11       4.2102     -0.00000
     12       5.3071     -0.00000
     13       5.3515     -0.00000
     14       6.0162     -0.00000
     15       7.8840     -0.00000
     16       7.9334     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1950      1.00000
      2      -3.2055      1.00000
      3      -1.8308      1.00000
      4      -0.0652      1.00000
      5       1.1974      1.00000
      6       1.2063      1.00000
      7       1.7697      1.00000
      8       2.1762      1.00000
      9       2.9284      1.02354
     10       3.4415     -0.02253
     11       4.2102     -0.00000
     12       5.3071     -0.00000
     13       5.3515     -0.00000
     14       6.0162     -0.00000
     15       7.8792     -0.00000
     16       7.9312     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1950      1.00000
      2      -3.2055      1.00000
      3      -1.8308      1.00000
      4      -0.0652      1.00000
      5       1.1974      1.00000
      6       1.2063      1.00000
      7       1.7697      1.00000
      8       2.1762      1.00000
      9       2.9284      1.02354
     10       3.4415     -0.02253
     11       4.2102     -0.00000
     12       5.3071     -0.00000
     13       5.3516     -0.00000
     14       6.0162     -0.00000
     15       7.8835     -0.00000
     16       7.9310     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.7168      1.00000
      2      -1.6882      1.00000
      3      -0.7583      1.00000
      4      -0.7160      1.00000
      5       0.3709      1.00000
      6       0.7374      1.00000
      7       0.9983      1.00000
      8       1.7775      1.00000
      9       2.3201      1.00000
     10       2.5835      1.00001
     11       3.9112     -0.00001
     12       5.2070     -0.00000
     13       5.4524     -0.00000
     14       5.6111     -0.00000
     15       7.3065     -0.00000
     16       7.6545     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7168      1.00000
      2      -1.6882      1.00000
      3      -0.7583      1.00000
      4      -0.7160      1.00000
      5       0.3709      1.00000
      6       0.7374      1.00000
      7       0.9983      1.00000
      8       1.7775      1.00000
      9       2.3201      1.00000
     10       2.5835      1.00001
     11       3.9112     -0.00001
     12       5.2070     -0.00000
     13       5.4524     -0.00000
     14       5.6111     -0.00000
     15       7.3063     -0.00000
     16       7.6380     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7168      1.00000
      2      -1.6882      1.00000
      3      -0.7583      1.00000
      4      -0.7160      1.00000
      5       0.3709      1.00000
      6       0.7374      1.00000
      7       0.9983      1.00000
      8       1.7775      1.00000
      9       2.3201      1.00000
     10       2.5835      1.00001
     11       3.9112     -0.00001
     12       5.2070     -0.00000
     13       5.4524     -0.00000
     14       5.6111     -0.00000
     15       7.3065     -0.00000
     16       7.6406     -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
  8.063  13.764   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.764  23.489   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.764  23.489   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.264 -62.097  -0.000  -0.082  -0.000   0.000  -0.022   0.000
-62.097  33.167   0.000   0.035   0.000  -0.000   0.013  -0.000
 -0.000   0.000   2.115   0.000   0.000  -0.328  -0.000  -0.000
 -0.082   0.035   0.000   1.659   0.000  -0.000  -0.255  -0.000
 -0.000   0.000   0.000   0.000   2.115  -0.000  -0.000  -0.328
  0.000  -0.000  -0.328  -0.000  -0.000   0.051   0.000   0.000
 -0.022   0.013  -0.000  -0.255  -0.000   0.000   0.039   0.000
  0.000  -0.000  -0.000  -0.000  -0.328   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      0.0011: real time      0.0011
    FORHF :  cpu time    200.0089: real time    200.7714
    FORNL :  cpu time      0.2601: real time      0.2619
    FORCOR:  cpu time      1.2547: real time      1.2577
    OFIELD:  cpu time      0.0002: real time      0.0002

 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
 -----------------------------------------------------------------------------------------------
   -.905E-05 -.913E-06 0.184E+03   0.507E-13 0.260E-13 -.183E+03   0.101E-04 0.239E-06 -.122E+01
   -.212E-05 -.195E-05 0.926E+02   -.123E-15 0.293E-14 -.927E+02   0.297E-05 0.324E-05 0.175E+00
   -.812E-05 0.404E-05 -.938E+00   -.147E-12 -.794E-13 0.915E+00   0.121E-04 -.379E-05 0.549E-01
   -.606E-05 -.644E-05 -.939E+02   0.142E-12 0.765E-13 0.939E+02   0.983E-05 0.926E-05 0.870E-01
   0.412E-05 0.872E-05 -.182E+03   -.409E-13 -.226E-13 0.181E+03   -.353E-05 -.971E-05 0.922E+00
 -----------------------------------------------------------------------------------------------
   -.230E-04 0.350E-05 -.722E-02   0.439E-14 0.346E-14 -.568E-13   0.315E-04 -.761E-06 0.179E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000001     -0.089315
      0.00000      0.00000      2.33311        -0.000001      0.000001      0.082313
      1.42873      0.82488      4.62609         0.000002     -0.000000      0.027426
      2.85746      1.64976      6.92911         0.000002      0.000003      0.011080
      0.00000      0.00000      9.32103        -0.000002     -0.000002     -0.031504
 -----------------------------------------------------------------------------------
    total drift:                                0.000010      0.000003      0.012054


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88847107 eV

  energy  without entropy=      -13.89027958  energy(sigma->0) =      -13.88907391
 
 d Force = 0.2609043E-03[-0.359E-04, 0.558E-03]  d Energy = 0.3501776E-03-0.893E-04
 d Force =-0.4707914E+01[-0.472E+01,-0.470E+01]  d Ewald  =-0.4707915E+01 0.121E-05


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


    POTLOK:  cpu time      1.2538: real time      1.2568


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.901E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  13.0632
 eigenvalue spectrum of G is 13.0632


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


    WAVPRE:  cpu time      0.0042: real time      0.0749
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0578: real time      0.0580
    POTLOK:  cpu time      1.2567: real time      1.2597
    EDDIAG:  cpu time    252.4889: real time    253.4641
    CHARGE:  cpu time      0.1435: real time      0.1442
 writing wavefunctions
     LOOP+:  cpu time   4273.8253: real time   4290.2072


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


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.8030: real time      0.8047
    TRIAL :  cpu time    253.9254: real time    254.9035
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1437: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time    255.3342: real time    256.3658

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1155932E-01  (-0.5494935E-02)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0012191 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.58484704
  -Hartree energ DENC   =      -710.00726229
  -exchange      EXHF   =        33.34941748
  -V(xc)+E(xc)   XCENC  =       -83.52798931
  PAW double counting   =    101324.25939147  -101223.30656374
  entropy T*S    EENTRO =         0.00082593
  eigenvalues    EBANDS =       -33.81111043
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.87690521 eV

  energy without entropy =      -13.87773114  energy(sigma->0) =      -13.87718052
  exchange ACFDT corr.  =        -0.00246223  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4584: real time      0.4599
    SETDIJ:  cpu time      0.7995: real time      0.8012
    TRIAL :  cpu time    252.7187: real time    253.6875
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1417: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time    254.1210: real time    255.0936

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3615404E-02  (-0.4991200E-02)
 number of electron      15.0000000 magnetization       0.0000000
 augmentation part       -0.0012042 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.58484704
  -Hartree energ DENC   =      -709.18427758
  -exchange      EXHF   =        33.34479253
  -V(xc)+E(xc)   XCENC  =       -83.52951604
  PAW double counting   =    101301.90553155  -101200.95253910
  entropy T*S    EENTRO =         0.00079608
  eigenvalues    EBANDS =       -34.63156919
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88052061 eV

  energy without entropy =      -13.88131669  energy(sigma->0) =      -13.88078597
  exchange ACFDT corr.  =        -0.00252074  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4583
    SETDIJ:  cpu time      0.7997: real time      0.8013
    TRIAL :  cpu time    254.5878: real time    255.5665
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1425: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time    255.9895: real time    256.9720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3592289E-02  (-0.2735380E-02)
 number of electron      15.0000000 magnetization       0.0000000
 augmentation part       -0.0011981 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.58484704
  -Hartree energ DENC   =      -708.84026400
  -exchange      EXHF   =        33.34133891
  -V(xc)+E(xc)   XCENC  =       -83.53064533
  PAW double counting   =    101286.22583803  -101185.27274512
  entropy T*S    EENTRO =         0.00084875
  eigenvalues    EBANDS =       -34.97466275
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88411290 eV

  energy without entropy =      -13.88496165  energy(sigma->0) =      -13.88439582
  exchange ACFDT corr.  =        -0.00263985  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7992: real time      0.8008
    TRIAL :  cpu time    253.9679: real time    254.9436
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1434: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time    255.3701: real time    256.3495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2094837E-02  (-0.1395476E-02)
 number of electron      15.0000000 magnetization      -0.0000000
 augmentation part       -0.0011986 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.58484704
  -Hartree energ DENC   =      -709.03649548
  -exchange      EXHF   =        33.34026226
  -V(xc)+E(xc)   XCENC  =       -83.53097551
  PAW double counting   =    101288.35378018  -101187.40082736
  entropy T*S    EENTRO =         0.00088253
  eigenvalues    EBANDS =       -34.77903186
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88620774 eV

  energy without entropy =      -13.88709027  energy(sigma->0) =      -13.88650192
  exchange ACFDT corr.  =        -0.00260157  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4585
    SETDIJ:  cpu time      0.7993: real time      0.8010
    TRIAL :  cpu time    252.9668: real time    253.9360
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1425: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time    254.3681: real time    255.3411

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9142797E-03  (-0.7219842E-03)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0011951 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.58484704
  -Hartree energ DENC   =      -709.22539333
  -exchange      EXHF   =        33.34027073
  -V(xc)+E(xc)   XCENC  =       -83.53096155
  PAW double counting   =    101306.63821763  -101205.68539717
  entropy T*S    EENTRO =         0.00087786
  eigenvalues    EBANDS =       -34.59097215
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88712202 eV

  energy without entropy =      -13.88799988  energy(sigma->0) =      -13.88741464
  exchange ACFDT corr.  =        -0.00252305  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4561: real time      0.4576
    SETDIJ:  cpu time      0.7985: real time      0.8001
    TRIAL :  cpu time    252.2243: real time    253.1924
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1434: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time    253.6252: real time    254.5970

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4805022E-03  (-0.2891650E-03)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011855 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.58484704
  -Hartree energ DENC   =      -709.19413469
  -exchange      EXHF   =        33.34034605
  -V(xc)+E(xc)   XCENC  =       -83.53094451
  PAW double counting   =    101338.55726636  -101237.60457961
  entropy T*S    EENTRO =         0.00085388
  eigenvalues    EBANDS =       -34.62266526
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88760252 eV

  energy without entropy =      -13.88845641  energy(sigma->0) =      -13.88788715
  exchange ACFDT corr.  =        -0.00252472  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4560: real time      0.4575
    SETDIJ:  cpu time      0.7996: real time      0.8012
    TRIAL :  cpu time    253.1920: real time    254.1549
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1421: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time    254.5923: real time    255.5590

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2143981E-03  (-0.1666992E-03)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0011721 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.58484704
  -Hartree energ DENC   =      -709.10079611
  -exchange      EXHF   =        33.34035516
  -V(xc)+E(xc)   XCENC  =       -83.53094301
  PAW double counting   =    101378.00927762  -101277.05670697
  entropy T*S    EENTRO =         0.00084993
  eigenvalues    EBANDS =       -34.71608877
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88781692 eV

  energy without entropy =      -13.88866685  energy(sigma->0) =      -13.88810023
  exchange ACFDT corr.  =        -0.00253101  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4558: real time      0.4572
    SETDIJ:  cpu time      0.7976: real time      0.7992
    TRIAL :  cpu time    251.7537: real time    252.7175
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1428: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time    253.1525: real time    254.1200

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1213806E-03  (-0.1256617E-03)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0011565 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.58484704
  -Hartree energ DENC   =      -709.11055701
  -exchange      EXHF   =        33.34054285
  -V(xc)+E(xc)   XCENC  =       -83.53087428
  PAW double counting   =    101418.26518710  -101317.31260673
  entropy T*S    EENTRO =         0.00086300
  eigenvalues    EBANDS =       -34.70671145
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88793830 eV

  energy without entropy =      -13.88880130  energy(sigma->0) =      -13.88822597
  exchange ACFDT corr.  =        -0.00253242  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4556: real time      0.4570
    SETDIJ:  cpu time      0.7987: real time      0.8003
    TRIAL :  cpu time    251.3573: real time    252.3182
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1426: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time    252.7569: real time    253.7215

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9283525E-04  (-0.6645781E-04)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0011407 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.58484704
  -Hartree energ DENC   =      -709.17731106
  -exchange      EXHF   =        33.34075071
  -V(xc)+E(xc)   XCENC  =       -83.53080124
  PAW double counting   =    101455.95586020  -101355.00324114
  entropy T*S    EENTRO =         0.00086384
  eigenvalues    EBANDS =       -34.64038289
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88803113 eV

  energy without entropy =      -13.88889498  energy(sigma->0) =      -13.88831908
  exchange ACFDT corr.  =        -0.00252926  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4567: real time      0.4582
    SETDIJ:  cpu time      0.7994: real time      0.8010
    TRIAL :  cpu time    252.9689: real time    253.9411
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1423: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time    254.3699: real time    255.3458

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5463449E-04  (-0.4051478E-04)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0011261 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.58484704
  -Hartree energ DENC   =      -709.19069885
  -exchange      EXHF   =        33.34070299
  -V(xc)+E(xc)   XCENC  =       -83.53081506
  PAW double counting   =    101489.57733085  -101388.62473695
  entropy T*S    EENTRO =         0.00085444
  eigenvalues    EBANDS =       -34.62696387
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88808577 eV

  energy without entropy =      -13.88894021  energy(sigma->0) =      -13.88837058
  exchange ACFDT corr.  =        -0.00252974  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4565: real time      0.4579
    SETDIJ:  cpu time      0.8012: real time      0.8028
    TRIAL :  cpu time    251.6031: real time    252.5642
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1418: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time    253.0052: real time    253.9700

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3061783E-04  (-0.2197665E-04)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0011133 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.58484704
  -Hartree energ DENC   =      -709.15493584
  -exchange      EXHF   =        33.34050340
  -V(xc)+E(xc)   XCENC  =       -83.53087813
  PAW double counting   =    101518.73992965  -101417.78730761
  entropy T*S    EENTRO =         0.00084902
  eigenvalues    EBANDS =       -34.66251358
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88811639 eV

  energy without entropy =      -13.88896541  energy(sigma->0) =      -13.88839939
  exchange ACFDT corr.  =        -0.00253292  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4556: real time      0.4571
    SETDIJ:  cpu time      0.7967: real time      0.7985
    TRIAL :  cpu time    253.6241: real time    254.5965
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1429: real time      0.1436
    --------------------------------------------
      LOOP:  cpu time    255.0220: real time    255.9983

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1576449E-04  (-0.9490259E-05)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0011025 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.58484704
  -Hartree energ DENC   =      -709.13224282
  -exchange      EXHF   =        33.34037769
  -V(xc)+E(xc)   XCENC  =       -83.53091460
  PAW double counting   =    101544.05361147  -101443.10097545
  entropy T*S    EENTRO =         0.00084869
  eigenvalues    EBANDS =       -34.68506875
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88813215 eV

  energy without entropy =      -13.88898084  energy(sigma->0) =      -13.88841505
  exchange ACFDT corr.  =        -0.00253463  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4567: real time      0.4581
    SETDIJ:  cpu time      0.7996: real time      0.8012
    TRIAL :  cpu time    252.2501: real time    253.2249
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    252.4015: real time    253.3802
    CHARGE:  cpu time      0.1426: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time    506.0533: real time    508.0105

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7424387E-05  (-0.4696226E-05)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0010936 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.58484704
  -Hartree energ DENC   =      -709.13889794
  -exchange      EXHF   =        33.34039074
  -V(xc)+E(xc)   XCENC  =       -83.53091168
  PAW double counting   =    101566.24546715  -101465.29283313
  entropy T*S    EENTRO =         0.00084990
  eigenvalues    EBANDS =       -34.67840898
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88813958 eV

  energy without entropy =      -13.88898948  energy(sigma->0) =      -13.88842288
  exchange ACFDT corr.  =        -0.00253482  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9299


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7936       2 -69.6950       3 -69.7584       4 -69.7113       5 -69.8297
 
 
 
 E-fermi :   3.2604     XC(G=0):  -5.1112     alpha+bet : -8.9779

 Fermi energy:         3.2603887843

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8849      1.00000
      2      -9.9283      1.00000
      3      -8.5642      1.00000
      4      -6.7070      1.00000
      5      -4.2440      1.00000
      6      -1.5036      1.00000
      7       1.7678      1.00000
      8       4.6735     -0.00000
      9       5.3593     -0.00000
     10       7.9108     -0.00000
     11       8.0076     -0.00000
     12      11.8888      0.00000
     13      12.2070      0.00000
     14      16.0597      0.00000
     15      16.0678      0.00000
     16      16.0843      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6372      1.00000
      2      -9.6800      1.00000
      3      -8.3146      1.00000
      4      -6.4556      1.00000
      5      -3.9873      1.00000
      6      -1.2528      1.00000
      7       2.0221      1.00000
      8       4.8915     -0.00000
      9       5.5670     -0.00000
     10       8.1102     -0.00000
     11       8.2032     -0.00000
     12      12.0258      0.00000
     13      12.3052      0.00000
     14      12.8283      0.00000
     15      13.6123      0.00000
     16      14.1764      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6372      1.00000
      2      -9.6800      1.00000
      3      -8.3146      1.00000
      4      -6.4556      1.00000
      5      -3.9873      1.00000
      6      -1.2528      1.00000
      7       2.0221      1.00000
      8       4.8915     -0.00000
      9       5.5670     -0.00000
     10       8.1102     -0.00000
     11       8.2032     -0.00000
     12      12.0258      0.00000
     13      12.3052      0.00000
     14      12.8283      0.00000
     15      13.6123      0.00000
     16      14.1797      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6372      1.00000
      2      -9.6800      1.00000
      3      -8.3146      1.00000
      4      -6.4556      1.00000
      5      -3.9873      1.00000
      6      -1.2528      1.00000
      7       2.0221      1.00000
      8       4.8915     -0.00000
      9       5.5670     -0.00000
     10       8.1102     -0.00000
     11       8.2032     -0.00000
     12      12.0258      0.00000
     13      12.3052      0.00000
     14      12.8283      0.00000
     15      13.6123      0.00000
     16      14.2889      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8941      1.00000
      2      -8.9349      1.00000
      3      -7.5656      1.00000
      4      -5.7020      1.00000
      5      -3.2201      1.00000
      6      -0.5038      1.00000
      7       2.7575      1.00112
      8       5.5162     -0.00000
      9       6.1808     -0.00000
     10       8.3877     -0.00000
     11       8.7475      0.00000
     12       9.2807      0.00000
     13       9.7396      0.00000
     14      10.8162      0.00000
     15      12.2801      0.00000
     16      12.6284      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8941      1.00000
      2      -8.9349      1.00000
      3      -7.5656      1.00000
      4      -5.7020      1.00000
      5      -3.2201      1.00000
      6      -0.5038      1.00000
      7       2.7575      1.00112
      8       5.5162     -0.00000
      9       6.1808     -0.00000
     10       8.3877     -0.00000
     11       8.7475      0.00000
     12       9.2807      0.00000
     13       9.7396      0.00000
     14      10.8162      0.00000
     15      12.3121      0.00000
     16      12.6293      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8941      1.00000
      2      -8.9349      1.00000
      3      -7.5656      1.00000
      4      -5.7020      1.00000
      5      -3.2201      1.00000
      6      -0.5038      1.00000
      7       2.7575      1.00112
      8       5.5162     -0.00000
      9       6.1808     -0.00000
     10       8.3877     -0.00000
     11       8.7475      0.00000
     12       9.2807      0.00000
     13       9.7396      0.00000
     14      10.8162      0.00000
     15      12.2798      0.00000
     16      12.6283      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6546      1.00000
      2      -7.6915      1.00000
      3      -6.3161      1.00000
      4      -4.4475      1.00000
      5      -1.9543      1.00000
      6       0.7185      1.00000
      7       3.7602     -0.00113
      8       5.0222     -0.00000
      9       5.9793     -0.00000
     10       6.7170     -0.00000
     11       7.1845     -0.00000
     12       7.3368     -0.00000
     13       8.8068      0.00000
     14       9.7217      0.00000
     15       9.9679      0.00000
     16      10.8908      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6546      1.00000
      2      -7.6915      1.00000
      3      -6.3161      1.00000
      4      -4.4475      1.00000
      5      -1.9543      1.00000
      6       0.7185      1.00000
      7       3.7602     -0.00113
      8       5.0222     -0.00000
      9       5.9793     -0.00000
     10       6.7170     -0.00000
     11       7.1845     -0.00000
     12       7.3368     -0.00000
     13       8.8068      0.00000
     14       9.7217      0.00000
     15       9.9679      0.00000
     16      10.8755      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6546      1.00000
      2      -7.6915      1.00000
      3      -6.3161      1.00000
      4      -4.4475      1.00000
      5      -1.9543      1.00000
      6       0.7185      1.00000
      7       3.7602     -0.00113
      8       5.0222     -0.00000
      9       5.9793     -0.00000
     10       6.7170     -0.00000
     11       7.1845     -0.00000
     12       7.3368     -0.00000
     13       8.8068      0.00000
     14       9.7217      0.00000
     15       9.9679      0.00000
     16      10.8755      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9160      1.00000
      2      -5.9470      1.00000
      3      -4.5648      1.00000
      4      -2.7019      1.00000
      5      -0.2730      1.00000
      6       1.1974      1.00000
      7       2.1070      1.00000
      8       2.8720      1.00976
      9       3.7834     -0.00066
     10       5.4710     -0.00000
     11       5.7216     -0.00000
     12       7.7296     -0.00000
     13       8.2032     -0.00000
     14       8.6849     -0.00000
     15       9.9683      0.00000
     16      10.8851      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9160      1.00000
      2      -5.9470      1.00000
      3      -4.5648      1.00000
      4      -2.7019      1.00000
      5      -0.2730      1.00000
      6       1.1974      1.00000
      7       2.1070      1.00000
      8       2.8720      1.00976
      9       3.7834     -0.00066
     10       5.4710     -0.00000
     11       5.7216     -0.00000
     12       7.7296     -0.00000
     13       8.2032     -0.00000
     14       8.6849     -0.00000
     15       9.9682      0.00000
     16      10.9219      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9160      1.00000
      2      -5.9470      1.00000
      3      -4.5648      1.00000
      4      -2.7019      1.00000
      5      -0.2730      1.00000
      6       1.1974      1.00000
      7       2.1070      1.00000
      8       2.8720      1.00976
      9       3.7834     -0.00066
     10       5.4710     -0.00000
     11       5.7216     -0.00000
     12       7.7296     -0.00000
     13       8.2032     -0.00000
     14       8.6849     -0.00000
     15       9.9682      0.00000
     16      10.8779      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6745      1.00000
      2      -3.7014      1.00000
      3      -2.3330      1.00000
      4      -1.9426      1.00000
      5      -1.0622      1.00000
      6      -0.5249      1.00000
      7       0.5885      1.00000
      8       2.1874      1.00000
      9       2.5932      1.00001
     10       4.6645     -0.00000
     11       4.8810     -0.00000
     12       7.1644     -0.00000
     13       7.6478     -0.00000
     14       9.7898      0.00000
     15       9.9905      0.00000
     16      10.4998      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6745      1.00000
      2      -3.7014      1.00000
      3      -2.3330      1.00000
      4      -1.9426      1.00000
      5      -1.0622      1.00000
      6      -0.5249      1.00000
      7       0.5885      1.00000
      8       2.1874      1.00000
      9       2.5932      1.00001
     10       4.6645     -0.00000
     11       4.8810     -0.00000
     12       7.1644     -0.00000
     13       7.6478     -0.00000
     14       9.7898      0.00000
     15       9.9908      0.00000
     16      10.5100      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6745      1.00000
      2      -3.7014      1.00000
      3      -2.3330      1.00000
      4      -1.9426      1.00000
      5      -1.0622      1.00000
      6      -0.5249      1.00000
      7       0.5885      1.00000
      8       2.1874      1.00000
      9       2.5932      1.00001
     10       4.6645     -0.00000
     11       4.8810     -0.00000
     12       7.1644     -0.00000
     13       7.6478     -0.00000
     14       9.7898      0.00000
     15       9.9901      0.00000
     16      10.5091      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1418      1.00000
      2      -9.1833      1.00000
      3      -7.8154      1.00000
      4      -5.9532      1.00000
      5      -3.4754      1.00000
      6      -0.7527      1.00000
      7       2.5178      1.00000
      8       5.3167     -0.00000
      9       5.9790     -0.00000
     10       8.4894     -0.00000
     11       8.5569     -0.00000
     12      10.9813      0.00000
     13      11.0205      0.00000
     14      11.5443      0.00000
     15      11.7012      0.00000
     16      12.5945      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1418      1.00000
      2      -9.1833      1.00000
      3      -7.8154      1.00000
      4      -5.9532      1.00000
      5      -3.4754      1.00000
      6      -0.7527      1.00000
      7       2.5178      1.00000
      8       5.3167     -0.00000
      9       5.9790     -0.00000
     10       8.4894     -0.00000
     11       8.5569     -0.00000
     12      10.9813      0.00000
     13      11.0205      0.00000
     14      11.5443      0.00000
     15      11.7014      0.00000
     16      12.5585      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1418      1.00000
      2      -9.1833      1.00000
      3      -7.8154      1.00000
      4      -5.9532      1.00000
      5      -3.4754      1.00000
      6      -0.7527      1.00000
      7       2.5178      1.00000
      8       5.3167     -0.00000
      9       5.9790     -0.00000
     10       8.4894     -0.00000
     11       8.5569     -0.00000
     12      10.9813      0.00000
     13      11.0205      0.00000
     14      11.5443      0.00000
     15      11.7019      0.00000
     16      12.5789      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1505      1.00000
      2      -8.1891      1.00000
      3      -6.8161      1.00000
      4      -4.9491      1.00000
      5      -2.4582      1.00000
      6       0.2371      1.00000
      7       3.4436     -0.01506
      8       6.0051     -0.00000
      9       6.7259     -0.00000
     10       7.2907     -0.00000
     11       7.9289     -0.00000
     12       8.9644      0.00000
     13       9.1705      0.00000
     14       9.5927      0.00000
     15       9.8131      0.00000
     16      10.2652      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1505      1.00000
      2      -8.1891      1.00000
      3      -6.8161      1.00000
      4      -4.9491      1.00000
      5      -2.4582      1.00000
      6       0.2371      1.00000
      7       3.4436     -0.01506
      8       6.0051     -0.00000
      9       6.7259     -0.00000
     10       7.2907     -0.00000
     11       7.9289     -0.00000
     12       8.9644      0.00000
     13       9.1705      0.00000
     14       9.5927      0.00000
     15       9.8131      0.00000
     16      10.2653      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1505      1.00000
      2      -8.1891      1.00000
      3      -6.8161      1.00000
      4      -4.9491      1.00000
      5      -2.4582      1.00000
      6       0.2371      1.00000
      7       3.4436     -0.01506
      8       6.0051     -0.00000
      9       6.7259     -0.00000
     10       7.2907     -0.00000
     11       7.9289     -0.00000
     12       8.9644      0.00000
     13       9.1705      0.00000
     14       9.5927      0.00000
     15       9.8131      0.00000
     16      10.2654      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1505      1.00000
      2      -8.1891      1.00000
      3      -6.8161      1.00000
      4      -4.9491      1.00000
      5      -2.4582      1.00000
      6       0.2371      1.00000
      7       3.4436     -0.01506
      8       6.0051     -0.00000
      9       6.7259     -0.00000
     10       7.2907     -0.00000
     11       7.9289     -0.00000
     12       8.9644      0.00000
     13       9.1705      0.00000
     14       9.5927      0.00000
     15       9.8131      0.00000
     16      10.2652      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1505      1.00000
      2      -8.1891      1.00000
      3      -6.8161      1.00000
      4      -4.9491      1.00000
      5      -2.4582      1.00000
      6       0.2371      1.00000
      7       3.4436     -0.01506
      8       6.0051     -0.00000
      9       6.7259     -0.00000
     10       7.2907     -0.00000
     11       7.9289     -0.00000
     12       8.9644      0.00000
     13       9.1705      0.00000
     14       9.5927      0.00000
     15       9.8131      0.00000
     16      10.2655      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1505      1.00000
      2      -8.1891      1.00000
      3      -6.8161      1.00000
      4      -4.9491      1.00000
      5      -2.4582      1.00000
      6       0.2371      1.00000
      7       3.4436     -0.01506
      8       6.0051     -0.00000
      9       6.7259     -0.00000
     10       7.2907     -0.00000
     11       7.9289     -0.00000
     12       8.9644      0.00000
     13       9.1705      0.00000
     14       9.5927      0.00000
     15       9.8131      0.00000
     16      10.2652      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6614      1.00000
      2      -6.6953      1.00000
      3      -5.3154      1.00000
      4      -3.4473      1.00000
      5      -0.9631      1.00000
      6       1.6252      1.00000
      7       3.1856      0.78829
      8       4.2325     -0.00000
      9       5.1424     -0.00000
     10       5.6160     -0.00000
     11       7.1651     -0.00000
     12       7.5049     -0.00000
     13       8.0426     -0.00000
     14       8.4982     -0.00000
     15       9.0403      0.00000
     16       9.6476      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6614      1.00000
      2      -6.6953      1.00000
      3      -5.3154      1.00000
      4      -3.4473      1.00000
      5      -0.9631      1.00000
      6       1.6252      1.00000
      7       3.1856      0.78829
      8       4.2325     -0.00000
      9       5.1424     -0.00000
     10       5.6160     -0.00000
     11       7.1651     -0.00000
     12       7.5049     -0.00000
     13       8.0426     -0.00000
     14       8.4982     -0.00000
     15       9.0403      0.00000
     16       9.6476      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6614      1.00000
      2      -6.6953      1.00000
      3      -5.3154      1.00000
      4      -3.4473      1.00000
      5      -0.9631      1.00000
      6       1.6252      1.00000
      7       3.1856      0.78828
      8       4.2325     -0.00000
      9       5.1424     -0.00000
     10       5.6160     -0.00000
     11       7.1651     -0.00000
     12       7.5049     -0.00000
     13       8.0426     -0.00000
     14       8.4982     -0.00000
     15       9.0403      0.00000
     16       9.6476      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6614      1.00000
      2      -6.6953      1.00000
      3      -5.3154      1.00000
      4      -3.4473      1.00000
      5      -0.9631      1.00000
      6       1.6252      1.00000
      7       3.1856      0.78829
      8       4.2325     -0.00000
      9       5.1424     -0.00000
     10       5.6160     -0.00000
     11       7.1651     -0.00000
     12       7.5049     -0.00000
     13       8.0426     -0.00000
     14       8.4982     -0.00000
     15       9.0403      0.00000
     16       9.6476      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6614      1.00000
      2      -6.6953      1.00000
      3      -5.3154      1.00000
      4      -3.4473      1.00000
      5      -0.9631      1.00000
      6       1.6252      1.00000
      7       3.1856      0.78828
      8       4.2325     -0.00000
      9       5.1424     -0.00000
     10       5.6160     -0.00000
     11       7.1651     -0.00000
     12       7.5049     -0.00000
     13       8.0426     -0.00000
     14       8.4982     -0.00000
     15       9.0403      0.00000
     16       9.6476      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6614      1.00000
      2      -6.6953      1.00000
      3      -5.3154      1.00000
      4      -3.4473      1.00000
      5      -0.9631      1.00000
      6       1.6252      1.00000
      7       3.1856      0.78829
      8       4.2325     -0.00000
      9       5.1424     -0.00000
     10       5.6160     -0.00000
     11       7.1651     -0.00000
     12       7.5049     -0.00000
     13       8.0426     -0.00000
     14       8.4982     -0.00000
     15       9.0403      0.00000
     16       9.6476      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6706      1.00000
      2      -4.6988      1.00000
      3      -3.3170      1.00000
      4      -1.4858      1.00000
      5      -0.2498      1.00000
      6       0.4804      1.00000
      7       1.3412      1.00000
      8       2.4236      1.00000
      9       3.7933     -0.00052
     10       4.0993     -0.00000
     11       6.2566     -0.00000
     12       6.7210     -0.00000
     13       7.7160     -0.00000
     14       8.4603     -0.00000
     15       8.9444      0.00000
     16       9.5915      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6706      1.00000
      2      -4.6988      1.00000
      3      -3.3170      1.00000
      4      -1.4858      1.00000
      5      -0.2498      1.00000
      6       0.4804      1.00000
      7       1.3412      1.00000
      8       2.4236      1.00000
      9       3.7933     -0.00052
     10       4.0993     -0.00000
     11       6.2566     -0.00000
     12       6.7210     -0.00000
     13       7.7160     -0.00000
     14       8.4602     -0.00000
     15       8.9513      0.00000
     16       9.6797      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6706      1.00000
      2      -4.6988      1.00000
      3      -3.3170      1.00000
      4      -1.4858      1.00000
      5      -0.2498      1.00000
      6       0.4804      1.00000
      7       1.3412      1.00000
      8       2.4236      1.00000
      9       3.7933     -0.00052
     10       4.0993     -0.00000
     11       6.2566     -0.00000
     12       6.7210     -0.00000
     13       7.7160     -0.00000
     14       8.4602     -0.00000
     15       8.9443      0.00000
     16       9.3990      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6706      1.00000
      2      -4.6988      1.00000
      3      -3.3170      1.00000
      4      -1.4858      1.00000
      5      -0.2498      1.00000
      6       0.4804      1.00000
      7       1.3412      1.00000
      8       2.4236      1.00000
      9       3.7933     -0.00052
     10       4.0993     -0.00000
     11       6.2566     -0.00000
     12       6.7210     -0.00000
     13       7.7160     -0.00000
     14       8.4602     -0.00000
     15       8.9443      0.00000
     16       9.4162      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6706      1.00000
      2      -4.6988      1.00000
      3      -3.3170      1.00000
      4      -1.4858      1.00000
      5      -0.2498      1.00000
      6       0.4804      1.00000
      7       1.3412      1.00000
      8       2.4236      1.00000
      9       3.7933     -0.00052
     10       4.0993     -0.00000
     11       6.2566     -0.00000
     12       6.7210     -0.00000
     13       7.7160     -0.00000
     14       8.4602     -0.00000
     15       8.9443      0.00000
     16       9.3995      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6706      1.00000
      2      -4.6988      1.00000
      3      -3.3170      1.00000
      4      -1.4858      1.00000
      5      -0.2498      1.00000
      6       0.4804      1.00000
      7       1.3412      1.00000
      8       2.4236      1.00000
      9       3.7933     -0.00052
     10       4.0993     -0.00000
     11       6.2566     -0.00000
     12       6.7210     -0.00000
     13       7.7160     -0.00000
     14       8.4602     -0.00000
     15       8.9443      0.00000
     16       9.3982      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1922      1.00000
      2      -3.1653      1.00000
      3      -2.2168      1.00000
      4      -2.2121      1.00000
      5      -1.0753      1.00000
      6      -0.6817      1.00000
      7       0.8287      1.00000
      8       1.5887      1.00000
      9       3.5930     -0.01996
     10       3.7457     -0.00153
     11       5.8309     -0.00000
     12       6.2215     -0.00000
     13       7.3811     -0.00000
     14       8.1862     -0.00000
     15       9.0206      0.00000
     16       9.3045      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1922      1.00000
      2      -3.1653      1.00000
      3      -2.2168      1.00000
      4      -2.2121      1.00000
      5      -1.0753      1.00000
      6      -0.6817      1.00000
      7       0.8287      1.00000
      8       1.5887      1.00000
      9       3.5930     -0.01996
     10       3.7457     -0.00153
     11       5.8309     -0.00000
     12       6.2215     -0.00000
     13       7.3811     -0.00000
     14       8.1862     -0.00000
     15       9.0206      0.00000
     16       9.3016      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1922      1.00000
      2      -3.1653      1.00000
      3      -2.2168      1.00000
      4      -2.2121      1.00000
      5      -1.0753      1.00000
      6      -0.6817      1.00000
      7       0.8287      1.00000
      8       1.5887      1.00000
      9       3.5930     -0.01996
     10       3.7457     -0.00153
     11       5.8309     -0.00000
     12       6.2215     -0.00000
     13       7.3811     -0.00000
     14       8.1862     -0.00000
     15       9.0206      0.00000
     16       9.3026      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9096      1.00000
      2      -6.9446      1.00000
      3      -5.5657      1.00000
      4      -3.6972      1.00000
      5      -1.2062      1.00000
      6       1.4360      1.00000
      7       4.3343     -0.00000
      8       5.4670     -0.00000
      9       5.8634     -0.00000
     10       6.5017     -0.00000
     11       6.8086     -0.00000
     12       7.3081     -0.00000
     13       7.7853     -0.00000
     14       7.8924     -0.00000
     15       8.0264     -0.00000
     16       9.4165      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9096      1.00000
      2      -6.9446      1.00000
      3      -5.5657      1.00000
      4      -3.6972      1.00000
      5      -1.2062      1.00000
      6       1.4360      1.00000
      7       4.3343     -0.00000
      8       5.4670     -0.00000
      9       5.8634     -0.00000
     10       6.5017     -0.00000
     11       6.8086     -0.00000
     12       7.3081     -0.00000
     13       7.7853     -0.00000
     14       7.8924     -0.00000
     15       8.0264     -0.00000
     16       9.4321      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9096      1.00000
      2      -6.9446      1.00000
      3      -5.5657      1.00000
      4      -3.6972      1.00000
      5      -1.2062      1.00000
      6       1.4360      1.00000
      7       4.3343     -0.00000
      8       5.4670     -0.00000
      9       5.8634     -0.00000
     10       6.5017     -0.00000
     11       6.8086     -0.00000
     12       7.3081     -0.00000
     13       7.7853     -0.00000
     14       7.8924     -0.00000
     15       8.0264     -0.00000
     16       9.4191      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1678      1.00000
      2      -5.1983      1.00000
      3      -3.8146      1.00000
      4      -1.9607      1.00000
      5       0.4411      1.00000
      6       1.9247      1.00000
      7       2.7847      1.00200
      8       3.5274     -0.03370
      9       4.4456     -0.00000
     10       4.6155     -0.00000
     11       5.5036     -0.00000
     12       6.0716     -0.00000
     13       6.6579     -0.00000
     14       7.1716     -0.00000
     15       8.4623     -0.00000
     16       8.8331      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1678      1.00000
      2      -5.1983      1.00000
      3      -3.8146      1.00000
      4      -1.9607      1.00000
      5       0.4411      1.00000
      6       1.9247      1.00000
      7       2.7847      1.00200
      8       3.5274     -0.03370
      9       4.4456     -0.00000
     10       4.6155     -0.00000
     11       5.5036     -0.00000
     12       6.0716     -0.00000
     13       6.6579     -0.00000
     14       7.1716     -0.00000
     15       8.4612     -0.00000
     16       8.8322      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1678      1.00000
      2      -5.1983      1.00000
      3      -3.8146      1.00000
      4      -1.9607      1.00000
      5       0.4411      1.00000
      6       1.9247      1.00000
      7       2.7847      1.00200
      8       3.5274     -0.03370
      9       4.4456     -0.00000
     10       4.6155     -0.00000
     11       5.5036     -0.00000
     12       6.0716     -0.00000
     13       6.6579     -0.00000
     14       7.1716     -0.00000
     15       8.4604     -0.00000
     16       8.8259      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1678      1.00000
      2      -5.1983      1.00000
      3      -3.8146      1.00000
      4      -1.9607      1.00000
      5       0.4411      1.00000
      6       1.9247      1.00000
      7       2.7847      1.00200
      8       3.5274     -0.03370
      9       4.4456     -0.00000
     10       4.6155     -0.00000
     11       5.5036     -0.00000
     12       6.0716     -0.00000
     13       6.6579     -0.00000
     14       7.1716     -0.00000
     15       8.4598     -0.00000
     16       8.8276      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1678      1.00000
      2      -5.1983      1.00000
      3      -3.8146      1.00000
      4      -1.9607      1.00000
      5       0.4411      1.00000
      6       1.9247      1.00000
      7       2.7847      1.00200
      8       3.5274     -0.03370
      9       4.4456     -0.00000
     10       4.6155     -0.00000
     11       5.5036     -0.00000
     12       6.0716     -0.00000
     13       6.6579     -0.00000
     14       7.1716     -0.00000
     15       8.4604     -0.00000
     16       8.8361      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1678      1.00000
      2      -5.1983      1.00000
      3      -3.8146      1.00000
      4      -1.9607      1.00000
      5       0.4411      1.00000
      6       1.9247      1.00000
      7       2.7847      1.00200
      8       3.5274     -0.03370
      9       4.4456     -0.00000
     10       4.6155     -0.00000
     11       5.5036     -0.00000
     12       6.0716     -0.00000
     13       6.6579     -0.00000
     14       7.1716     -0.00000
     15       8.4898     -0.00000
     16       8.8828      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9219      1.00000
      2      -2.9536      1.00000
      3      -1.5908      1.00000
      4      -1.1904      1.00000
      5      -0.3296      1.00000
      6       0.1924      1.00000
      7       1.3150      1.00000
      8       2.8126      1.00348
      9       3.1817      0.80146
     10       4.0931     -0.00000
     11       4.8336     -0.00000
     12       5.6178     -0.00000
     13       5.8971     -0.00000
     14       6.7893     -0.00000
     15       7.9216     -0.00000
     16       8.2860     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9219      1.00000
      2      -2.9536      1.00000
      3      -1.5908      1.00000
      4      -1.1904      1.00000
      5      -0.3296      1.00000
      6       0.1924      1.00000
      7       1.3150      1.00000
      8       2.8126      1.00348
      9       3.1817      0.80145
     10       4.0931     -0.00000
     11       4.8336     -0.00000
     12       5.6178     -0.00000
     13       5.8971     -0.00000
     14       6.7893     -0.00000
     15       7.9215     -0.00000
     16       8.3296     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9219      1.00000
      2      -2.9536      1.00000
      3      -1.5908      1.00000
      4      -1.1904      1.00000
      5      -0.3296      1.00000
      6       0.1924      1.00000
      7       1.3150      1.00000
      8       2.8126      1.00348
      9       3.1817      0.80145
     10       4.0931     -0.00000
     11       4.8336     -0.00000
     12       5.6178     -0.00000
     13       5.8971     -0.00000
     14       6.7893     -0.00000
     15       7.9215     -0.00000
     16       8.3605     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9219      1.00000
      2      -2.9536      1.00000
      3      -1.5908      1.00000
      4      -1.1904      1.00000
      5      -0.3296      1.00000
      6       0.1924      1.00000
      7       1.3150      1.00000
      8       2.8126      1.00348
      9       3.1817      0.80146
     10       4.0931     -0.00000
     11       4.8336     -0.00000
     12       5.6178     -0.00000
     13       5.8971     -0.00000
     14       6.7893     -0.00000
     15       7.9215     -0.00000
     16       8.3047     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9219      1.00000
      2      -2.9536      1.00000
      3      -1.5908      1.00000
      4      -1.1904      1.00000
      5      -0.3296      1.00000
      6       0.1924      1.00000
      7       1.3150      1.00000
      8       2.8126      1.00348
      9       3.1817      0.80143
     10       4.0931     -0.00000
     11       4.8336     -0.00000
     12       5.6178     -0.00000
     13       5.8971     -0.00000
     14       6.7893     -0.00000
     15       7.9215     -0.00000
     16       8.2809     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9219      1.00000
      2      -2.9536      1.00000
      3      -1.5908      1.00000
      4      -1.1904      1.00000
      5      -0.3296      1.00000
      6       0.1924      1.00000
      7       1.3150      1.00000
      8       2.8126      1.00348
      9       3.1817      0.80145
     10       4.0931     -0.00000
     11       4.8336     -0.00000
     12       5.6178     -0.00000
     13       5.8971     -0.00000
     14       6.7893     -0.00000
     15       7.9216     -0.00000
     16       8.3827     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1696      1.00000
      2      -3.2015      1.00000
      3      -1.8268      1.00000
      4      -0.0542      1.00000
      5       1.2232      1.00000
      6       1.2320      1.00000
      7       1.7671      1.00000
      8       2.1832      1.00000
      9       2.9273      1.02022
     10       3.4454     -0.01639
     11       4.2096     -0.00000
     12       5.3061     -0.00000
     13       5.3610     -0.00000
     14       6.0246     -0.00000
     15       7.8688     -0.00000
     16       7.9231     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1696      1.00000
      2      -3.2015      1.00000
      3      -1.8268      1.00000
      4      -0.0542      1.00000
      5       1.2232      1.00000
      6       1.2320      1.00000
      7       1.7671      1.00000
      8       2.1832      1.00000
      9       2.9273      1.02022
     10       3.4454     -0.01639
     11       4.2096     -0.00000
     12       5.3061     -0.00000
     13       5.3610     -0.00000
     14       6.0246     -0.00000
     15       7.8680     -0.00000
     16       7.9221     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1696      1.00000
      2      -3.2015      1.00000
      3      -1.8268      1.00000
      4      -0.0542      1.00000
      5       1.2232      1.00000
      6       1.2320      1.00000
      7       1.7671      1.00000
      8       2.1832      1.00000
      9       2.9273      1.02022
     10       3.4454     -0.01639
     11       4.2096     -0.00000
     12       5.3061     -0.00000
     13       5.3610     -0.00000
     14       6.0246     -0.00000
     15       7.8704     -0.00000
     16       7.9221     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6916      1.00000
      2      -1.6617      1.00000
      3      -0.7512      1.00000
      4      -0.7148      1.00000
      5       0.3751      1.00000
      6       0.7431      1.00000
      7       1.0232      1.00000
      8       1.7845      1.00000
      9       2.3278      1.00000
     10       2.5917      1.00001
     11       3.9153     -0.00002
     12       5.2055     -0.00000
     13       5.4387     -0.00000
     14       5.6126     -0.00000
     15       7.3057     -0.00000
     16       7.6342     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6916      1.00000
      2      -1.6617      1.00000
      3      -0.7512      1.00000
      4      -0.7148      1.00000
      5       0.3751      1.00000
      6       0.7431      1.00000
      7       1.0232      1.00000
      8       1.7845      1.00000
      9       2.3278      1.00000
     10       2.5917      1.00001
     11       3.9153     -0.00002
     12       5.2055     -0.00000
     13       5.4387     -0.00000
     14       5.6126     -0.00000
     15       7.3058     -0.00000
     16       7.6574     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6916      1.00000
      2      -1.6617      1.00000
      3      -0.7512      1.00000
      4      -0.7148      1.00000
      5       0.3751      1.00000
      6       0.7431      1.00000
      7       1.0232      1.00000
      8       1.7845      1.00000
      9       2.3278      1.00000
     10       2.5917      1.00001
     11       3.9153     -0.00002
     12       5.2055     -0.00000
     13       5.4387     -0.00000
     14       5.6126     -0.00000
     15       7.3057     -0.00000
     16       7.6429     -0.00000
 Fermi energy:         3.2603887843

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8849      1.00000
      2      -9.9283      1.00000
      3      -8.5642      1.00000
      4      -6.7070      1.00000
      5      -4.2440      1.00000
      6      -1.5036      1.00000
      7       1.7678      1.00000
      8       4.6735     -0.00000
      9       5.3593     -0.00000
     10       7.9108     -0.00000
     11       8.0076     -0.00000
     12      11.8888      0.00000
     13      12.2070      0.00000
     14      16.0618      0.00000
     15      16.0682      0.00000
     16      16.1519      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6372      1.00000
      2      -9.6800      1.00000
      3      -8.3146      1.00000
      4      -6.4556      1.00000
      5      -3.9873      1.00000
      6      -1.2528      1.00000
      7       2.0221      1.00000
      8       4.8915     -0.00000
      9       5.5670     -0.00000
     10       8.1102     -0.00000
     11       8.2032     -0.00000
     12      12.0258      0.00000
     13      12.3052      0.00000
     14      12.8283      0.00000
     15      13.6123      0.00000
     16      14.1898      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6372      1.00000
      2      -9.6800      1.00000
      3      -8.3146      1.00000
      4      -6.4556      1.00000
      5      -3.9873      1.00000
      6      -1.2528      1.00000
      7       2.0221      1.00000
      8       4.8915     -0.00000
      9       5.5670     -0.00000
     10       8.1102     -0.00000
     11       8.2032     -0.00000
     12      12.0258      0.00000
     13      12.3052      0.00000
     14      12.8283      0.00000
     15      13.6123      0.00000
     16      14.1781      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6372      1.00000
      2      -9.6800      1.00000
      3      -8.3146      1.00000
      4      -6.4556      1.00000
      5      -3.9873      1.00000
      6      -1.2528      1.00000
      7       2.0221      1.00000
      8       4.8915     -0.00000
      9       5.5670     -0.00000
     10       8.1102     -0.00000
     11       8.2032     -0.00000
     12      12.0258      0.00000
     13      12.3052      0.00000
     14      12.8283      0.00000
     15      13.6123      0.00000
     16      14.1815      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8941      1.00000
      2      -8.9349      1.00000
      3      -7.5656      1.00000
      4      -5.7020      1.00000
      5      -3.2201      1.00000
      6      -0.5038      1.00000
      7       2.7575      1.00112
      8       5.5162     -0.00000
      9       6.1808     -0.00000
     10       8.3877     -0.00000
     11       8.7475      0.00000
     12       9.2807      0.00000
     13       9.7396      0.00000
     14      10.8162      0.00000
     15      12.2805      0.00000
     16      12.6328      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8941      1.00000
      2      -8.9349      1.00000
      3      -7.5656      1.00000
      4      -5.7020      1.00000
      5      -3.2201      1.00000
      6      -0.5038      1.00000
      7       2.7575      1.00112
      8       5.5162     -0.00000
      9       6.1808     -0.00000
     10       8.3877     -0.00000
     11       8.7475      0.00000
     12       9.2807      0.00000
     13       9.7396      0.00000
     14      10.8162      0.00000
     15      12.2795      0.00000
     16      12.6283      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8941      1.00000
      2      -8.9349      1.00000
      3      -7.5656      1.00000
      4      -5.7020      1.00000
      5      -3.2201      1.00000
      6      -0.5038      1.00000
      7       2.7575      1.00112
      8       5.5162     -0.00000
      9       6.1808     -0.00000
     10       8.3877     -0.00000
     11       8.7475      0.00000
     12       9.2807      0.00000
     13       9.7396      0.00000
     14      10.8162      0.00000
     15      12.2796      0.00000
     16      12.6282      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6546      1.00000
      2      -7.6915      1.00000
      3      -6.3161      1.00000
      4      -4.4475      1.00000
      5      -1.9543      1.00000
      6       0.7185      1.00000
      7       3.7602     -0.00113
      8       5.0222     -0.00000
      9       5.9793     -0.00000
     10       6.7170     -0.00000
     11       7.1845     -0.00000
     12       7.3368     -0.00000
     13       8.8068      0.00000
     14       9.7217      0.00000
     15       9.9679      0.00000
     16      10.8755      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6546      1.00000
      2      -7.6915      1.00000
      3      -6.3161      1.00000
      4      -4.4475      1.00000
      5      -1.9543      1.00000
      6       0.7185      1.00000
      7       3.7602     -0.00113
      8       5.0222     -0.00000
      9       5.9793     -0.00000
     10       6.7170     -0.00000
     11       7.1845     -0.00000
     12       7.3368     -0.00000
     13       8.8068      0.00000
     14       9.7217      0.00000
     15       9.9679      0.00000
     16      10.8755      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6546      1.00000
      2      -7.6915      1.00000
      3      -6.3161      1.00000
      4      -4.4475      1.00000
      5      -1.9543      1.00000
      6       0.7185      1.00000
      7       3.7602     -0.00113
      8       5.0222     -0.00000
      9       5.9793     -0.00000
     10       6.7170     -0.00000
     11       7.1845     -0.00000
     12       7.3368     -0.00000
     13       8.8068      0.00000
     14       9.7217      0.00000
     15       9.9679      0.00000
     16      10.8755      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9160      1.00000
      2      -5.9470      1.00000
      3      -4.5649      1.00000
      4      -2.7019      1.00000
      5      -0.2730      1.00000
      6       1.1974      1.00000
      7       2.1070      1.00000
      8       2.8720      1.00976
      9       3.7834     -0.00066
     10       5.4710     -0.00000
     11       5.7216     -0.00000
     12       7.7296     -0.00000
     13       8.2032     -0.00000
     14       8.6849     -0.00000
     15       9.9682      0.00000
     16      10.8709      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9160      1.00000
      2      -5.9470      1.00000
      3      -4.5649      1.00000
      4      -2.7019      1.00000
      5      -0.2730      1.00000
      6       1.1974      1.00000
      7       2.1070      1.00000
      8       2.8720      1.00976
      9       3.7834     -0.00066
     10       5.4710     -0.00000
     11       5.7216     -0.00000
     12       7.7296     -0.00000
     13       8.2032     -0.00000
     14       8.6849     -0.00000
     15       9.9682      0.00000
     16      10.8938      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9160      1.00000
      2      -5.9470      1.00000
      3      -4.5649      1.00000
      4      -2.7019      1.00000
      5      -0.2730      1.00000
      6       1.1974      1.00000
      7       2.1070      1.00000
      8       2.8720      1.00976
      9       3.7834     -0.00066
     10       5.4710     -0.00000
     11       5.7216     -0.00000
     12       7.7296     -0.00000
     13       8.2032     -0.00000
     14       8.6849     -0.00000
     15       9.9682      0.00000
     16      10.9366      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6745      1.00000
      2      -3.7014      1.00000
      3      -2.3330      1.00000
      4      -1.9426      1.00000
      5      -1.0622      1.00000
      6      -0.5249      1.00000
      7       0.5885      1.00000
      8       2.1874      1.00000
      9       2.5932      1.00001
     10       4.6645     -0.00000
     11       4.8810     -0.00000
     12       7.1644     -0.00000
     13       7.6478     -0.00000
     14       9.7898      0.00000
     15       9.9911      0.00000
     16      10.4996      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6745      1.00000
      2      -3.7014      1.00000
      3      -2.3330      1.00000
      4      -1.9426      1.00000
      5      -1.0622      1.00000
      6      -0.5249      1.00000
      7       0.5885      1.00000
      8       2.1874      1.00000
      9       2.5932      1.00001
     10       4.6645     -0.00000
     11       4.8810     -0.00000
     12       7.1644     -0.00000
     13       7.6478     -0.00000
     14       9.7901      0.00000
     15       9.9914      0.00000
     16      10.4318      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6745      1.00000
      2      -3.7014      1.00000
      3      -2.3330      1.00000
      4      -1.9426      1.00000
      5      -1.0622      1.00000
      6      -0.5249      1.00000
      7       0.5885      1.00000
      8       2.1874      1.00000
      9       2.5932      1.00001
     10       4.6645     -0.00000
     11       4.8810     -0.00000
     12       7.1644     -0.00000
     13       7.6478     -0.00000
     14       9.7898      0.00000
     15       9.9903      0.00000
     16      10.5038      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1418      1.00000
      2      -9.1833      1.00000
      3      -7.8154      1.00000
      4      -5.9532      1.00000
      5      -3.4754      1.00000
      6      -0.7527      1.00000
      7       2.5178      1.00000
      8       5.3167     -0.00000
      9       5.9790     -0.00000
     10       8.4894     -0.00000
     11       8.5569     -0.00000
     12      10.9813      0.00000
     13      11.0205      0.00000
     14      11.5443      0.00000
     15      11.7015      0.00000
     16      12.5642      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1418      1.00000
      2      -9.1833      1.00000
      3      -7.8154      1.00000
      4      -5.9532      1.00000
      5      -3.4754      1.00000
      6      -0.7527      1.00000
      7       2.5178      1.00000
      8       5.3167     -0.00000
      9       5.9790     -0.00000
     10       8.4894     -0.00000
     11       8.5569     -0.00000
     12      10.9813      0.00000
     13      11.0205      0.00000
     14      11.5443      0.00000
     15      11.7012      0.00000
     16      12.5755      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1418      1.00000
      2      -9.1833      1.00000
      3      -7.8154      1.00000
      4      -5.9532      1.00000
      5      -3.4754      1.00000
      6      -0.7527      1.00000
      7       2.5178      1.00000
      8       5.3167     -0.00000
      9       5.9790     -0.00000
     10       8.4894     -0.00000
     11       8.5569     -0.00000
     12      10.9813      0.00000
     13      11.0205      0.00000
     14      11.5443      0.00000
     15      11.7014      0.00000
     16      12.5481      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1505      1.00000
      2      -8.1891      1.00000
      3      -6.8161      1.00000
      4      -4.9491      1.00000
      5      -2.4582      1.00000
      6       0.2371      1.00000
      7       3.4436     -0.01506
      8       6.0051     -0.00000
      9       6.7259     -0.00000
     10       7.2907     -0.00000
     11       7.9289     -0.00000
     12       8.9644      0.00000
     13       9.1705      0.00000
     14       9.5927      0.00000
     15       9.8131      0.00000
     16      10.2661      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1505      1.00000
      2      -8.1891      1.00000
      3      -6.8161      1.00000
      4      -4.9491      1.00000
      5      -2.4582      1.00000
      6       0.2371      1.00000
      7       3.4436     -0.01505
      8       6.0051     -0.00000
      9       6.7259     -0.00000
     10       7.2907     -0.00000
     11       7.9289     -0.00000
     12       8.9644      0.00000
     13       9.1705      0.00000
     14       9.5927      0.00000
     15       9.8131      0.00000
     16      10.2660      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1505      1.00000
      2      -8.1891      1.00000
      3      -6.8161      1.00000
      4      -4.9491      1.00000
      5      -2.4582      1.00000
      6       0.2371      1.00000
      7       3.4436     -0.01505
      8       6.0051     -0.00000
      9       6.7259     -0.00000
     10       7.2907     -0.00000
     11       7.9289     -0.00000
     12       8.9644      0.00000
     13       9.1705      0.00000
     14       9.5927      0.00000
     15       9.8131      0.00000
     16      10.2654      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1505      1.00000
      2      -8.1891      1.00000
      3      -6.8161      1.00000
      4      -4.9491      1.00000
      5      -2.4582      1.00000
      6       0.2371      1.00000
      7       3.4436     -0.01505
      8       6.0051     -0.00000
      9       6.7259     -0.00000
     10       7.2907     -0.00000
     11       7.9289     -0.00000
     12       8.9644      0.00000
     13       9.1705      0.00000
     14       9.5927      0.00000
     15       9.8131      0.00000
     16      10.2653      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1505      1.00000
      2      -8.1891      1.00000
      3      -6.8161      1.00000
      4      -4.9491      1.00000
      5      -2.4582      1.00000
      6       0.2371      1.00000
      7       3.4436     -0.01505
      8       6.0051     -0.00000
      9       6.7259     -0.00000
     10       7.2907     -0.00000
     11       7.9289     -0.00000
     12       8.9644      0.00000
     13       9.1705      0.00000
     14       9.5927      0.00000
     15       9.8131      0.00000
     16      10.2652      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1505      1.00000
      2      -8.1891      1.00000
      3      -6.8161      1.00000
      4      -4.9491      1.00000
      5      -2.4582      1.00000
      6       0.2371      1.00000
      7       3.4436     -0.01505
      8       6.0051     -0.00000
      9       6.7259     -0.00000
     10       7.2907     -0.00000
     11       7.9289     -0.00000
     12       8.9644      0.00000
     13       9.1705      0.00000
     14       9.5927      0.00000
     15       9.8131      0.00000
     16      10.2653      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6614      1.00000
      2      -6.6953      1.00000
      3      -5.3154      1.00000
      4      -3.4473      1.00000
      5      -0.9631      1.00000
      6       1.6252      1.00000
      7       3.1856      0.78829
      8       4.2325     -0.00000
      9       5.1424     -0.00000
     10       5.6160     -0.00000
     11       7.1651     -0.00000
     12       7.5049     -0.00000
     13       8.0426     -0.00000
     14       8.4982     -0.00000
     15       9.0403      0.00000
     16       9.6476      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6614      1.00000
      2      -6.6953      1.00000
      3      -5.3154      1.00000
      4      -3.4473      1.00000
      5      -0.9631      1.00000
      6       1.6252      1.00000
      7       3.1856      0.78830
      8       4.2325     -0.00000
      9       5.1424     -0.00000
     10       5.6160     -0.00000
     11       7.1651     -0.00000
     12       7.5049     -0.00000
     13       8.0426     -0.00000
     14       8.4982     -0.00000
     15       9.0403      0.00000
     16       9.6478      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6614      1.00000
      2      -6.6953      1.00000
      3      -5.3154      1.00000
      4      -3.4473      1.00000
      5      -0.9631      1.00000
      6       1.6252      1.00000
      7       3.1856      0.78829
      8       4.2325     -0.00000
      9       5.1424     -0.00000
     10       5.6160     -0.00000
     11       7.1651     -0.00000
     12       7.5049     -0.00000
     13       8.0426     -0.00000
     14       8.4982     -0.00000
     15       9.0403      0.00000
     16       9.6476      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6614      1.00000
      2      -6.6953      1.00000
      3      -5.3154      1.00000
      4      -3.4473      1.00000
      5      -0.9631      1.00000
      6       1.6252      1.00000
      7       3.1856      0.78829
      8       4.2325     -0.00000
      9       5.1424     -0.00000
     10       5.6160     -0.00000
     11       7.1651     -0.00000
     12       7.5049     -0.00000
     13       8.0426     -0.00000
     14       8.4982     -0.00000
     15       9.0403      0.00000
     16       9.6476      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6614      1.00000
      2      -6.6953      1.00000
      3      -5.3154      1.00000
      4      -3.4473      1.00000
      5      -0.9631      1.00000
      6       1.6252      1.00000
      7       3.1856      0.78829
      8       4.2325     -0.00000
      9       5.1424     -0.00000
     10       5.6160     -0.00000
     11       7.1651     -0.00000
     12       7.5049     -0.00000
     13       8.0426     -0.00000
     14       8.4982     -0.00000
     15       9.0403      0.00000
     16       9.6476      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6614      1.00000
      2      -6.6953      1.00000
      3      -5.3154      1.00000
      4      -3.4473      1.00000
      5      -0.9631      1.00000
      6       1.6252      1.00000
      7       3.1856      0.78829
      8       4.2325     -0.00000
      9       5.1424     -0.00000
     10       5.6160     -0.00000
     11       7.1651     -0.00000
     12       7.5049     -0.00000
     13       8.0426     -0.00000
     14       8.4982     -0.00000
     15       9.0403      0.00000
     16       9.6477      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6706      1.00000
      2      -4.6988      1.00000
      3      -3.3170      1.00000
      4      -1.4858      1.00000
      5      -0.2498      1.00000
      6       0.4804      1.00000
      7       1.3412      1.00000
      8       2.4236      1.00000
      9       3.7933     -0.00052
     10       4.0993     -0.00000
     11       6.2566     -0.00000
     12       6.7210     -0.00000
     13       7.7160     -0.00000
     14       8.4602     -0.00000
     15       8.9443      0.00000
     16       9.4041      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6706      1.00000
      2      -4.6988      1.00000
      3      -3.3170      1.00000
      4      -1.4858      1.00000
      5      -0.2498      1.00000
      6       0.4804      1.00000
      7       1.3412      1.00000
      8       2.4236      1.00000
      9       3.7933     -0.00052
     10       4.0993     -0.00000
     11       6.2566     -0.00000
     12       6.7210     -0.00000
     13       7.7160     -0.00000
     14       8.4602     -0.00000
     15       8.9444      0.00000
     16       9.6212      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6706      1.00000
      2      -4.6988      1.00000
      3      -3.3170      1.00000
      4      -1.4858      1.00000
      5      -0.2498      1.00000
      6       0.4804      1.00000
      7       1.3412      1.00000
      8       2.4236      1.00000
      9       3.7933     -0.00052
     10       4.0993     -0.00000
     11       6.2566     -0.00000
     12       6.7210     -0.00000
     13       7.7160     -0.00000
     14       8.4602     -0.00000
     15       8.9443      0.00000
     16       9.3987      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6706      1.00000
      2      -4.6988      1.00000
      3      -3.3170      1.00000
      4      -1.4858      1.00000
      5      -0.2498      1.00000
      6       0.4804      1.00000
      7       1.3412      1.00000
      8       2.4236      1.00000
      9       3.7933     -0.00052
     10       4.0993     -0.00000
     11       6.2566     -0.00000
     12       6.7210     -0.00000
     13       7.7160     -0.00000
     14       8.4602     -0.00000
     15       8.9443      0.00000
     16       9.3982      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6706      1.00000
      2      -4.6988      1.00000
      3      -3.3170      1.00000
      4      -1.4858      1.00000
      5      -0.2498      1.00000
      6       0.4804      1.00000
      7       1.3412      1.00000
      8       2.4236      1.00000
      9       3.7933     -0.00052
     10       4.0993     -0.00000
     11       6.2566     -0.00000
     12       6.7210     -0.00000
     13       7.7160     -0.00000
     14       8.4602     -0.00000
     15       8.9443      0.00000
     16       9.4022      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6706      1.00000
      2      -4.6988      1.00000
      3      -3.3170      1.00000
      4      -1.4858      1.00000
      5      -0.2498      1.00000
      6       0.4804      1.00000
      7       1.3412      1.00000
      8       2.4236      1.00000
      9       3.7933     -0.00052
     10       4.0993     -0.00000
     11       6.2566     -0.00000
     12       6.7210     -0.00000
     13       7.7160     -0.00000
     14       8.4602     -0.00000
     15       8.9443      0.00000
     16       9.5698      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1922      1.00000
      2      -3.1653      1.00000
      3      -2.2168      1.00000
      4      -2.2121      1.00000
      5      -1.0753      1.00000
      6      -0.6817      1.00000
      7       0.8287      1.00000
      8       1.5887      1.00000
      9       3.5930     -0.01996
     10       3.7457     -0.00153
     11       5.8309     -0.00000
     12       6.2215     -0.00000
     13       7.3811     -0.00000
     14       8.1862     -0.00000
     15       9.0206      0.00000
     16       9.3018      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1922      1.00000
      2      -3.1653      1.00000
      3      -2.2168      1.00000
      4      -2.2121      1.00000
      5      -1.0753      1.00000
      6      -0.6817      1.00000
      7       0.8287      1.00000
      8       1.5887      1.00000
      9       3.5930     -0.01996
     10       3.7457     -0.00153
     11       5.8309     -0.00000
     12       6.2215     -0.00000
     13       7.3811     -0.00000
     14       8.1862     -0.00000
     15       9.0206      0.00000
     16       9.3018      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1922      1.00000
      2      -3.1653      1.00000
      3      -2.2168      1.00000
      4      -2.2121      1.00000
      5      -1.0753      1.00000
      6      -0.6817      1.00000
      7       0.8287      1.00000
      8       1.5887      1.00000
      9       3.5930     -0.01996
     10       3.7457     -0.00153
     11       5.8309     -0.00000
     12       6.2215     -0.00000
     13       7.3811     -0.00000
     14       8.1862     -0.00000
     15       9.0206      0.00000
     16       9.3015      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9096      1.00000
      2      -6.9446      1.00000
      3      -5.5657      1.00000
      4      -3.6972      1.00000
      5      -1.2062      1.00000
      6       1.4360      1.00000
      7       4.3343     -0.00000
      8       5.4670     -0.00000
      9       5.8634     -0.00000
     10       6.5017     -0.00000
     11       6.8086     -0.00000
     12       7.3081     -0.00000
     13       7.7853     -0.00000
     14       7.8924     -0.00000
     15       8.0264     -0.00000
     16       9.5318      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9096      1.00000
      2      -6.9446      1.00000
      3      -5.5657      1.00000
      4      -3.6972      1.00000
      5      -1.2062      1.00000
      6       1.4360      1.00000
      7       4.3343     -0.00000
      8       5.4670     -0.00000
      9       5.8634     -0.00000
     10       6.5017     -0.00000
     11       6.8086     -0.00000
     12       7.3081     -0.00000
     13       7.7853     -0.00000
     14       7.8924     -0.00000
     15       8.0264     -0.00000
     16       9.5183      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9096      1.00000
      2      -6.9446      1.00000
      3      -5.5657      1.00000
      4      -3.6972      1.00000
      5      -1.2062      1.00000
      6       1.4360      1.00000
      7       4.3343     -0.00000
      8       5.4670     -0.00000
      9       5.8634     -0.00000
     10       6.5017     -0.00000
     11       6.8086     -0.00000
     12       7.3081     -0.00000
     13       7.7853     -0.00000
     14       7.8924     -0.00000
     15       8.0264     -0.00000
     16       9.4196      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1678      1.00000
      2      -5.1983      1.00000
      3      -3.8146      1.00000
      4      -1.9607      1.00000
      5       0.4411      1.00000
      6       1.9247      1.00000
      7       2.7847      1.00200
      8       3.5274     -0.03370
      9       4.4456     -0.00000
     10       4.6155     -0.00000
     11       5.5036     -0.00000
     12       6.0716     -0.00000
     13       6.6579     -0.00000
     14       7.1716     -0.00000
     15       8.4602     -0.00000
     16       8.8281      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1678      1.00000
      2      -5.1983      1.00000
      3      -3.8146      1.00000
      4      -1.9607      1.00000
      5       0.4411      1.00000
      6       1.9247      1.00000
      7       2.7847      1.00200
      8       3.5274     -0.03370
      9       4.4456     -0.00000
     10       4.6155     -0.00000
     11       5.5036     -0.00000
     12       6.0716     -0.00000
     13       6.6579     -0.00000
     14       7.1716     -0.00000
     15       8.4653     -0.00000
     16       8.8402      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1678      1.00000
      2      -5.1983      1.00000
      3      -3.8146      1.00000
      4      -1.9607      1.00000
      5       0.4411      1.00000
      6       1.9247      1.00000
      7       2.7847      1.00200
      8       3.5274     -0.03370
      9       4.4456     -0.00000
     10       4.6155     -0.00000
     11       5.5036     -0.00000
     12       6.0716     -0.00000
     13       6.6579     -0.00000
     14       7.1716     -0.00000
     15       8.4644     -0.00000
     16       8.8428      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1678      1.00000
      2      -5.1983      1.00000
      3      -3.8146      1.00000
      4      -1.9607      1.00000
      5       0.4411      1.00000
      6       1.9247      1.00000
      7       2.7847      1.00200
      8       3.5274     -0.03370
      9       4.4456     -0.00000
     10       4.6155     -0.00000
     11       5.5036     -0.00000
     12       6.0716     -0.00000
     13       6.6579     -0.00000
     14       7.1716     -0.00000
     15       8.4602     -0.00000
     16       8.8270      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1678      1.00000
      2      -5.1983      1.00000
      3      -3.8146      1.00000
      4      -1.9607      1.00000
      5       0.4411      1.00000
      6       1.9247      1.00000
      7       2.7847      1.00200
      8       3.5274     -0.03370
      9       4.4456     -0.00000
     10       4.6155     -0.00000
     11       5.5036     -0.00000
     12       6.0716     -0.00000
     13       6.6579     -0.00000
     14       7.1716     -0.00000
     15       8.4611     -0.00000
     16       8.9198      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1678      1.00000
      2      -5.1983      1.00000
      3      -3.8146      1.00000
      4      -1.9607      1.00000
      5       0.4411      1.00000
      6       1.9247      1.00000
      7       2.7847      1.00200
      8       3.5274     -0.03370
      9       4.4456     -0.00000
     10       4.6155     -0.00000
     11       5.5036     -0.00000
     12       6.0716     -0.00000
     13       6.6579     -0.00000
     14       7.1716     -0.00000
     15       8.4603     -0.00000
     16       8.8266      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9219      1.00000
      2      -2.9536      1.00000
      3      -1.5908      1.00000
      4      -1.1904      1.00000
      5      -0.3296      1.00000
      6       0.1924      1.00000
      7       1.3150      1.00000
      8       2.8126      1.00348
      9       3.1817      0.80145
     10       4.0931     -0.00000
     11       4.8336     -0.00000
     12       5.6178     -0.00000
     13       5.8971     -0.00000
     14       6.7893     -0.00000
     15       7.9214     -0.00000
     16       8.2847     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9219      1.00000
      2      -2.9536      1.00000
      3      -1.5908      1.00000
      4      -1.1904      1.00000
      5      -0.3296      1.00000
      6       0.1924      1.00000
      7       1.3150      1.00000
      8       2.8126      1.00348
      9       3.1817      0.80144
     10       4.0931     -0.00000
     11       4.8336     -0.00000
     12       5.6178     -0.00000
     13       5.8971     -0.00000
     14       6.7893     -0.00000
     15       7.9214     -0.00000
     16       8.3047     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9219      1.00000
      2      -2.9536      1.00000
      3      -1.5908      1.00000
      4      -1.1904      1.00000
      5      -0.3296      1.00000
      6       0.1924      1.00000
      7       1.3150      1.00000
      8       2.8126      1.00348
      9       3.1817      0.80145
     10       4.0931     -0.00000
     11       4.8336     -0.00000
     12       5.6178     -0.00000
     13       5.8971     -0.00000
     14       6.7893     -0.00000
     15       7.9214     -0.00000
     16       8.2848     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9219      1.00000
      2      -2.9536      1.00000
      3      -1.5908      1.00000
      4      -1.1904      1.00000
      5      -0.3296      1.00000
      6       0.1924      1.00000
      7       1.3150      1.00000
      8       2.8126      1.00348
      9       3.1817      0.80146
     10       4.0931     -0.00000
     11       4.8336     -0.00000
     12       5.6178     -0.00000
     13       5.8971     -0.00000
     14       6.7893     -0.00000
     15       7.9215     -0.00000
     16       8.3830     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9219      1.00000
      2      -2.9536      1.00000
      3      -1.5908      1.00000
      4      -1.1904      1.00000
      5      -0.3296      1.00000
      6       0.1924      1.00000
      7       1.3150      1.00000
      8       2.8126      1.00348
      9       3.1817      0.80147
     10       4.0931     -0.00000
     11       4.8336     -0.00000
     12       5.6178     -0.00000
     13       5.8971     -0.00000
     14       6.7893     -0.00000
     15       7.9215     -0.00000
     16       8.3293     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9219      1.00000
      2      -2.9536      1.00000
      3      -1.5908      1.00000
      4      -1.1904      1.00000
      5      -0.3296      1.00000
      6       0.1924      1.00000
      7       1.3150      1.00000
      8       2.8126      1.00348
      9       3.1817      0.80145
     10       4.0931     -0.00000
     11       4.8336     -0.00000
     12       5.6178     -0.00000
     13       5.8971     -0.00000
     14       6.7893     -0.00000
     15       7.9223     -0.00000
     16       8.3188     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1696      1.00000
      2      -3.2015      1.00000
      3      -1.8268      1.00000
      4      -0.0542      1.00000
      5       1.2232      1.00000
      6       1.2320      1.00000
      7       1.7671      1.00000
      8       2.1832      1.00000
      9       2.9273      1.02022
     10       3.4454     -0.01639
     11       4.2096     -0.00000
     12       5.3061     -0.00000
     13       5.3610     -0.00000
     14       6.0246     -0.00000
     15       7.8695     -0.00000
     16       7.9234     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1696      1.00000
      2      -3.2015      1.00000
      3      -1.8268      1.00000
      4      -0.0542      1.00000
      5       1.2232      1.00000
      6       1.2320      1.00000
      7       1.7671      1.00000
      8       2.1832      1.00000
      9       2.9273      1.02022
     10       3.4454     -0.01639
     11       4.2096     -0.00000
     12       5.3061     -0.00000
     13       5.3610     -0.00000
     14       6.0246     -0.00000
     15       7.8663     -0.00000
     16       7.9223     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1696      1.00000
      2      -3.2015      1.00000
      3      -1.8268      1.00000
      4      -0.0542      1.00000
      5       1.2232      1.00000
      6       1.2320      1.00000
      7       1.7671      1.00000
      8       2.1832      1.00000
      9       2.9273      1.02022
     10       3.4454     -0.01639
     11       4.2096     -0.00000
     12       5.3061     -0.00000
     13       5.3610     -0.00000
     14       6.0246     -0.00000
     15       7.8691     -0.00000
     16       7.9222     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6916      1.00000
      2      -1.6617      1.00000
      3      -0.7512      1.00000
      4      -0.7148      1.00000
      5       0.3751      1.00000
      6       0.7431      1.00000
      7       1.0232      1.00000
      8       1.7845      1.00000
      9       2.3278      1.00000
     10       2.5917      1.00001
     11       3.9153     -0.00002
     12       5.2055     -0.00000
     13       5.4387     -0.00000
     14       5.6126     -0.00000
     15       7.3057     -0.00000
     16       7.6465     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6916      1.00000
      2      -1.6617      1.00000
      3      -0.7512      1.00000
      4      -0.7148      1.00000
      5       0.3751      1.00000
      6       0.7431      1.00000
      7       1.0232      1.00000
      8       1.7845      1.00000
      9       2.3278      1.00000
     10       2.5917      1.00001
     11       3.9153     -0.00002
     12       5.2055     -0.00000
     13       5.4387     -0.00000
     14       5.6126     -0.00000
     15       7.3057     -0.00000
     16       7.6344     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6916      1.00000
      2      -1.6617      1.00000
      3      -0.7512      1.00000
      4      -0.7148      1.00000
      5       0.3751      1.00000
      6       0.7431      1.00000
      7       1.0232      1.00000
      8       1.7845      1.00000
      9       2.3278      1.00000
     10       2.5917      1.00001
     11       3.9153     -0.00002
     12       5.2055     -0.00000
     13       5.4387     -0.00000
     14       5.6126     -0.00000
     15       7.3057     -0.00000
     16       7.6370     -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
  8.063  13.764  -0.000  -0.002   0.000  -0.000  -0.006  -0.000
 13.764  23.489  -0.000  -0.003   0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469   0.000
  0.000   0.000   0.000  -0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000  -0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.764  23.489   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000  -0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.274 -62.102   0.000  -0.077   0.000  -0.000  -0.023   0.000
-62.102  33.169  -0.000   0.032  -0.000   0.000   0.014  -0.000
  0.000  -0.000   2.117  -0.000  -0.000  -0.328  -0.000   0.000
 -0.077   0.032  -0.000   1.656  -0.000   0.000  -0.255   0.000
  0.000  -0.000  -0.000  -0.000   2.117   0.000   0.000  -0.328
 -0.000   0.000  -0.328   0.000   0.000   0.051   0.000  -0.000
 -0.023   0.014  -0.000  -0.255   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.328  -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      0.0011: real time      0.0011
    FORHF :  cpu time    198.7965: real time    199.5177
    FORNL :  cpu time      0.2613: real time      0.2632
    FORCOR:  cpu time      1.2545: real time      1.2577
    OFIELD:  cpu time      0.0002: real time      0.0002

 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
 -----------------------------------------------------------------------------------------------
   0.621E-05 -.832E-06 0.184E+03   0.501E-13 0.258E-13 -.183E+03   -.719E-05 0.492E-06 -.123E+01
   0.457E-05 0.809E-05 0.920E+02   0.294E-14 0.472E-14 -.922E+02   -.481E-05 -.894E-05 0.239E+00
   0.672E-05 -.743E-05 -.681E+00   -.151E-12 -.846E-13 0.689E+00   -.470E-05 0.905E-05 -.685E-02
   0.520E-05 0.151E-05 -.934E+02   0.142E-12 0.783E-13 0.934E+02   -.596E-05 0.928E-06 0.457E-01
   0.125E-05 -.512E-05 -.182E+03   -.397E-13 -.208E-13 0.181E+03   -.149E-05 0.601E-05 0.925E+00
 -----------------------------------------------------------------------------------------------
   0.253E-04 -.418E-05 0.190E-01   0.439E-14 0.346E-14 0.000E+00   -.241E-04 0.754E-05 -.246E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000001     -0.083889
      0.00000      0.00000      2.33311        -0.000000     -0.000001      0.126612
      1.42873      0.82488      4.63988         0.000002      0.000001      0.002343
      2.85746      1.64976      6.94745        -0.000000      0.000002     -0.012613
      0.00000      0.00000      9.33701        -0.000000     -0.000000     -0.032453
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000004     -0.006532


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88813958 eV

  energy  without entropy=      -13.88898948  energy(sigma->0) =      -13.88842288
 
 d Force =-0.3196872E-03[-0.718E-03, 0.783E-04]  d Energy =-0.3314916E-03 0.118E-04
 d Force = 0.4619684E+01[ 0.461E+01, 0.463E+01]  d Ewald  = 0.4619685E+01-0.137E-05


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


    POTLOK:  cpu time      1.2526: real time      1.2558


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.587E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  13.8467
 eigenvalue spectrum of G is 13.8467


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


    WAVPRE:  cpu time      0.0040: real time      0.3179
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0582: real time      0.0584
    POTLOK:  cpu time      1.2537: real time      1.2569
    EDDIAG:  cpu time    253.9710: real time    254.9133
    CHARGE:  cpu time      0.1440: real time      0.1446
 writing wavefunctions
     LOOP+:  cpu time   4015.3430: real time   4031.2460


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


    POTLOK:  cpu time      0.4567: real time      0.4581
    SETDIJ:  cpu time      0.7989: real time      0.8007
    TRIAL :  cpu time    254.1622: real time    255.1028
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1437: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time    255.5656: real time    256.6437

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6368487E-03  (-0.5644551E-03)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0010748 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.94702751
  -Hartree energ DENC   =      -710.16596193
  -exchange      EXHF   =        33.34446625
  -V(xc)+E(xc)   XCENC  =       -83.52963250
  PAW double counting   =    101587.88824561  -101486.93606931
  entropy T*S    EENTRO =         0.00113274
  eigenvalues    EBANDS =       -35.01804993
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88749530 eV

  energy without entropy =      -13.88862804  energy(sigma->0) =      -13.88787288
  exchange ACFDT corr.  =        -0.00243972  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4583
    SETDIJ:  cpu time      0.7976: real time      0.7991
    TRIAL :  cpu time    252.8938: real time    253.8532
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1432: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time    254.2941: real time    255.2571

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2354837E-03  (-0.4525229E-03)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0010688 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.94702751
  -Hartree energ DENC   =      -710.44984879
  -exchange      EXHF   =        33.34590086
  -V(xc)+E(xc)   XCENC  =       -83.52914690
  PAW double counting   =    101595.21580477  -101494.26362053
  entropy T*S    EENTRO =         0.00115777
  eigenvalues    EBANDS =       -34.73636469
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88773079 eV

  energy without entropy =      -13.88888855  energy(sigma->0) =      -13.88811671
  exchange ACFDT corr.  =        -0.00241263  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4565: real time      0.4579
    SETDIJ:  cpu time      0.7994: real time      0.8011
    TRIAL :  cpu time    252.1904: real time    253.1548
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1420: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time    253.5910: real time    254.5590

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2670650E-03  (-0.1744818E-03)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0010609 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.94702751
  -Hartree energ DENC   =      -710.59576251
  -exchange      EXHF   =        33.34705834
  -V(xc)+E(xc)   XCENC  =       -83.52876951
  PAW double counting   =    101604.06337371  -101503.11123625
  entropy T*S    EENTRO =         0.00113938
  eigenvalues    EBANDS =       -34.59223115
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88799785 eV

  energy without entropy =      -13.88913723  energy(sigma->0) =      -13.88837764
  exchange ACFDT corr.  =        -0.00239480  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4567: real time      0.4581
    SETDIJ:  cpu time      0.7983: real time      0.8000
    TRIAL :  cpu time    253.0650: real time    254.0405
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1428: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time    254.4657: real time    255.4449

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1392142E-03  (-0.1178485E-03)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0010533 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.94702751
  -Hartree energ DENC   =      -710.52654180
  -exchange      EXHF   =        33.34733270
  -V(xc)+E(xc)   XCENC  =       -83.52869031
  PAW double counting   =    101612.68455314  -101511.73242484
  entropy T*S    EENTRO =         0.00112070
  eigenvalues    EBANDS =       -34.66191709
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88813707 eV

  energy without entropy =      -13.88925777  energy(sigma->0) =      -13.88851063
  exchange ACFDT corr.  =        -0.00242747  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4565: real time      0.4580
    SETDIJ:  cpu time      0.8004: real time      0.8020
    TRIAL :  cpu time    252.4247: real time    253.3989
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1431: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time    253.8272: real time    254.8053

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6469501E-04  (-0.8218053E-04)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0010461 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.94702751
  -Hartree energ DENC   =      -710.45047464
  -exchange      EXHF   =        33.34730356
  -V(xc)+E(xc)   XCENC  =       -83.52870863
  PAW double counting   =    101620.58296746  -101519.63079086
  entropy T*S    EENTRO =         0.00112812
  eigenvalues    EBANDS =       -34.73803113
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88820176 eV

  energy without entropy =      -13.88932988  energy(sigma->0) =      -13.88857780
  exchange ACFDT corr.  =        -0.00243092  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.7987: real time      0.8003
    TRIAL :  cpu time    252.8929: real time    253.8660
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1431: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time    254.2943: real time    255.2712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5293594E-04  (-0.3225372E-04)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0010398 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.94702751
  -Hartree energ DENC   =      -710.47196276
  -exchange      EXHF   =        33.34738058
  -V(xc)+E(xc)   XCENC  =       -83.52868725
  PAW double counting   =    101628.04945471  -101527.09730498
  entropy T*S    EENTRO =         0.00113717
  eigenvalues    EBANDS =       -34.71667486
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88825470 eV

  energy without entropy =      -13.88939187  energy(sigma->0) =      -13.88863375
  exchange ACFDT corr.  =        -0.00241416  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4566: real time      0.4580
    SETDIJ:  cpu time      0.7981: real time      0.7997
    TRIAL :  cpu time    253.6235: real time    254.5949
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1428: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time    255.0235: real time    255.9986

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2530065E-04  (-0.2080686E-04)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0010341 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.94702751
  -Hartree energ DENC   =      -710.50978946
  -exchange      EXHF   =        33.34740931
  -V(xc)+E(xc)   XCENC  =       -83.52867530
  PAW double counting   =    101634.73583361  -101533.78363355
  entropy T*S    EENTRO =         0.00113684
  eigenvalues    EBANDS =       -34.67897352
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88828000 eV

  energy without entropy =      -13.88941684  energy(sigma->0) =      -13.88865894
  exchange ACFDT corr.  =        -0.00240798  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      0.7999: real time      0.8016
    TRIAL :  cpu time    253.9876: real time    254.9560
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1424: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time    255.3900: real time    256.3622

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1363357E-04  (-0.1621867E-04)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0010290 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.94702751
  -Hartree energ DENC   =      -710.50330524
  -exchange      EXHF   =        33.34731654
  -V(xc)+E(xc)   XCENC  =       -83.52870356
  PAW double counting   =    101640.91700049  -101539.96475565
  entropy T*S    EENTRO =         0.00113412
  eigenvalues    EBANDS =       -34.68539480
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88829363 eV

  energy without entropy =      -13.88942775  energy(sigma->0) =      -13.88867167
  exchange ACFDT corr.  =        -0.00242714  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4566: real time      0.4580
    SETDIJ:  cpu time      0.7989: real time      0.8005
    TRIAL :  cpu time    253.9480: real time    254.9089
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1425: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time    255.3486: real time    256.3133

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1126032E-04  (-0.7639422E-05)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0010245 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.94702751
  -Hartree energ DENC   =      -710.47718353
  -exchange      EXHF   =        33.34721826
  -V(xc)+E(xc)   XCENC  =       -83.52873706
  PAW double counting   =    101646.69114333  -101545.73885134
  entropy T*S    EENTRO =         0.00113296
  eigenvalues    EBANDS =       -34.71144042
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88830489 eV

  energy without entropy =      -13.88943785  energy(sigma->0) =      -13.88868255
  exchange ACFDT corr.  =        -0.00240965  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4567: real time      0.4581
    SETDIJ:  cpu time      0.7990: real time      0.8007
    TRIAL :  cpu time    253.5632: real time    254.5212
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    253.6558: real time    254.5811
    CHARGE:  cpu time      0.1421: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time    508.6196: real time    510.5066

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6575113E-05  (-0.5666692E-05)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0010205 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.94702751
  -Hartree energ DENC   =      -710.46781571
  -exchange      EXHF   =        33.34725404
  -V(xc)+E(xc)   XCENC  =       -83.52874399
  PAW double counting   =    101652.45214017  -101551.49983907
  entropy T*S    EENTRO =         0.00113503
  eigenvalues    EBANDS =       -34.72079727
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88831147 eV

  energy without entropy =      -13.88944649  energy(sigma->0) =      -13.88868981
  exchange ACFDT corr.  =        -0.00241006  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8671


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7939       2 -69.6949       3 -69.7578       4 -69.7127       5 -69.8317
 
 
 
 E-fermi :   3.2563     XC(G=0):  -5.1103     alpha+bet : -8.9779

 Fermi energy:         3.2562915112

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8920      1.00000
      2      -9.9313      1.00000
      3      -8.5664      1.00000
      4      -6.7094      1.00000
      5      -4.2409      1.00000
      6      -1.5035      1.00000
      7       1.7735      1.00000
      8       4.6773     -0.00000
      9       5.3617     -0.00000
     10       7.9127     -0.00000
     11       8.0101     -0.00000
     12      11.8891      0.00000
     13      12.2101      0.00000
     14      16.0520      0.00000
     15      16.0596      0.00000
     16      16.0731      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6444      1.00000
      2      -9.6830      1.00000
      3      -8.3168      1.00000
      4      -6.4580      1.00000
      5      -3.9842      1.00000
      6      -1.2526      1.00000
      7       2.0278      1.00000
      8       4.8953     -0.00000
      9       5.5693     -0.00000
     10       8.1120     -0.00000
     11       8.2057     -0.00000
     12      12.0253      0.00000
     13      12.3072      0.00000
     14      12.8228      0.00000
     15      13.6096      0.00000
     16      14.1691      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6444      1.00000
      2      -9.6830      1.00000
      3      -8.3168      1.00000
      4      -6.4580      1.00000
      5      -3.9842      1.00000
      6      -1.2526      1.00000
      7       2.0278      1.00000
      8       4.8953     -0.00000
      9       5.5693     -0.00000
     10       8.1120     -0.00000
     11       8.2057     -0.00000
     12      12.0253      0.00000
     13      12.3072      0.00000
     14      12.8228      0.00000
     15      13.6096      0.00000
     16      14.1716      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6444      1.00000
      2      -9.6830      1.00000
      3      -8.3168      1.00000
      4      -6.4580      1.00000
      5      -3.9842      1.00000
      6      -1.2526      1.00000
      7       2.0278      1.00000
      8       4.8953     -0.00000
      9       5.5693     -0.00000
     10       8.1120     -0.00000
     11       8.2057     -0.00000
     12      12.0253      0.00000
     13      12.3072      0.00000
     14      12.8228      0.00000
     15      13.6096      0.00000
     16      14.2607      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9013      1.00000
      2      -8.9379      1.00000
      3      -7.5678      1.00000
      4      -5.7044      1.00000
      5      -3.2171      1.00000
      6      -0.5037      1.00000
      7       2.7630      1.00134
      8       5.5198     -0.00000
      9       6.1831     -0.00000
     10       8.3852     -0.00000
     11       8.7494      0.00000
     12       9.2783      0.00000
     13       9.7364      0.00000
     14      10.8143      0.00000
     15      12.2783      0.00000
     16      12.6277      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9013      1.00000
      2      -8.9379      1.00000
      3      -7.5678      1.00000
      4      -5.7044      1.00000
      5      -3.2171      1.00000
      6      -0.5037      1.00000
      7       2.7630      1.00134
      8       5.5198     -0.00000
      9       6.1831     -0.00000
     10       8.3852     -0.00000
     11       8.7494      0.00000
     12       9.2783      0.00000
     13       9.7364      0.00000
     14      10.8142      0.00000
     15      12.3036      0.00000
     16      12.6282      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9013      1.00000
      2      -8.9379      1.00000
      3      -7.5678      1.00000
      4      -5.7044      1.00000
      5      -3.2171      1.00000
      6      -0.5037      1.00000
      7       2.7630      1.00134
      8       5.5198     -0.00000
      9       6.1831     -0.00000
     10       8.3852     -0.00000
     11       8.7494      0.00000
     12       9.2783      0.00000
     13       9.7364      0.00000
     14      10.8143      0.00000
     15      12.2781      0.00000
     16      12.6276      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6619      1.00000
      2      -7.6946      1.00000
      3      -6.3183      1.00000
      4      -4.4500      1.00000
      5      -1.9512      1.00000
      6       0.7185      1.00000
      7       3.7629     -0.00099
      8       5.0174     -0.00000
      9       5.9769     -0.00000
     10       6.7189     -0.00000
     11       7.1847     -0.00000
     12       7.3374     -0.00000
     13       8.8042      0.00000
     14       9.7236      0.00000
     15       9.9703      0.00000
     16      10.8856      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6619      1.00000
      2      -7.6946      1.00000
      3      -6.3183      1.00000
      4      -4.4500      1.00000
      5      -1.9512      1.00000
      6       0.7185      1.00000
      7       3.7629     -0.00099
      8       5.0174     -0.00000
      9       5.9769     -0.00000
     10       6.7189     -0.00000
     11       7.1847     -0.00000
     12       7.3374     -0.00000
     13       8.8042      0.00000
     14       9.7236      0.00000
     15       9.9703      0.00000
     16      10.8772      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6619      1.00000
      2      -7.6946      1.00000
      3      -6.3183      1.00000
      4      -4.4500      1.00000
      5      -1.9512      1.00000
      6       0.7185      1.00000
      7       3.7629     -0.00099
      8       5.0174     -0.00000
      9       5.9769     -0.00000
     10       6.7189     -0.00000
     11       7.1847     -0.00000
     12       7.3374     -0.00000
     13       8.8042      0.00000
     14       9.7236      0.00000
     15       9.9703      0.00000
     16      10.8772      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9234      1.00000
      2      -5.9501      1.00000
      3      -4.5671      1.00000
      4      -2.7045      1.00000
      5      -0.2707      1.00000
      6       1.1902      1.00000
      7       2.1044      1.00000
      8       2.8710      1.01013
      9       3.7812     -0.00064
     10       5.4689     -0.00000
     11       5.7263     -0.00000
     12       7.7321     -0.00000
     13       8.2069     -0.00000
     14       8.6871     -0.00000
     15       9.9682      0.00000
     16      10.8694      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9234      1.00000
      2      -5.9501      1.00000
      3      -4.5671      1.00000
      4      -2.7045      1.00000
      5      -0.2707      1.00000
      6       1.1902      1.00000
      7       2.1044      1.00000
      8       2.8710      1.01014
      9       3.7812     -0.00064
     10       5.4689     -0.00000
     11       5.7263     -0.00000
     12       7.7321     -0.00000
     13       8.2069     -0.00000
     14       8.6871     -0.00000
     15       9.9682      0.00000
     16      10.9175      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9234      1.00000
      2      -5.9501      1.00000
      3      -4.5671      1.00000
      4      -2.7045      1.00000
      5      -0.2707      1.00000
      6       1.1902      1.00000
      7       2.1044      1.00000
      8       2.8710      1.01013
      9       3.7812     -0.00064
     10       5.4689     -0.00000
     11       5.7263     -0.00000
     12       7.7321     -0.00000
     13       8.2069     -0.00000
     14       8.6871     -0.00000
     15       9.9682      0.00000
     16      10.8678      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6822      1.00000
      2      -3.7046      1.00000
      3      -2.3354      1.00000
      4      -1.9506      1.00000
      5      -1.0657      1.00000
      6      -0.5274      1.00000
      7       0.5865      1.00000
      8       2.1882      1.00000
      9       2.5928      1.00001
     10       4.6652     -0.00000
     11       4.8832     -0.00000
     12       7.1646     -0.00000
     13       7.6528     -0.00000
     14       9.7941      0.00000
     15       9.9910      0.00000
     16      10.5006      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6822      1.00000
      2      -3.7046      1.00000
      3      -2.3354      1.00000
      4      -1.9506      1.00000
      5      -1.0657      1.00000
      6      -0.5274      1.00000
      7       0.5865      1.00000
      8       2.1882      1.00000
      9       2.5928      1.00001
     10       4.6652     -0.00000
     11       4.8832     -0.00000
     12       7.1646     -0.00000
     13       7.6528     -0.00000
     14       9.7941      0.00000
     15       9.9913      0.00000
     16      10.5122      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6822      1.00000
      2      -3.7046      1.00000
      3      -2.3354      1.00000
      4      -1.9506      1.00000
      5      -1.0657      1.00000
      6      -0.5274      1.00000
      7       0.5865      1.00000
      8       2.1882      1.00000
      9       2.5928      1.00001
     10       4.6652     -0.00000
     11       4.8832     -0.00000
     12       7.1646     -0.00000
     13       7.6528     -0.00000
     14       9.7941      0.00000
     15       9.9907      0.00000
     16      10.5112      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1490      1.00000
      2      -9.1863      1.00000
      3      -7.8176      1.00000
      4      -5.9556      1.00000
      5      -3.4723      1.00000
      6      -0.7526      1.00000
      7       2.5234      1.00000
      8       5.3205     -0.00000
      9       5.9813     -0.00000
     10       8.4909     -0.00000
     11       8.5589     -0.00000
     12      10.9742      0.00000
     13      11.0138      0.00000
     14      11.5412      0.00000
     15      11.6991      0.00000
     16      12.5928      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1490      1.00000
      2      -9.1863      1.00000
      3      -7.8176      1.00000
      4      -5.9556      1.00000
      5      -3.4723      1.00000
      6      -0.7526      1.00000
      7       2.5234      1.00000
      8       5.3205     -0.00000
      9       5.9813     -0.00000
     10       8.4909     -0.00000
     11       8.5589     -0.00000
     12      10.9742      0.00000
     13      11.0138      0.00000
     14      11.5412      0.00000
     15      11.6992      0.00000
     16      12.5559      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1490      1.00000
      2      -9.1863      1.00000
      3      -7.8176      1.00000
      4      -5.9556      1.00000
      5      -3.4723      1.00000
      6      -0.7526      1.00000
      7       2.5234      1.00000
      8       5.3205     -0.00000
      9       5.9813     -0.00000
     10       8.4909     -0.00000
     11       8.5589     -0.00000
     12      10.9742      0.00000
     13      11.0138      0.00000
     14      11.5412      0.00000
     15      11.6996      0.00000
     16      12.5765      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1578      1.00000
      2      -8.1922      1.00000
      3      -6.8183      1.00000
      4      -4.9516      1.00000
      5      -2.4552      1.00000
      6       0.2371      1.00000
      7       3.4487     -0.02074
      8       6.0070     -0.00000
      9       6.7270     -0.00000
     10       7.2861     -0.00000
     11       7.9263     -0.00000
     12       8.9615      0.00000
     13       9.1687      0.00000
     14       9.5945      0.00000
     15       9.8106      0.00000
     16      10.2621      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1578      1.00000
      2      -8.1922      1.00000
      3      -6.8183      1.00000
      4      -4.9516      1.00000
      5      -2.4552      1.00000
      6       0.2371      1.00000
      7       3.4487     -0.02074
      8       6.0070     -0.00000
      9       6.7270     -0.00000
     10       7.2861     -0.00000
     11       7.9263     -0.00000
     12       8.9615      0.00000
     13       9.1687      0.00000
     14       9.5945      0.00000
     15       9.8106      0.00000
     16      10.2622      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1578      1.00000
      2      -8.1922      1.00000
      3      -6.8183      1.00000
      4      -4.9516      1.00000
      5      -2.4552      1.00000
      6       0.2371      1.00000
      7       3.4487     -0.02074
      8       6.0070     -0.00000
      9       6.7270     -0.00000
     10       7.2861     -0.00000
     11       7.9263     -0.00000
     12       8.9615      0.00000
     13       9.1687      0.00000
     14       9.5945      0.00000
     15       9.8106      0.00000
     16      10.2623      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1578      1.00000
      2      -8.1922      1.00000
      3      -6.8183      1.00000
      4      -4.9516      1.00000
      5      -2.4552      1.00000
      6       0.2371      1.00000
      7       3.4487     -0.02074
      8       6.0070     -0.00000
      9       6.7270     -0.00000
     10       7.2861     -0.00000
     11       7.9263     -0.00000
     12       8.9615      0.00000
     13       9.1687      0.00000
     14       9.5945      0.00000
     15       9.8106      0.00000
     16      10.2621      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1578      1.00000
      2      -8.1922      1.00000
      3      -6.8183      1.00000
      4      -4.9516      1.00000
      5      -2.4552      1.00000
      6       0.2371      1.00000
      7       3.4487     -0.02074
      8       6.0070     -0.00000
      9       6.7270     -0.00000
     10       7.2861     -0.00000
     11       7.9263     -0.00000
     12       8.9615      0.00000
     13       9.1687      0.00000
     14       9.5945      0.00000
     15       9.8106      0.00000
     16      10.2623      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1578      1.00000
      2      -8.1922      1.00000
      3      -6.8183      1.00000
      4      -4.9516      1.00000
      5      -2.4552      1.00000
      6       0.2371      1.00000
      7       3.4487     -0.02074
      8       6.0070     -0.00000
      9       6.7270     -0.00000
     10       7.2861     -0.00000
     11       7.9263     -0.00000
     12       8.9615      0.00000
     13       9.1687      0.00000
     14       9.5945      0.00000
     15       9.8106      0.00000
     16      10.2622      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6688      1.00000
      2      -6.6984      1.00000
      3      -5.3176      1.00000
      4      -3.4498      1.00000
      5      -0.9602      1.00000
      6       1.6247      1.00000
      7       3.1786      0.79837
      8       4.2300     -0.00000
      9       5.1462     -0.00000
     10       5.6140     -0.00000
     11       7.1633     -0.00000
     12       7.5056     -0.00000
     13       8.0444     -0.00000
     14       8.4941     -0.00000
     15       9.0389      0.00000
     16       9.6492      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6688      1.00000
      2      -6.6984      1.00000
      3      -5.3176      1.00000
      4      -3.4498      1.00000
      5      -0.9602      1.00000
      6       1.6247      1.00000
      7       3.1786      0.79837
      8       4.2300     -0.00000
      9       5.1462     -0.00000
     10       5.6140     -0.00000
     11       7.1633     -0.00000
     12       7.5056     -0.00000
     13       8.0444     -0.00000
     14       8.4941     -0.00000
     15       9.0389      0.00000
     16       9.6492      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6688      1.00000
      2      -6.6984      1.00000
      3      -5.3176      1.00000
      4      -3.4498      1.00000
      5      -0.9602      1.00000
      6       1.6247      1.00000
      7       3.1786      0.79837
      8       4.2300     -0.00000
      9       5.1462     -0.00000
     10       5.6140     -0.00000
     11       7.1633     -0.00000
     12       7.5056     -0.00000
     13       8.0444     -0.00000
     14       8.4941     -0.00000
     15       9.0389      0.00000
     16       9.6492      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6688      1.00000
      2      -6.6984      1.00000
      3      -5.3176      1.00000
      4      -3.4498      1.00000
      5      -0.9602      1.00000
      6       1.6247      1.00000
      7       3.1786      0.79837
      8       4.2300     -0.00000
      9       5.1462     -0.00000
     10       5.6140     -0.00000
     11       7.1633     -0.00000
     12       7.5056     -0.00000
     13       8.0444     -0.00000
     14       8.4941     -0.00000
     15       9.0389      0.00000
     16       9.6492      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6688      1.00000
      2      -6.6984      1.00000
      3      -5.3176      1.00000
      4      -3.4498      1.00000
      5      -0.9602      1.00000
      6       1.6247      1.00000
      7       3.1786      0.79837
      8       4.2300     -0.00000
      9       5.1462     -0.00000
     10       5.6140     -0.00000
     11       7.1633     -0.00000
     12       7.5056     -0.00000
     13       8.0444     -0.00000
     14       8.4941     -0.00000
     15       9.0389      0.00000
     16       9.6492      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6688      1.00000
      2      -6.6984      1.00000
      3      -5.3176      1.00000
      4      -3.4498      1.00000
      5      -0.9602      1.00000
      6       1.6247      1.00000
      7       3.1786      0.79837
      8       4.2300     -0.00000
      9       5.1462     -0.00000
     10       5.6140     -0.00000
     11       7.1633     -0.00000
     12       7.5056     -0.00000
     13       8.0444     -0.00000
     14       8.4941     -0.00000
     15       9.0389      0.00000
     16       9.6492      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6781      1.00000
      2      -4.7020      1.00000
      3      -3.3193      1.00000
      4      -1.4885      1.00000
      5      -0.2577      1.00000
      6       0.4791      1.00000
      7       1.3413      1.00000
      8       2.4222      1.00000
      9       3.7934     -0.00048
     10       4.0968     -0.00000
     11       6.2582     -0.00000
     12       6.7244     -0.00000
     13       7.7119     -0.00000
     14       8.4595     -0.00000
     15       8.9448      0.00000
     16       9.5745      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6781      1.00000
      2      -4.7020      1.00000
      3      -3.3193      1.00000
      4      -1.4885      1.00000
      5      -0.2577      1.00000
      6       0.4791      1.00000
      7       1.3413      1.00000
      8       2.4222      1.00000
      9       3.7934     -0.00048
     10       4.0968     -0.00000
     11       6.2582     -0.00000
     12       6.7244     -0.00000
     13       7.7119     -0.00000
     14       8.4595     -0.00000
     15       8.9490      0.00000
     16       9.6729      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6781      1.00000
      2      -4.7020      1.00000
      3      -3.3193      1.00000
      4      -1.4885      1.00000
      5      -0.2577      1.00000
      6       0.4791      1.00000
      7       1.3413      1.00000
      8       2.4222      1.00000
      9       3.7934     -0.00048
     10       4.0968     -0.00000
     11       6.2582     -0.00000
     12       6.7244     -0.00000
     13       7.7119     -0.00000
     14       8.4595     -0.00000
     15       8.9447      0.00000
     16       9.4000      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6781      1.00000
      2      -4.7020      1.00000
      3      -3.3193      1.00000
      4      -1.4885      1.00000
      5      -0.2577      1.00000
      6       0.4791      1.00000
      7       1.3413      1.00000
      8       2.4222      1.00000
      9       3.7934     -0.00048
     10       4.0968     -0.00000
     11       6.2582     -0.00000
     12       6.7244     -0.00000
     13       7.7119     -0.00000
     14       8.4595     -0.00000
     15       8.9447      0.00000
     16       9.4089      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6781      1.00000
      2      -4.7020      1.00000
      3      -3.3193      1.00000
      4      -1.4885      1.00000
      5      -0.2577      1.00000
      6       0.4791      1.00000
      7       1.3413      1.00000
      8       2.4222      1.00000
      9       3.7934     -0.00048
     10       4.0968     -0.00000
     11       6.2582     -0.00000
     12       6.7244     -0.00000
     13       7.7119     -0.00000
     14       8.4595     -0.00000
     15       8.9447      0.00000
     16       9.4002      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6781      1.00000
      2      -4.7020      1.00000
      3      -3.3193      1.00000
      4      -1.4885      1.00000
      5      -0.2577      1.00000
      6       0.4791      1.00000
      7       1.3413      1.00000
      8       2.4222      1.00000
      9       3.7934     -0.00048
     10       4.0968     -0.00000
     11       6.2582     -0.00000
     12       6.7244     -0.00000
     13       7.7119     -0.00000
     14       8.4595     -0.00000
     15       8.9447      0.00000
     16       9.3993      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1998      1.00000
      2      -3.1733      1.00000
      3      -2.2195      1.00000
      4      -2.2159      1.00000
      5      -1.0779      1.00000
      6      -0.6840      1.00000
      7       0.8259      1.00000
      8       1.5866      1.00000
      9       3.5955     -0.01866
     10       3.7489     -0.00135
     11       5.8299     -0.00000
     12       6.2220     -0.00000
     13       7.3752     -0.00000
     14       8.1855     -0.00000
     15       9.0251      0.00000
     16       9.3071      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1998      1.00000
      2      -3.1733      1.00000
      3      -2.2195      1.00000
      4      -2.2159      1.00000
      5      -1.0779      1.00000
      6      -0.6840      1.00000
      7       0.8259      1.00000
      8       1.5866      1.00000
      9       3.5955     -0.01866
     10       3.7489     -0.00135
     11       5.8299     -0.00000
     12       6.2220     -0.00000
     13       7.3752     -0.00000
     14       8.1855     -0.00000
     15       9.0251      0.00000
     16       9.3045      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1998      1.00000
      2      -3.1733      1.00000
      3      -2.2195      1.00000
      4      -2.2159      1.00000
      5      -1.0779      1.00000
      6      -0.6840      1.00000
      7       0.8259      1.00000
      8       1.5866      1.00000
      9       3.5955     -0.01866
     10       3.7489     -0.00135
     11       5.8299     -0.00000
     12       6.2220     -0.00000
     13       7.3752     -0.00000
     14       8.1855     -0.00000
     15       9.0251      0.00000
     16       9.3054      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9170      1.00000
      2      -6.9476      1.00000
      3      -5.5679      1.00000
      4      -3.6997      1.00000
      5      -1.2032      1.00000
      6       1.4359      1.00000
      7       4.3359     -0.00000
      8       5.4604     -0.00000
      9       5.8589     -0.00000
     10       6.4981     -0.00000
     11       6.8074     -0.00000
     12       7.3077     -0.00000
     13       7.7853     -0.00000
     14       7.8944     -0.00000
     15       8.0245     -0.00000
     16       9.4139      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9170      1.00000
      2      -6.9476      1.00000
      3      -5.5679      1.00000
      4      -3.6997      1.00000
      5      -1.2032      1.00000
      6       1.4359      1.00000
      7       4.3359     -0.00000
      8       5.4604     -0.00000
      9       5.8589     -0.00000
     10       6.4981     -0.00000
     11       6.8074     -0.00000
     12       7.3077     -0.00000
     13       7.7853     -0.00000
     14       7.8944     -0.00000
     15       8.0245     -0.00000
     16       9.4258      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9170      1.00000
      2      -6.9476      1.00000
      3      -5.5679      1.00000
      4      -3.6997      1.00000
      5      -1.2032      1.00000
      6       1.4359      1.00000
      7       4.3359     -0.00000
      8       5.4604     -0.00000
      9       5.8589     -0.00000
     10       6.4981     -0.00000
     11       6.8074     -0.00000
     12       7.3077     -0.00000
     13       7.7853     -0.00000
     14       7.8944     -0.00000
     15       8.0245     -0.00000
     16       9.4159      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1752      1.00000
      2      -5.2014      1.00000
      3      -3.8169      1.00000
      4      -1.9633      1.00000
      5       0.4434      1.00000
      6       1.9178      1.00000
      7       2.7820      1.00205
      8       3.5260     -0.03341
      9       4.4432     -0.00000
     10       4.6092     -0.00000
     11       5.5006     -0.00000
     12       6.0695     -0.00000
     13       6.6619     -0.00000
     14       7.1706     -0.00000
     15       8.4625     -0.00000
     16       8.8326      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1752      1.00000
      2      -5.2014      1.00000
      3      -3.8169      1.00000
      4      -1.9633      1.00000
      5       0.4434      1.00000
      6       1.9178      1.00000
      7       2.7820      1.00205
      8       3.5260     -0.03341
      9       4.4432     -0.00000
     10       4.6092     -0.00000
     11       5.5006     -0.00000
     12       6.0695     -0.00000
     13       6.6619     -0.00000
     14       7.1706     -0.00000
     15       8.4617     -0.00000
     16       8.8319      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1752      1.00000
      2      -5.2014      1.00000
      3      -3.8169      1.00000
      4      -1.9633      1.00000
      5       0.4434      1.00000
      6       1.9178      1.00000
      7       2.7820      1.00205
      8       3.5260     -0.03341
      9       4.4432     -0.00000
     10       4.6092     -0.00000
     11       5.5006     -0.00000
     12       6.0695     -0.00000
     13       6.6619     -0.00000
     14       7.1706     -0.00000
     15       8.4611     -0.00000
     16       8.8265      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1752      1.00000
      2      -5.2014      1.00000
      3      -3.8169      1.00000
      4      -1.9633      1.00000
      5       0.4434      1.00000
      6       1.9178      1.00000
      7       2.7820      1.00205
      8       3.5260     -0.03341
      9       4.4432     -0.00000
     10       4.6092     -0.00000
     11       5.5006     -0.00000
     12       6.0695     -0.00000
     13       6.6619     -0.00000
     14       7.1706     -0.00000
     15       8.4606     -0.00000
     16       8.8277      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1752      1.00000
      2      -5.2014      1.00000
      3      -3.8169      1.00000
      4      -1.9633      1.00000
      5       0.4434      1.00000
      6       1.9178      1.00000
      7       2.7820      1.00205
      8       3.5260     -0.03341
      9       4.4432     -0.00000
     10       4.6092     -0.00000
     11       5.5006     -0.00000
     12       6.0695     -0.00000
     13       6.6619     -0.00000
     14       7.1706     -0.00000
     15       8.4611     -0.00000
     16       8.8351      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1752      1.00000
      2      -5.2014      1.00000
      3      -3.8169      1.00000
      4      -1.9633      1.00000
      5       0.4434      1.00000
      6       1.9178      1.00000
      7       2.7820      1.00205
      8       3.5260     -0.03341
      9       4.4432     -0.00000
     10       4.6092     -0.00000
     11       5.5006     -0.00000
     12       6.0695     -0.00000
     13       6.6619     -0.00000
     14       7.1706     -0.00000
     15       8.4819     -0.00000
     16       8.8653      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9295      1.00000
      2      -2.9568      1.00000
      3      -1.5932      1.00000
      4      -1.1982      1.00000
      5      -0.3331      1.00000
      6       0.1899      1.00000
      7       1.3130      1.00000
      8       2.8133      1.00378
      9       3.1803      0.79535
     10       4.0864     -0.00000
     11       4.8330     -0.00000
     12       5.6179     -0.00000
     13       5.8974     -0.00000
     14       6.7882     -0.00000
     15       7.9219     -0.00000
     16       8.2832     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9295      1.00000
      2      -2.9568      1.00000
      3      -1.5932      1.00000
      4      -1.1982      1.00000
      5      -0.3331      1.00000
      6       0.1899      1.00000
      7       1.3130      1.00000
      8       2.8133      1.00378
      9       3.1803      0.79536
     10       4.0864     -0.00000
     11       4.8330     -0.00000
     12       5.6179     -0.00000
     13       5.8974     -0.00000
     14       6.7882     -0.00000
     15       7.9218     -0.00000
     16       8.3276     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9295      1.00000
      2      -2.9568      1.00000
      3      -1.5932      1.00000
      4      -1.1982      1.00000
      5      -0.3331      1.00000
      6       0.1899      1.00000
      7       1.3130      1.00000
      8       2.8133      1.00378
      9       3.1803      0.79536
     10       4.0864     -0.00000
     11       4.8330     -0.00000
     12       5.6179     -0.00000
     13       5.8974     -0.00000
     14       6.7882     -0.00000
     15       7.9218     -0.00000
     16       8.3589     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9295      1.00000
      2      -2.9568      1.00000
      3      -1.5932      1.00000
      4      -1.1982      1.00000
      5      -0.3331      1.00000
      6       0.1899      1.00000
      7       1.3130      1.00000
      8       2.8133      1.00378
      9       3.1803      0.79535
     10       4.0864     -0.00000
     11       4.8330     -0.00000
     12       5.6179     -0.00000
     13       5.8974     -0.00000
     14       6.7882     -0.00000
     15       7.9218     -0.00000
     16       8.3015     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9295      1.00000
      2      -2.9568      1.00000
      3      -1.5932      1.00000
      4      -1.1982      1.00000
      5      -0.3331      1.00000
      6       0.1899      1.00000
      7       1.3130      1.00000
      8       2.8133      1.00378
      9       3.1803      0.79536
     10       4.0864     -0.00000
     11       4.8330     -0.00000
     12       5.6179     -0.00000
     13       5.8974     -0.00000
     14       6.7882     -0.00000
     15       7.9218     -0.00000
     16       8.2795     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9295      1.00000
      2      -2.9568      1.00000
      3      -1.5932      1.00000
      4      -1.1982      1.00000
      5      -0.3331      1.00000
      6       0.1899      1.00000
      7       1.3130      1.00000
      8       2.8133      1.00378
      9       3.1803      0.79536
     10       4.0864     -0.00000
     11       4.8330     -0.00000
     12       5.6179     -0.00000
     13       5.8974     -0.00000
     14       6.7882     -0.00000
     15       7.9219     -0.00000
     16       8.3809     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1772      1.00000
      2      -3.2047      1.00000
      3      -1.8292      1.00000
      4      -0.0570      1.00000
      5       1.2157      1.00000
      6       1.2244      1.00000
      7       1.7661      1.00000
      8       2.1795      1.00000
      9       2.9268      1.02092
     10       3.4430     -0.01729
     11       4.2090     -0.00000
     12       5.3062     -0.00000
     13       5.3587     -0.00000
     14       6.0226     -0.00000
     15       7.8719     -0.00000
     16       7.9254     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1772      1.00000
      2      -3.2047      1.00000
      3      -1.8292      1.00000
      4      -0.0570      1.00000
      5       1.2157      1.00000
      6       1.2244      1.00000
      7       1.7661      1.00000
      8       2.1795      1.00000
      9       2.9268      1.02092
     10       3.4430     -0.01729
     11       4.2090     -0.00000
     12       5.3062     -0.00000
     13       5.3587     -0.00000
     14       6.0226     -0.00000
     15       7.8712     -0.00000
     16       7.9246     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1772      1.00000
      2      -3.2047      1.00000
      3      -1.8292      1.00000
      4      -0.0570      1.00000
      5       1.2157      1.00000
      6       1.2244      1.00000
      7       1.7661      1.00000
      8       2.1795      1.00000
      9       2.9268      1.02092
     10       3.4430     -0.01729
     11       4.2090     -0.00000
     12       5.3062     -0.00000
     13       5.3587     -0.00000
     14       6.0226     -0.00000
     15       7.8732     -0.00000
     16       7.9246     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6992      1.00000
      2      -1.6695      1.00000
      3      -0.7550      1.00000
      4      -0.7174      1.00000
      5       0.3724      1.00000
      6       0.7405      1.00000
      7       1.0157      1.00000
      8       1.7809      1.00000
      9       2.3257      1.00000
     10       2.5892      1.00001
     11       3.9138     -0.00002
     12       5.2065     -0.00000
     13       5.4421     -0.00000
     14       5.6121     -0.00000
     15       7.3058     -0.00000
     16       7.6348     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6992      1.00000
      2      -1.6695      1.00000
      3      -0.7550      1.00000
      4      -0.7174      1.00000
      5       0.3724      1.00000
      6       0.7405      1.00000
      7       1.0157      1.00000
      8       1.7809      1.00000
      9       2.3257      1.00000
     10       2.5892      1.00001
     11       3.9138     -0.00002
     12       5.2065     -0.00000
     13       5.4421     -0.00000
     14       5.6122     -0.00000
     15       7.3059     -0.00000
     16       7.6561     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6992      1.00000
      2      -1.6695      1.00000
      3      -0.7550      1.00000
      4      -0.7174      1.00000
      5       0.3724      1.00000
      6       0.7405      1.00000
      7       1.0157      1.00000
      8       1.7809      1.00000
      9       2.3257      1.00000
     10       2.5892      1.00001
     11       3.9138     -0.00002
     12       5.2065     -0.00000
     13       5.4421     -0.00000
     14       5.6121     -0.00000
     15       7.3058     -0.00000
     16       7.6429     -0.00000
 Fermi energy:         3.2562915112

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8920      1.00000
      2      -9.9313      1.00000
      3      -8.5664      1.00000
      4      -6.7094      1.00000
      5      -4.2409      1.00000
      6      -1.5035      1.00000
      7       1.7735      1.00000
      8       4.6773     -0.00000
      9       5.3617     -0.00000
     10       7.9127     -0.00000
     11       8.0101     -0.00000
     12      11.8891      0.00000
     13      12.2101      0.00000
     14      16.0543      0.00000
     15      16.0607      0.00000
     16      16.1328      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6444      1.00000
      2      -9.6830      1.00000
      3      -8.3168      1.00000
      4      -6.4580      1.00000
      5      -3.9842      1.00000
      6      -1.2526      1.00000
      7       2.0278      1.00000
      8       4.8953     -0.00000
      9       5.5693     -0.00000
     10       8.1120     -0.00000
     11       8.2057     -0.00000
     12      12.0253      0.00000
     13      12.3072      0.00000
     14      12.8228      0.00000
     15      13.6096      0.00000
     16      14.1792      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6444      1.00000
      2      -9.6830      1.00000
      3      -8.3168      1.00000
      4      -6.4580      1.00000
      5      -3.9842      1.00000
      6      -1.2526      1.00000
      7       2.0278      1.00000
      8       4.8953     -0.00000
      9       5.5693     -0.00000
     10       8.1120     -0.00000
     11       8.2057     -0.00000
     12      12.0253      0.00000
     13      12.3072      0.00000
     14      12.8228      0.00000
     15      13.6096      0.00000
     16      14.1704      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6444      1.00000
      2      -9.6830      1.00000
      3      -8.3168      1.00000
      4      -6.4580      1.00000
      5      -3.9842      1.00000
      6      -1.2526      1.00000
      7       2.0278      1.00000
      8       4.8953     -0.00000
      9       5.5693     -0.00000
     10       8.1120     -0.00000
     11       8.2057     -0.00000
     12      12.0253      0.00000
     13      12.3072      0.00000
     14      12.8228      0.00000
     15      13.6096      0.00000
     16      14.1729      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9013      1.00000
      2      -8.9379      1.00000
      3      -7.5678      1.00000
      4      -5.7044      1.00000
      5      -3.2171      1.00000
      6      -0.5037      1.00000
      7       2.7630      1.00134
      8       5.5198     -0.00000
      9       6.1831     -0.00000
     10       8.3852     -0.00000
     11       8.7494      0.00000
     12       9.2783      0.00000
     13       9.7364      0.00000
     14      10.8142      0.00000
     15      12.2788      0.00000
     16      12.6304      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9013      1.00000
      2      -8.9379      1.00000
      3      -7.5678      1.00000
      4      -5.7044      1.00000
      5      -3.2171      1.00000
      6      -0.5037      1.00000
      7       2.7630      1.00134
      8       5.5198     -0.00000
      9       6.1831     -0.00000
     10       8.3852     -0.00000
     11       8.7494      0.00000
     12       9.2783      0.00000
     13       9.7364      0.00000
     14      10.8143      0.00000
     15      12.2778      0.00000
     16      12.6277      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9013      1.00000
      2      -8.9379      1.00000
      3      -7.5678      1.00000
      4      -5.7044      1.00000
      5      -3.2171      1.00000
      6      -0.5037      1.00000
      7       2.7630      1.00134
      8       5.5198     -0.00000
      9       6.1831     -0.00000
     10       8.3852     -0.00000
     11       8.7494      0.00000
     12       9.2783      0.00000
     13       9.7364      0.00000
     14      10.8143      0.00000
     15      12.2779      0.00000
     16      12.6276      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6619      1.00000
      2      -7.6946      1.00000
      3      -6.3183      1.00000
      4      -4.4500      1.00000
      5      -1.9512      1.00000
      6       0.7185      1.00000
      7       3.7629     -0.00099
      8       5.0174     -0.00000
      9       5.9769     -0.00000
     10       6.7189     -0.00000
     11       7.1847     -0.00000
     12       7.3374     -0.00000
     13       8.8042      0.00000
     14       9.7236      0.00000
     15       9.9703      0.00000
     16      10.8773      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6619      1.00000
      2      -7.6946      1.00000
      3      -6.3183      1.00000
      4      -4.4500      1.00000
      5      -1.9512      1.00000
      6       0.7185      1.00000
      7       3.7629     -0.00099
      8       5.0174     -0.00000
      9       5.9769     -0.00000
     10       6.7189     -0.00000
     11       7.1847     -0.00000
     12       7.3374     -0.00000
     13       8.8042      0.00000
     14       9.7236      0.00000
     15       9.9703      0.00000
     16      10.8772      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6619      1.00000
      2      -7.6946      1.00000
      3      -6.3183      1.00000
      4      -4.4500      1.00000
      5      -1.9512      1.00000
      6       0.7185      1.00000
      7       3.7629     -0.00099
      8       5.0174     -0.00000
      9       5.9769     -0.00000
     10       6.7189     -0.00000
     11       7.1847     -0.00000
     12       7.3374     -0.00000
     13       8.8042      0.00000
     14       9.7236      0.00000
     15       9.9703      0.00000
     16      10.8772      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9234      1.00000
      2      -5.9501      1.00000
      3      -4.5671      1.00000
      4      -2.7045      1.00000
      5      -0.2707      1.00000
      6       1.1902      1.00000
      7       2.1044      1.00000
      8       2.8710      1.01013
      9       3.7812     -0.00064
     10       5.4689     -0.00000
     11       5.7263     -0.00000
     12       7.7321     -0.00000
     13       8.2069     -0.00000
     14       8.6871     -0.00000
     15       9.9682      0.00000
     16      10.8577      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9234      1.00000
      2      -5.9501      1.00000
      3      -4.5671      1.00000
      4      -2.7045      1.00000
      5      -0.2707      1.00000
      6       1.1902      1.00000
      7       2.1044      1.00000
      8       2.8710      1.01013
      9       3.7812     -0.00064
     10       5.4689     -0.00000
     11       5.7263     -0.00000
     12       7.7321     -0.00000
     13       8.2069     -0.00000
     14       8.6871     -0.00000
     15       9.9682      0.00000
     16      10.8867      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9234      1.00000
      2      -5.9501      1.00000
      3      -4.5671      1.00000
      4      -2.7045      1.00000
      5      -0.2707      1.00000
      6       1.1902      1.00000
      7       2.1044      1.00000
      8       2.8710      1.01014
      9       3.7812     -0.00064
     10       5.4689     -0.00000
     11       5.7263     -0.00000
     12       7.7321     -0.00000
     13       8.2069     -0.00000
     14       8.6871     -0.00000
     15       9.9682      0.00000
     16      10.9345      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6822      1.00000
      2      -3.7046      1.00000
      3      -2.3354      1.00000
      4      -1.9506      1.00000
      5      -1.0657      1.00000
      6      -0.5274      1.00000
      7       0.5865      1.00000
      8       2.1882      1.00000
      9       2.5928      1.00001
     10       4.6652     -0.00000
     11       4.8832     -0.00000
     12       7.1646     -0.00000
     13       7.6528     -0.00000
     14       9.7941      0.00000
     15       9.9915      0.00000
     16      10.5004      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6822      1.00000
      2      -3.7046      1.00000
      3      -2.3354      1.00000
      4      -1.9506      1.00000
      5      -1.0657      1.00000
      6      -0.5274      1.00000
      7       0.5865      1.00000
      8       2.1882      1.00000
      9       2.5928      1.00001
     10       4.6652     -0.00000
     11       4.8832     -0.00000
     12       7.1646     -0.00000
     13       7.6528     -0.00000
     14       9.7943      0.00000
     15       9.9917      0.00000
     16      10.4242      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6822      1.00000
      2      -3.7046      1.00000
      3      -2.3354      1.00000
      4      -1.9506      1.00000
      5      -1.0657      1.00000
      6      -0.5274      1.00000
      7       0.5865      1.00000
      8       2.1882      1.00000
      9       2.5928      1.00001
     10       4.6652     -0.00000
     11       4.8832     -0.00000
     12       7.1646     -0.00000
     13       7.6528     -0.00000
     14       9.7941      0.00000
     15       9.9909      0.00000
     16      10.5051      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1490      1.00000
      2      -9.1863      1.00000
      3      -7.8176      1.00000
      4      -5.9556      1.00000
      5      -3.4723      1.00000
      6      -0.7526      1.00000
      7       2.5234      1.00000
      8       5.3205     -0.00000
      9       5.9813     -0.00000
     10       8.4909     -0.00000
     11       8.5589     -0.00000
     12      10.9742      0.00000
     13      11.0138      0.00000
     14      11.5412      0.00000
     15      11.6993      0.00000
     16      12.5626      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1490      1.00000
      2      -9.1863      1.00000
      3      -7.8176      1.00000
      4      -5.9556      1.00000
      5      -3.4723      1.00000
      6      -0.7526      1.00000
      7       2.5234      1.00000
      8       5.3205     -0.00000
      9       5.9813     -0.00000
     10       8.4909     -0.00000
     11       8.5589     -0.00000
     12      10.9742      0.00000
     13      11.0138      0.00000
     14      11.5412      0.00000
     15      11.6991      0.00000
     16      12.5742      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1490      1.00000
      2      -9.1863      1.00000
      3      -7.8176      1.00000
      4      -5.9556      1.00000
      5      -3.4723      1.00000
      6      -0.7526      1.00000
      7       2.5234      1.00000
      8       5.3205     -0.00000
      9       5.9813     -0.00000
     10       8.4909     -0.00000
     11       8.5589     -0.00000
     12      10.9742      0.00000
     13      11.0138      0.00000
     14      11.5412      0.00000
     15      11.6992      0.00000
     16      12.5467      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1578      1.00000
      2      -8.1922      1.00000
      3      -6.8183      1.00000
      4      -4.9516      1.00000
      5      -2.4552      1.00000
      6       0.2371      1.00000
      7       3.4487     -0.02074
      8       6.0070     -0.00000
      9       6.7270     -0.00000
     10       7.2861     -0.00000
     11       7.9263     -0.00000
     12       8.9615      0.00000
     13       9.1687      0.00000
     14       9.5945      0.00000
     15       9.8106      0.00000
     16      10.2629      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1578      1.00000
      2      -8.1922      1.00000
      3      -6.8183      1.00000
      4      -4.9516      1.00000
      5      -2.4552      1.00000
      6       0.2371      1.00000
      7       3.4487     -0.02074
      8       6.0070     -0.00000
      9       6.7270     -0.00000
     10       7.2861     -0.00000
     11       7.9263     -0.00000
     12       8.9615      0.00000
     13       9.1687      0.00000
     14       9.5945      0.00000
     15       9.8106      0.00000
     16      10.2627      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1578      1.00000
      2      -8.1922      1.00000
      3      -6.8183      1.00000
      4      -4.9516      1.00000
      5      -2.4552      1.00000
      6       0.2371      1.00000
      7       3.4487     -0.02074
      8       6.0070     -0.00000
      9       6.7270     -0.00000
     10       7.2861     -0.00000
     11       7.9263     -0.00000
     12       8.9615      0.00000
     13       9.1687      0.00000
     14       9.5945      0.00000
     15       9.8106      0.00000
     16      10.2623      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1578      1.00000
      2      -8.1922      1.00000
      3      -6.8183      1.00000
      4      -4.9516      1.00000
      5      -2.4552      1.00000
      6       0.2371      1.00000
      7       3.4487     -0.02074
      8       6.0070     -0.00000
      9       6.7270     -0.00000
     10       7.2861     -0.00000
     11       7.9263     -0.00000
     12       8.9615      0.00000
     13       9.1687      0.00000
     14       9.5945      0.00000
     15       9.8106      0.00000
     16      10.2622      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1578      1.00000
      2      -8.1922      1.00000
      3      -6.8183      1.00000
      4      -4.9516      1.00000
      5      -2.4552      1.00000
      6       0.2371      1.00000
      7       3.4487     -0.02074
      8       6.0070     -0.00000
      9       6.7270     -0.00000
     10       7.2861     -0.00000
     11       7.9263     -0.00000
     12       8.9615      0.00000
     13       9.1687      0.00000
     14       9.5945      0.00000
     15       9.8106      0.00000
     16      10.2621      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1578      1.00000
      2      -8.1922      1.00000
      3      -6.8183      1.00000
      4      -4.9516      1.00000
      5      -2.4552      1.00000
      6       0.2371      1.00000
      7       3.4487     -0.02074
      8       6.0070     -0.00000
      9       6.7270     -0.00000
     10       7.2861     -0.00000
     11       7.9263     -0.00000
     12       8.9615      0.00000
     13       9.1687      0.00000
     14       9.5945      0.00000
     15       9.8106      0.00000
     16      10.2622      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6688      1.00000
      2      -6.6984      1.00000
      3      -5.3176      1.00000
      4      -3.4498      1.00000
      5      -0.9602      1.00000
      6       1.6247      1.00000
      7       3.1786      0.79837
      8       4.2300     -0.00000
      9       5.1462     -0.00000
     10       5.6140     -0.00000
     11       7.1633     -0.00000
     12       7.5056     -0.00000
     13       8.0444     -0.00000
     14       8.4941     -0.00000
     15       9.0389      0.00000
     16       9.6492      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6688      1.00000
      2      -6.6984      1.00000
      3      -5.3176      1.00000
      4      -3.4498      1.00000
      5      -0.9602      1.00000
      6       1.6247      1.00000
      7       3.1786      0.79837
      8       4.2300     -0.00000
      9       5.1462     -0.00000
     10       5.6140     -0.00000
     11       7.1633     -0.00000
     12       7.5056     -0.00000
     13       8.0444     -0.00000
     14       8.4941     -0.00000
     15       9.0389      0.00000
     16       9.6493      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6688      1.00000
      2      -6.6984      1.00000
      3      -5.3176      1.00000
      4      -3.4498      1.00000
      5      -0.9602      1.00000
      6       1.6247      1.00000
      7       3.1786      0.79837
      8       4.2300     -0.00000
      9       5.1462     -0.00000
     10       5.6140     -0.00000
     11       7.1633     -0.00000
     12       7.5056     -0.00000
     13       8.0444     -0.00000
     14       8.4941     -0.00000
     15       9.0389      0.00000
     16       9.6492      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6688      1.00000
      2      -6.6984      1.00000
      3      -5.3176      1.00000
      4      -3.4498      1.00000
      5      -0.9602      1.00000
      6       1.6247      1.00000
      7       3.1786      0.79837
      8       4.2300     -0.00000
      9       5.1462     -0.00000
     10       5.6140     -0.00000
     11       7.1633     -0.00000
     12       7.5056     -0.00000
     13       8.0444     -0.00000
     14       8.4941     -0.00000
     15       9.0389      0.00000
     16       9.6492      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6688      1.00000
      2      -6.6984      1.00000
      3      -5.3176      1.00000
      4      -3.4498      1.00000
      5      -0.9602      1.00000
      6       1.6247      1.00000
      7       3.1786      0.79837
      8       4.2300     -0.00000
      9       5.1462     -0.00000
     10       5.6140     -0.00000
     11       7.1633     -0.00000
     12       7.5056     -0.00000
     13       8.0444     -0.00000
     14       8.4941     -0.00000
     15       9.0389      0.00000
     16       9.6492      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6688      1.00000
      2      -6.6984      1.00000
      3      -5.3176      1.00000
      4      -3.4498      1.00000
      5      -0.9602      1.00000
      6       1.6247      1.00000
      7       3.1786      0.79837
      8       4.2300     -0.00000
      9       5.1462     -0.00000
     10       5.6140     -0.00000
     11       7.1633     -0.00000
     12       7.5056     -0.00000
     13       8.0444     -0.00000
     14       8.4941     -0.00000
     15       9.0389      0.00000
     16       9.6492      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6781      1.00000
      2      -4.7020      1.00000
      3      -3.3193      1.00000
      4      -1.4885      1.00000
      5      -0.2577      1.00000
      6       0.4791      1.00000
      7       1.3413      1.00000
      8       2.4222      1.00000
      9       3.7934     -0.00048
     10       4.0968     -0.00000
     11       6.2582     -0.00000
     12       6.7244     -0.00000
     13       7.7119     -0.00000
     14       8.4595     -0.00000
     15       8.9447      0.00000
     16       9.4036      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6781      1.00000
      2      -4.7020      1.00000
      3      -3.3193      1.00000
      4      -1.4885      1.00000
      5      -0.2577      1.00000
      6       0.4791      1.00000
      7       1.3413      1.00000
      8       2.4222      1.00000
      9       3.7933     -0.00048
     10       4.0968     -0.00000
     11       6.2582     -0.00000
     12       6.7244     -0.00000
     13       7.7119     -0.00000
     14       8.4595     -0.00000
     15       8.9448      0.00000
     16       9.6089      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6781      1.00000
      2      -4.7020      1.00000
      3      -3.3193      1.00000
      4      -1.4885      1.00000
      5      -0.2577      1.00000
      6       0.4791      1.00000
      7       1.3413      1.00000
      8       2.4222      1.00000
      9       3.7934     -0.00048
     10       4.0968     -0.00000
     11       6.2582     -0.00000
     12       6.7244     -0.00000
     13       7.7119     -0.00000
     14       8.4595     -0.00000
     15       8.9447      0.00000
     16       9.3997      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6781      1.00000
      2      -4.7020      1.00000
      3      -3.3193      1.00000
      4      -1.4885      1.00000
      5      -0.2577      1.00000
      6       0.4791      1.00000
      7       1.3413      1.00000
      8       2.4222      1.00000
      9       3.7934     -0.00048
     10       4.0968     -0.00000
     11       6.2582     -0.00000
     12       6.7244     -0.00000
     13       7.7119     -0.00000
     14       8.4595     -0.00000
     15       8.9447      0.00000
     16       9.3994      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6781      1.00000
      2      -4.7020      1.00000
      3      -3.3193      1.00000
      4      -1.4885      1.00000
      5      -0.2577      1.00000
      6       0.4791      1.00000
      7       1.3413      1.00000
      8       2.4222      1.00000
      9       3.7934     -0.00048
     10       4.0968     -0.00000
     11       6.2582     -0.00000
     12       6.7244     -0.00000
     13       7.7119     -0.00000
     14       8.4595     -0.00000
     15       8.9447      0.00000
     16       9.4021      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6781      1.00000
      2      -4.7020      1.00000
      3      -3.3193      1.00000
      4      -1.4885      1.00000
      5      -0.2577      1.00000
      6       0.4791      1.00000
      7       1.3413      1.00000
      8       2.4222      1.00000
      9       3.7934     -0.00048
     10       4.0968     -0.00000
     11       6.2582     -0.00000
     12       6.7244     -0.00000
     13       7.7119     -0.00000
     14       8.4595     -0.00000
     15       8.9447      0.00000
     16       9.5323      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1998      1.00000
      2      -3.1733      1.00000
      3      -2.2195      1.00000
      4      -2.2159      1.00000
      5      -1.0779      1.00000
      6      -0.6840      1.00000
      7       0.8259      1.00000
      8       1.5866      1.00000
      9       3.5955     -0.01866
     10       3.7489     -0.00135
     11       5.8299     -0.00000
     12       6.2220     -0.00000
     13       7.3752     -0.00000
     14       8.1855     -0.00000
     15       9.0251      0.00000
     16       9.3047      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1998      1.00000
      2      -3.1733      1.00000
      3      -2.2195      1.00000
      4      -2.2159      1.00000
      5      -1.0779      1.00000
      6      -0.6840      1.00000
      7       0.8259      1.00000
      8       1.5866      1.00000
      9       3.5955     -0.01866
     10       3.7489     -0.00135
     11       5.8299     -0.00000
     12       6.2220     -0.00000
     13       7.3752     -0.00000
     14       8.1855     -0.00000
     15       9.0251      0.00000
     16       9.3047      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1998      1.00000
      2      -3.1733      1.00000
      3      -2.2195      1.00000
      4      -2.2159      1.00000
      5      -1.0779      1.00000
      6      -0.6840      1.00000
      7       0.8259      1.00000
      8       1.5866      1.00000
      9       3.5955     -0.01866
     10       3.7489     -0.00135
     11       5.8299     -0.00000
     12       6.2220     -0.00000
     13       7.3752     -0.00000
     14       8.1855     -0.00000
     15       9.0251      0.00000
     16       9.3044      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9170      1.00000
      2      -6.9476      1.00000
      3      -5.5679      1.00000
      4      -3.6997      1.00000
      5      -1.2032      1.00000
      6       1.4359      1.00000
      7       4.3359     -0.00000
      8       5.4604     -0.00000
      9       5.8588     -0.00000
     10       6.4981     -0.00000
     11       6.8074     -0.00000
     12       7.3077     -0.00000
     13       7.7853     -0.00000
     14       7.8944     -0.00000
     15       8.0245     -0.00000
     16       9.5157      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9170      1.00000
      2      -6.9476      1.00000
      3      -5.5679      1.00000
      4      -3.6997      1.00000
      5      -1.2032      1.00000
      6       1.4359      1.00000
      7       4.3359     -0.00000
      8       5.4604     -0.00000
      9       5.8589     -0.00000
     10       6.4981     -0.00000
     11       6.8074     -0.00000
     12       7.3077     -0.00000
     13       7.7853     -0.00000
     14       7.8944     -0.00000
     15       8.0245     -0.00000
     16       9.5033      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9170      1.00000
      2      -6.9476      1.00000
      3      -5.5679      1.00000
      4      -3.6997      1.00000
      5      -1.2032      1.00000
      6       1.4359      1.00000
      7       4.3359     -0.00000
      8       5.4604     -0.00000
      9       5.8589     -0.00000
     10       6.4981     -0.00000
     11       6.8074     -0.00000
     12       7.3077     -0.00000
     13       7.7853     -0.00000
     14       7.8944     -0.00000
     15       8.0245     -0.00000
     16       9.4163      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1752      1.00000
      2      -5.2014      1.00000
      3      -3.8169      1.00000
      4      -1.9633      1.00000
      5       0.4434      1.00000
      6       1.9178      1.00000
      7       2.7820      1.00205
      8       3.5260     -0.03341
      9       4.4432     -0.00000
     10       4.6092     -0.00000
     11       5.5006     -0.00000
     12       6.0695     -0.00000
     13       6.6619     -0.00000
     14       7.1706     -0.00000
     15       8.4609     -0.00000
     16       8.8283      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1752      1.00000
      2      -5.2014      1.00000
      3      -3.8169      1.00000
      4      -1.9633      1.00000
      5       0.4434      1.00000
      6       1.9178      1.00000
      7       2.7820      1.00205
      8       3.5260     -0.03341
      9       4.4432     -0.00000
     10       4.6092     -0.00000
     11       5.5006     -0.00000
     12       6.0695     -0.00000
     13       6.6619     -0.00000
     14       7.1706     -0.00000
     15       8.4644     -0.00000
     16       8.8363      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1752      1.00000
      2      -5.2014      1.00000
      3      -3.8169      1.00000
      4      -1.9633      1.00000
      5       0.4434      1.00000
      6       1.9178      1.00000
      7       2.7820      1.00205
      8       3.5260     -0.03341
      9       4.4432     -0.00000
     10       4.6092     -0.00000
     11       5.5006     -0.00000
     12       6.0695     -0.00000
     13       6.6619     -0.00000
     14       7.1706     -0.00000
     15       8.4642     -0.00000
     16       8.8400      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1752      1.00000
      2      -5.2014      1.00000
      3      -3.8169      1.00000
      4      -1.9633      1.00000
      5       0.4434      1.00000
      6       1.9178      1.00000
      7       2.7820      1.00205
      8       3.5260     -0.03341
      9       4.4432     -0.00000
     10       4.6092     -0.00000
     11       5.5006     -0.00000
     12       6.0695     -0.00000
     13       6.6619     -0.00000
     14       7.1706     -0.00000
     15       8.4609     -0.00000
     16       8.8274      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1752      1.00000
      2      -5.2014      1.00000
      3      -3.8169      1.00000
      4      -1.9633      1.00000
      5       0.4434      1.00000
      6       1.9178      1.00000
      7       2.7820      1.00205
      8       3.5260     -0.03341
      9       4.4432     -0.00000
     10       4.6092     -0.00000
     11       5.5006     -0.00000
     12       6.0695     -0.00000
     13       6.6619     -0.00000
     14       7.1706     -0.00000
     15       8.4616     -0.00000
     16       8.9013      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1752      1.00000
      2      -5.2014      1.00000
      3      -3.8169      1.00000
      4      -1.9633      1.00000
      5       0.4434      1.00000
      6       1.9178      1.00000
      7       2.7820      1.00205
      8       3.5260     -0.03341
      9       4.4432     -0.00000
     10       4.6092     -0.00000
     11       5.5006     -0.00000
     12       6.0695     -0.00000
     13       6.6619     -0.00000
     14       7.1706     -0.00000
     15       8.4610     -0.00000
     16       8.8270      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9295      1.00000
      2      -2.9568      1.00000
      3      -1.5932      1.00000
      4      -1.1982      1.00000
      5      -0.3331      1.00000
      6       0.1899      1.00000
      7       1.3130      1.00000
      8       2.8133      1.00378
      9       3.1803      0.79536
     10       4.0864     -0.00000
     11       4.8330     -0.00000
     12       5.6179     -0.00000
     13       5.8974     -0.00000
     14       6.7882     -0.00000
     15       7.9218     -0.00000
     16       8.2834     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9295      1.00000
      2      -2.9568      1.00000
      3      -1.5932      1.00000
      4      -1.1982      1.00000
      5      -0.3331      1.00000
      6       0.1899      1.00000
      7       1.3130      1.00000
      8       2.8133      1.00378
      9       3.1803      0.79537
     10       4.0864     -0.00000
     11       4.8330     -0.00000
     12       5.6179     -0.00000
     13       5.8974     -0.00000
     14       6.7882     -0.00000
     15       7.9218     -0.00000
     16       8.2998     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9295      1.00000
      2      -2.9568      1.00000
      3      -1.5932      1.00000
      4      -1.1982      1.00000
      5      -0.3331      1.00000
      6       0.1899      1.00000
      7       1.3130      1.00000
      8       2.8133      1.00378
      9       3.1803      0.79536
     10       4.0864     -0.00000
     11       4.8330     -0.00000
     12       5.6179     -0.00000
     13       5.8974     -0.00000
     14       6.7882     -0.00000
     15       7.9218     -0.00000
     16       8.2822     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9295      1.00000
      2      -2.9568      1.00000
      3      -1.5932      1.00000
      4      -1.1982      1.00000
      5      -0.3331      1.00000
      6       0.1899      1.00000
      7       1.3130      1.00000
      8       2.8133      1.00378
      9       3.1803      0.79536
     10       4.0864     -0.00000
     11       4.8330     -0.00000
     12       5.6179     -0.00000
     13       5.8974     -0.00000
     14       6.7882     -0.00000
     15       7.9218     -0.00000
     16       8.3821     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9295      1.00000
      2      -2.9568      1.00000
      3      -1.5932      1.00000
      4      -1.1982      1.00000
      5      -0.3331      1.00000
      6       0.1899      1.00000
      7       1.3130      1.00000
      8       2.8133      1.00378
      9       3.1803      0.79535
     10       4.0864     -0.00000
     11       4.8330     -0.00000
     12       5.6179     -0.00000
     13       5.8974     -0.00000
     14       6.7882     -0.00000
     15       7.9218     -0.00000
     16       8.3276     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9295      1.00000
      2      -2.9568      1.00000
      3      -1.5932      1.00000
      4      -1.1982      1.00000
      5      -0.3331      1.00000
      6       0.1899      1.00000
      7       1.3130      1.00000
      8       2.8133      1.00378
      9       3.1803      0.79537
     10       4.0864     -0.00000
     11       4.8330     -0.00000
     12       5.6179     -0.00000
     13       5.8974     -0.00000
     14       6.7882     -0.00000
     15       7.9224     -0.00000
     16       8.3121     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1772      1.00000
      2      -3.2047      1.00000
      3      -1.8292      1.00000
      4      -0.0570      1.00000
      5       1.2157      1.00000
      6       1.2244      1.00000
      7       1.7661      1.00000
      8       2.1795      1.00000
      9       2.9268      1.02092
     10       3.4430     -0.01729
     11       4.2090     -0.00000
     12       5.3062     -0.00000
     13       5.3587     -0.00000
     14       6.0226     -0.00000
     15       7.8725     -0.00000
     16       7.9256     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1772      1.00000
      2      -3.2047      1.00000
      3      -1.8292      1.00000
      4      -0.0570      1.00000
      5       1.2157      1.00000
      6       1.2244      1.00000
      7       1.7661      1.00000
      8       2.1795      1.00000
      9       2.9268      1.02092
     10       3.4430     -0.01729
     11       4.2090     -0.00000
     12       5.3062     -0.00000
     13       5.3587     -0.00000
     14       6.0226     -0.00000
     15       7.8698     -0.00000
     16       7.9248     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1772      1.00000
      2      -3.2047      1.00000
      3      -1.8292      1.00000
      4      -0.0570      1.00000
      5       1.2157      1.00000
      6       1.2244      1.00000
      7       1.7661      1.00000
      8       2.1795      1.00000
      9       2.9268      1.02092
     10       3.4430     -0.01729
     11       4.2090     -0.00000
     12       5.3062     -0.00000
     13       5.3587     -0.00000
     14       6.0226     -0.00000
     15       7.8721     -0.00000
     16       7.9247     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6992      1.00000
      2      -1.6695      1.00000
      3      -0.7550      1.00000
      4      -0.7174      1.00000
      5       0.3724      1.00000
      6       0.7405      1.00000
      7       1.0157      1.00000
      8       1.7809      1.00000
      9       2.3257      1.00000
     10       2.5892      1.00001
     11       3.9138     -0.00002
     12       5.2065     -0.00000
     13       5.4421     -0.00000
     14       5.6121     -0.00000
     15       7.3058     -0.00000
     16       7.6460     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6992      1.00000
      2      -1.6695      1.00000
      3      -0.7550      1.00000
      4      -0.7174      1.00000
      5       0.3724      1.00000
      6       0.7405      1.00000
      7       1.0157      1.00000
      8       1.7809      1.00000
      9       2.3257      1.00000
     10       2.5892      1.00001
     11       3.9138     -0.00002
     12       5.2065     -0.00000
     13       5.4421     -0.00000
     14       5.6121     -0.00000
     15       7.3058     -0.00000
     16       7.6350     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6992      1.00000
      2      -1.6695      1.00000
      3      -0.7550      1.00000
      4      -0.7174      1.00000
      5       0.3724      1.00000
      6       0.7405      1.00000
      7       1.0157      1.00000
      8       1.7809      1.00000
      9       2.3257      1.00000
     10       2.5892      1.00001
     11       3.9138     -0.00002
     12       5.2065     -0.00000
     13       5.4421     -0.00000
     14       5.6121     -0.00000
     15       7.3058     -0.00000
     16       7.6374     -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
  8.063  13.764  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.764  23.489  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.764  23.489   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.276 -62.103  -0.000  -0.078  -0.000   0.000  -0.023   0.000
-62.103  33.170   0.000   0.033   0.000  -0.000   0.014  -0.000
 -0.000   0.000   2.117   0.000   0.000  -0.328  -0.000   0.000
 -0.078   0.033   0.000   1.657   0.000  -0.000  -0.255  -0.000
 -0.000   0.000   0.000   0.000   2.117   0.000  -0.000  -0.328
  0.000  -0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
 -0.023   0.014  -0.000  -0.255  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.328  -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      0.0011: real time      0.0011
    FORHF :  cpu time    198.7094: real time    199.4003
    FORNL :  cpu time      0.2585: real time      0.2604
    FORCOR:  cpu time      1.2527: real time      1.2558
    OFIELD:  cpu time      0.0002: real time      0.0002

 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 -.116E-05 0.184E+03   0.511E-13 0.261E-13 -.183E+03   0.197E-05 0.954E-06 -.123E+01
   -.581E-06 -.198E-05 0.922E+02   0.327E-14 0.491E-14 -.923E+02   0.763E-06 0.277E-05 0.227E+00
   -.720E-06 0.137E-05 -.700E+00   -.153E-12 -.901E-13 0.702E+00   0.280E-05 0.784E-06 0.904E-02
   -.711E-05 -.326E-05 -.935E+02   0.146E-12 0.872E-13 0.935E+02   0.110E-04 0.619E-05 0.625E-01
   0.321E-05 -.238E-05 -.182E+03   -.433E-13 -.247E-13 0.181E+03   -.154E-05 0.339E-05 0.941E+00
 -----------------------------------------------------------------------------------------------
   -.862E-05 -.858E-05 0.547E-02   0.439E-14 0.346E-14 0.568E-13   0.150E-04 0.141E-04 0.142E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000002     -0.000002     -0.091335
      0.00000      0.00000      2.33311        -0.000001     -0.000001      0.112562
      1.42873      0.82488      4.63714         0.000000      0.000001      0.007206
      2.85746      1.64976      6.94293         0.000003      0.000002     -0.003372
      0.00000      0.00000      9.33183        -0.000000     -0.000001     -0.025061
 -----------------------------------------------------------------------------------
    total drift:                                0.000007      0.000006      0.021764


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88831147 eV

  energy  without entropy=      -13.88944649  energy(sigma->0) =      -13.88868981
 
 d Force = 0.1721825E-03[ 0.125E-03, 0.219E-03]  d Energy = 0.1718905E-03 0.292E-06
 d Force =-0.1362180E+01[-0.136E+01,-0.136E+01]  d Ewald  =-0.1362180E+01 0.133E-07


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


    POTLOK:  cpu time      1.2499: real time      1.2531


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.334E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  11.8371
 eigenvalue spectrum of G is 11.8371


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


    WAVPRE:  cpu time      0.0041: real time      0.0463
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0581: real time      0.0583
    POTLOK:  cpu time      1.2528: real time      1.2560
    EDDIAG:  cpu time    253.3930: real time    254.3213
    CHARGE:  cpu time      0.1422: real time      0.1429
 writing wavefunctions
     LOOP+:  cpu time   3257.3231: real time   3269.9319


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


    POTLOK:  cpu time      0.4576: real time      0.4590
    SETDIJ:  cpu time      0.8001: real time      0.8019
    TRIAL :  cpu time    253.2515: real time    254.1856
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1414: real time      0.1421
    --------------------------------------------
      LOOP:  cpu time    254.6549: real time    255.6549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1016016E-02  (-0.7717955E-03)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0009982 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       413.57396948
  -Hartree energ DENC   =      -711.76931601
  -exchange      EXHF   =        33.35270251
  -V(xc)+E(xc)   XCENC  =       -83.52701131
  PAW double counting   =    101647.45060344  -101546.49888627
  entropy T*S    EENTRO =         0.00140844
  eigenvalues    EBANDS =       -35.05212437
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88728888 eV

  energy without entropy =      -13.88869732  energy(sigma->0) =      -13.88775836
  exchange ACFDT corr.  =        -0.00220822  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.7973: real time      0.7989
    TRIAL :  cpu time    253.6313: real time    254.5823
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1415: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time    255.0298: real time    255.9844

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3186292E-03  (-0.6774154E-03)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0009924 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       413.57396948
  -Hartree energ DENC   =      -712.00674276
  -exchange      EXHF   =        33.35416914
  -V(xc)+E(xc)   XCENC  =       -83.52651307
  PAW double counting   =    101651.30465799  -101550.35296401
  entropy T*S    EENTRO =         0.00142621
  eigenvalues    EBANDS =       -34.81697696
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88760750 eV

  energy without entropy =      -13.88903372  energy(sigma->0) =      -13.88808291
  exchange ACFDT corr.  =        -0.00219331  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4567: real time      0.4581
    SETDIJ:  cpu time      0.7981: real time      0.7998
    TRIAL :  cpu time    253.9434: real time    254.8843
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1426: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time    255.3433: real time    256.2880

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4006618E-03  (-0.2356336E-03)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0009849 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       413.57396948
  -Hartree energ DENC   =      -712.15351410
  -exchange      EXHF   =        33.35551618
  -V(xc)+E(xc)   XCENC  =       -83.52606870
  PAW double counting   =    101655.51762608  -101554.56596475
  entropy T*S    EENTRO =         0.00141028
  eigenvalues    EBANDS =       -34.67238282
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88800817 eV

  energy without entropy =      -13.88941844  energy(sigma->0) =      -13.88847826
  exchange ACFDT corr.  =        -0.00217927  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4565: real time      0.4579
    SETDIJ:  cpu time      0.7981: real time      0.7998
    TRIAL :  cpu time    252.7450: real time    253.6738
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1431: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time    254.1454: real time    255.0780

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1916065E-03  (-0.1734901E-03)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0009781 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       413.57396948
  -Hartree energ DENC   =      -712.12114226
  -exchange      EXHF   =        33.35601426
  -V(xc)+E(xc)   XCENC  =       -83.52591298
  PAW double counting   =    101659.64343308  -101558.69175068
  entropy T*S    EENTRO =         0.00139286
  eigenvalues    EBANDS =       -34.70560519
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88819977 eV

  energy without entropy =      -13.88959263  energy(sigma->0) =      -13.88866406
  exchange ACFDT corr.  =        -0.00218789  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4584
    SETDIJ:  cpu time      0.7973: real time      0.7990
    TRIAL :  cpu time    253.3239: real time    254.2796
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1436: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time    254.7243: real time    255.6839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9976216E-04  (-0.1270944E-03)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0009721 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       413.57396948
  -Hartree energ DENC   =      -712.06514512
  -exchange      EXHF   =        33.35607510
  -V(xc)+E(xc)   XCENC  =       -83.52590161
  PAW double counting   =    101662.62156114  -101561.66982944
  entropy T*S    EENTRO =         0.00139724
  eigenvalues    EBANDS =       -34.76180619
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88829953 eV

  energy without entropy =      -13.88969678  energy(sigma->0) =      -13.88876528
  exchange ACFDT corr.  =        -0.00219811  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4585
    SETDIJ:  cpu time      0.7979: real time      0.7995
    TRIAL :  cpu time    252.6525: real time    253.6203
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1433: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time    254.0534: real time    255.0250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8334795E-04  (-0.5248002E-04)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0009671 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       413.57396948
  -Hartree energ DENC   =      -712.07599699
  -exchange      EXHF   =        33.35609744
  -V(xc)+E(xc)   XCENC  =       -83.52590320
  PAW double counting   =    101664.95191991  -101564.00017137
  entropy T*S    EENTRO =         0.00140210
  eigenvalues    EBANDS =       -34.75107965
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88838288 eV

  energy without entropy =      -13.88978499  energy(sigma->0) =      -13.88885025
  exchange ACFDT corr.  =        -0.00219455  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4560: real time      0.4575
    SETDIJ:  cpu time      0.7994: real time      0.8010
    TRIAL :  cpu time    253.0850: real time    254.0587
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1425: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time    254.4856: real time    255.4630

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4345153E-04  (-0.3622357E-04)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0009628 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       413.57396948
  -Hartree energ DENC   =      -712.09597382
  -exchange      EXHF   =        33.35603244
  -V(xc)+E(xc)   XCENC  =       -83.52592652
  PAW double counting   =    101667.14879299  -101566.19701441
  entropy T*S    EENTRO =         0.00140056
  eigenvalues    EBANDS =       -34.73109284
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88842633 eV

  energy without entropy =      -13.88982689  energy(sigma->0) =      -13.88889319
  exchange ACFDT corr.  =        -0.00219081  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4585
    SETDIJ:  cpu time      0.7999: real time      0.8015
    TRIAL :  cpu time    252.6725: real time    253.6399
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1426: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time    254.0746: real time    255.0458

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2526402E-04  (-0.2744041E-04)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0009596 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       413.57396948
  -Hartree energ DENC   =      -712.08531373
  -exchange      EXHF   =        33.35589909
  -V(xc)+E(xc)   XCENC  =       -83.52597068
  PAW double counting   =    101669.03451289  -101568.08274785
  entropy T*S    EENTRO =         0.00139870
  eigenvalues    EBANDS =       -34.74158559
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88845160 eV

  energy without entropy =      -13.88985030  energy(sigma->0) =      -13.88891783
  exchange ACFDT corr.  =        -0.00219124  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4563: real time      0.4577
    SETDIJ:  cpu time      0.7996: real time      0.8012
    TRIAL :  cpu time    253.2800: real time    254.2502
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1428: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time    254.6814: real time    255.6554

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2008225E-04  (-0.1429442E-04)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0009570 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       413.57396948
  -Hartree energ DENC   =      -712.06472849
  -exchange      EXHF   =        33.35581183
  -V(xc)+E(xc)   XCENC  =       -83.52600259
  PAW double counting   =    101670.33179036  -101569.38001303
  entropy T*S    EENTRO =         0.00139735
  eigenvalues    EBANDS =       -34.76208220
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88847168 eV

  energy without entropy =      -13.88986903  energy(sigma->0) =      -13.88893747
  exchange ACFDT corr.  =        -0.00219179  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4568: real time      0.4583
    SETDIJ:  cpu time      0.7974: real time      0.7990
    TRIAL :  cpu time    253.2208: real time    254.1884
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1431: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time    254.6207: real time    255.5919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1250987E-04  (-0.1014167E-04)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0009542 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       413.57396948
  -Hartree energ DENC   =      -712.05786030
  -exchange      EXHF   =        33.35580811
  -V(xc)+E(xc)   XCENC  =       -83.52600646
  PAW double counting   =    101671.86199932  -101570.91016864
  entropy T*S    EENTRO =         0.00139818
  eigenvalues    EBANDS =       -34.76900729
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88848419 eV

  energy without entropy =      -13.88988237  energy(sigma->0) =      -13.88895025
  exchange ACFDT corr.  =        -0.00219189  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4583
    SETDIJ:  cpu time      0.7970: real time      0.7987
    TRIAL :  cpu time    254.5093: real time    255.4882
    CORREC:  cpu time      0.0021: real time      0.0021
    EDDIAG:  cpu time    253.9897: real time    254.9738
    CHARGE:  cpu time      0.1428: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time    509.8984: real time    511.8650

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8120365E-05  (-0.6976821E-05)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0009513 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       413.57396948
  -Hartree energ DENC   =      -712.06701061
  -exchange      EXHF   =        33.35593020
  -V(xc)+E(xc)   XCENC  =       -83.52598860
  PAW double counting   =    101674.34766283  -101573.39580305
  entropy T*S    EENTRO =         0.00139999
  eigenvalues    EBANDS =       -34.75997293
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88849231 eV

  energy without entropy =      -13.88989230  energy(sigma->0) =      -13.88895897
  exchange ACFDT corr.  =        -0.00219052  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8467


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8022       2 -69.6989       3 -69.7552       4 -69.7069       5 -69.8272
 
 
 
 E-fermi :   3.2526     XC(G=0):  -5.1095     alpha+bet : -8.9779

 Fermi energy:         3.2525948919

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8987      1.00000
      2      -9.9351      1.00000
      3      -8.5688      1.00000
      4      -6.7109      1.00000
      5      -4.2368      1.00000
      6      -1.5028      1.00000
      7       1.7805      1.00000
      8       4.6822     -0.00000
      9       5.3624     -0.00000
     10       7.9141     -0.00000
     11       8.0124     -0.00000
     12      11.8894      0.00000
     13      12.2129      0.00000
     14      16.0452      0.00000
     15      16.0518      0.00000
     16      16.0637      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6511      1.00000
      2      -9.6868      1.00000
      3      -8.3193      1.00000
      4      -6.4595      1.00000
      5      -3.9801      1.00000
      6      -1.2520      1.00000
      7       2.0348      1.00000
      8       4.9001     -0.00000
      9       5.5701     -0.00000
     10       8.1134     -0.00000
     11       8.2079     -0.00000
     12      12.0246      0.00000
     13      12.3089      0.00000
     14      12.8180      0.00000
     15      13.6065      0.00000
     16      14.1623      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6511      1.00000
      2      -9.6868      1.00000
      3      -8.3193      1.00000
      4      -6.4595      1.00000
      5      -3.9801      1.00000
      6      -1.2520      1.00000
      7       2.0348      1.00000
      8       4.9001     -0.00000
      9       5.5701     -0.00000
     10       8.1134     -0.00000
     11       8.2079     -0.00000
     12      12.0246      0.00000
     13      12.3089      0.00000
     14      12.8180      0.00000
     15      13.6065      0.00000
     16      14.1641      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6511      1.00000
      2      -9.6868      1.00000
      3      -8.3193      1.00000
      4      -6.4595      1.00000
      5      -3.9801      1.00000
      6      -1.2520      1.00000
      7       2.0348      1.00000
      8       4.9001     -0.00000
      9       5.5701     -0.00000
     10       8.1134     -0.00000
     11       8.2079     -0.00000
     12      12.0246      0.00000
     13      12.3089      0.00000
     14      12.8180      0.00000
     15      13.6065      0.00000
     16      14.2322      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9080      1.00000
      2      -8.9416      1.00000
      3      -7.5703      1.00000
      4      -5.7059      1.00000
      5      -3.2129      1.00000
      6      -0.5031      1.00000
      7       2.7698      1.00167
      8       5.5243     -0.00000
      9       6.1837     -0.00000
     10       8.3823     -0.00000
     11       8.7510      0.00000
     12       9.2764      0.00000
     13       9.7325      0.00000
     14      10.8121      0.00000
     15      12.2775      0.00000
     16      12.6268      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9080      1.00000
      2      -8.9416      1.00000
      3      -7.5703      1.00000
      4      -5.7059      1.00000
      5      -3.2129      1.00000
      6      -0.5031      1.00000
      7       2.7698      1.00167
      8       5.5243     -0.00000
      9       6.1837     -0.00000
     10       8.3823     -0.00000
     11       8.7510      0.00000
     12       9.2764      0.00000
     13       9.7325      0.00000
     14      10.8121      0.00000
     15      12.2940      0.00000
     16      12.6270      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9080      1.00000
      2      -8.9416      1.00000
      3      -7.5703      1.00000
      4      -5.7059      1.00000
      5      -3.2129      1.00000
      6      -0.5031      1.00000
      7       2.7698      1.00167
      8       5.5243     -0.00000
      9       6.1837     -0.00000
     10       8.3823     -0.00000
     11       8.7510      0.00000
     12       9.2764      0.00000
     13       9.7325      0.00000
     14      10.8121      0.00000
     15      12.2773      0.00000
     16      12.6268      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6687      1.00000
      2      -7.6984      1.00000
      3      -6.3208      1.00000
      4      -4.4515      1.00000
      5      -1.9471      1.00000
      6       0.7190      1.00000
      7       3.7664     -0.00085
      8       5.0128     -0.00000
      9       5.9740     -0.00000
     10       6.7218     -0.00000
     11       7.1843     -0.00000
     12       7.3369     -0.00000
     13       8.8025      0.00000
     14       9.7253      0.00000
     15       9.9726      0.00000
     16      10.8846      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6687      1.00000
      2      -7.6984      1.00000
      3      -6.3208      1.00000
      4      -4.4515      1.00000
      5      -1.9471      1.00000
      6       0.7190      1.00000
      7       3.7664     -0.00085
      8       5.0128     -0.00000
      9       5.9740     -0.00000
     10       6.7218     -0.00000
     11       7.1843     -0.00000
     12       7.3369     -0.00000
     13       8.8025      0.00000
     14       9.7253      0.00000
     15       9.9726      0.00000
     16      10.8799      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6687      1.00000
      2      -7.6984      1.00000
      3      -6.3208      1.00000
      4      -4.4515      1.00000
      5      -1.9471      1.00000
      6       0.7190      1.00000
      7       3.7664     -0.00085
      8       5.0128     -0.00000
      9       5.9740     -0.00000
     10       6.7218     -0.00000
     11       7.1843     -0.00000
     12       7.3369     -0.00000
     13       8.8025      0.00000
     14       9.7253      0.00000
     15       9.9726      0.00000
     16      10.8799      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9304      1.00000
      2      -5.9539      1.00000
      3      -4.5697      1.00000
      4      -2.7062      1.00000
      5      -0.2673      1.00000
      6       1.1832      1.00000
      7       2.1014      1.00000
      8       2.8699      1.01048
      9       3.7790     -0.00063
     10       5.4679     -0.00000
     11       5.7324     -0.00000
     12       7.7357     -0.00000
     13       8.2116     -0.00000
     14       8.6877     -0.00000
     15       9.9687      0.00000
     16      10.8509      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9304      1.00000
      2      -5.9539      1.00000
      3      -4.5697      1.00000
      4      -2.7062      1.00000
      5      -0.2673      1.00000
      6       1.1832      1.00000
      7       2.1014      1.00000
      8       2.8699      1.01048
      9       3.7790     -0.00063
     10       5.4679     -0.00000
     11       5.7324     -0.00000
     12       7.7357     -0.00000
     13       8.2116     -0.00000
     14       8.6877     -0.00000
     15       9.9687      0.00000
     16      10.9122      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9304      1.00000
      2      -5.9539      1.00000
      3      -4.5697      1.00000
      4      -2.7062      1.00000
      5      -0.2673      1.00000
      6       1.1832      1.00000
      7       2.1014      1.00000
      8       2.8699      1.01048
      9       3.7790     -0.00063
     10       5.4679     -0.00000
     11       5.7324     -0.00000
     12       7.7357     -0.00000
     13       8.2116     -0.00000
     14       8.6877     -0.00000
     15       9.9687      0.00000
     16      10.8522      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6894      1.00000
      2      -3.7086      1.00000
      3      -2.3380      1.00000
      4      -1.9582      1.00000
      5      -1.0697      1.00000
      6      -0.5295      1.00000
      7       0.5843      1.00000
      8       2.1896      1.00000
      9       2.5941      1.00002
     10       4.6664     -0.00000
     11       4.8866     -0.00000
     12       7.1654     -0.00000
     13       7.6590     -0.00000
     14       9.7997      0.00000
     15       9.9920      0.00000
     16      10.4998      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6894      1.00000
      2      -3.7086      1.00000
      3      -2.3380      1.00000
      4      -1.9582      1.00000
      5      -1.0697      1.00000
      6      -0.5295      1.00000
      7       0.5843      1.00000
      8       2.1896      1.00000
      9       2.5941      1.00002
     10       4.6664     -0.00000
     11       4.8866     -0.00000
     12       7.1654     -0.00000
     13       7.6590     -0.00000
     14       9.7997      0.00000
     15       9.9922      0.00000
     16      10.5130      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6894      1.00000
      2      -3.7086      1.00000
      3      -2.3380      1.00000
      4      -1.9582      1.00000
      5      -1.0697      1.00000
      6      -0.5295      1.00000
      7       0.5843      1.00000
      8       2.1896      1.00000
      9       2.5941      1.00002
     10       4.6664     -0.00000
     11       4.8866     -0.00000
     12       7.1654     -0.00000
     13       7.6590     -0.00000
     14       9.7997      0.00000
     15       9.9917      0.00000
     16      10.5118      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1557      1.00000
      2      -9.1901      1.00000
      3      -7.8200      1.00000
      4      -5.9571      1.00000
      5      -3.4681      1.00000
      6      -0.7519      1.00000
      7       2.5303      1.00000
      8       5.3251     -0.00000
      9       5.9820     -0.00000
     10       8.4919     -0.00000
     11       8.5607     -0.00000
     12      10.9677      0.00000
     13      11.0074      0.00000
     14      11.5378      0.00000
     15      11.6958      0.00000
     16      12.5904      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1557      1.00000
      2      -9.1901      1.00000
      3      -7.8200      1.00000
      4      -5.9571      1.00000
      5      -3.4681      1.00000
      6      -0.7519      1.00000
      7       2.5303      1.00000
      8       5.3251     -0.00000
      9       5.9820     -0.00000
     10       8.4919     -0.00000
     11       8.5607     -0.00000
     12      10.9677      0.00000
     13      11.0074      0.00000
     14      11.5378      0.00000
     15      11.6959      0.00000
     16      12.5525      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1557      1.00000
      2      -9.1901      1.00000
      3      -7.8200      1.00000
      4      -5.9571      1.00000
      5      -3.4681      1.00000
      6      -0.7519      1.00000
      7       2.5303      1.00000
      8       5.3251     -0.00000
      9       5.9820     -0.00000
     10       8.4919     -0.00000
     11       8.5607     -0.00000
     12      10.9677      0.00000
     13      11.0074      0.00000
     14      11.5378      0.00000
     15      11.6962      0.00000
     16      12.5743      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1645      1.00000
      2      -8.1960      1.00000
      3      -6.8208      1.00000
      4      -4.9531      1.00000
      5      -2.4510      1.00000
      6       0.2377      1.00000
      7       3.4549     -0.02613
      8       6.0094     -0.00000
      9       6.7269     -0.00000
     10       7.2816     -0.00000
     11       7.9233     -0.00000
     12       8.9586      0.00000
     13       9.1662      0.00000
     14       9.5962      0.00000
     15       9.8087      0.00000
     16      10.2587      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1645      1.00000
      2      -8.1960      1.00000
      3      -6.8208      1.00000
      4      -4.9531      1.00000
      5      -2.4510      1.00000
      6       0.2377      1.00000
      7       3.4549     -0.02613
      8       6.0094     -0.00000
      9       6.7269     -0.00000
     10       7.2816     -0.00000
     11       7.9233     -0.00000
     12       8.9586      0.00000
     13       9.1662      0.00000
     14       9.5962      0.00000
     15       9.8087      0.00000
     16      10.2587      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1645      1.00000
      2      -8.1960      1.00000
      3      -6.8208      1.00000
      4      -4.9531      1.00000
      5      -2.4510      1.00000
      6       0.2377      1.00000
      7       3.4549     -0.02613
      8       6.0094     -0.00000
      9       6.7269     -0.00000
     10       7.2816     -0.00000
     11       7.9233     -0.00000
     12       8.9586      0.00000
     13       9.1662      0.00000
     14       9.5962      0.00000
     15       9.8087      0.00000
     16      10.2587      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1645      1.00000
      2      -8.1960      1.00000
      3      -6.8208      1.00000
      4      -4.9531      1.00000
      5      -2.4510      1.00000
      6       0.2377      1.00000
      7       3.4549     -0.02613
      8       6.0094     -0.00000
      9       6.7269     -0.00000
     10       7.2816     -0.00000
     11       7.9233     -0.00000
     12       8.9586      0.00000
     13       9.1662      0.00000
     14       9.5962      0.00000
     15       9.8087      0.00000
     16      10.2587      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1645      1.00000
      2      -8.1960      1.00000
      3      -6.8208      1.00000
      4      -4.9531      1.00000
      5      -2.4510      1.00000
      6       0.2377      1.00000
      7       3.4549     -0.02613
      8       6.0094     -0.00000
      9       6.7269     -0.00000
     10       7.2816     -0.00000
     11       7.9233     -0.00000
     12       8.9586      0.00000
     13       9.1662      0.00000
     14       9.5962      0.00000
     15       9.8087      0.00000
     16      10.2588      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1645      1.00000
      2      -8.1960      1.00000
      3      -6.8208      1.00000
      4      -4.9531      1.00000
      5      -2.4510      1.00000
      6       0.2377      1.00000
      7       3.4549     -0.02613
      8       6.0094     -0.00000
      9       6.7269     -0.00000
     10       7.2816     -0.00000
     11       7.9233     -0.00000
     12       8.9586      0.00000
     13       9.1662      0.00000
     14       9.5962      0.00000
     15       9.8087      0.00000
     16      10.2587      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6757      1.00000
      2      -6.7022      1.00000
      3      -5.3201      1.00000
      4      -3.4514      1.00000
      5      -0.9562      1.00000
      6       1.6248      1.00000
      7       3.1719      0.81108
      8       4.2266     -0.00000
      9       5.1509     -0.00000
     10       5.6123     -0.00000
     11       7.1624     -0.00000
     12       7.5069     -0.00000
     13       8.0449     -0.00000
     14       8.4902     -0.00000
     15       9.0374      0.00000
     16       9.6511      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6757      1.00000
      2      -6.7022      1.00000
      3      -5.3201      1.00000
      4      -3.4514      1.00000
      5      -0.9562      1.00000
      6       1.6248      1.00000
      7       3.1719      0.81107
      8       4.2266     -0.00000
      9       5.1509     -0.00000
     10       5.6123     -0.00000
     11       7.1624     -0.00000
     12       7.5069     -0.00000
     13       8.0449     -0.00000
     14       8.4902     -0.00000
     15       9.0374      0.00000
     16       9.6511      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6757      1.00000
      2      -6.7022      1.00000
      3      -5.3201      1.00000
      4      -3.4514      1.00000
      5      -0.9562      1.00000
      6       1.6248      1.00000
      7       3.1719      0.81108
      8       4.2266     -0.00000
      9       5.1509     -0.00000
     10       5.6123     -0.00000
     11       7.1624     -0.00000
     12       7.5069     -0.00000
     13       8.0449     -0.00000
     14       8.4902     -0.00000
     15       9.0374      0.00000
     16       9.6511      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6757      1.00000
      2      -6.7022      1.00000
      3      -5.3201      1.00000
      4      -3.4514      1.00000
      5      -0.9562      1.00000
      6       1.6248      1.00000
      7       3.1719      0.81108
      8       4.2266     -0.00000
      9       5.1509     -0.00000
     10       5.6123     -0.00000
     11       7.1624     -0.00000
     12       7.5069     -0.00000
     13       8.0449     -0.00000
     14       8.4902     -0.00000
     15       9.0374      0.00000
     16       9.6511      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6757      1.00000
      2      -6.7022      1.00000
      3      -5.3201      1.00000
      4      -3.4514      1.00000
      5      -0.9562      1.00000
      6       1.6248      1.00000
      7       3.1719      0.81108
      8       4.2266     -0.00000
      9       5.1509     -0.00000
     10       5.6123     -0.00000
     11       7.1624     -0.00000
     12       7.5069     -0.00000
     13       8.0449     -0.00000
     14       8.4902     -0.00000
     15       9.0374      0.00000
     16       9.6511      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6757      1.00000
      2      -6.7022      1.00000
      3      -5.3201      1.00000
      4      -3.4514      1.00000
      5      -0.9562      1.00000
      6       1.6248      1.00000
      7       3.1719      0.81107
      8       4.2266     -0.00000
      9       5.1509     -0.00000
     10       5.6123     -0.00000
     11       7.1624     -0.00000
     12       7.5069     -0.00000
     13       8.0449     -0.00000
     14       8.4902     -0.00000
     15       9.0374      0.00000
     16       9.6511      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6852      1.00000
      2      -4.7059      1.00000
      3      -3.3219      1.00000
      4      -1.4903      1.00000
      5      -0.2651      1.00000
      6       0.4774      1.00000
      7       1.3415      1.00000
      8       2.4207      1.00000
      9       3.7939     -0.00044
     10       4.0955     -0.00000
     11       6.2608     -0.00000
     12       6.7288     -0.00000
     13       7.7081     -0.00000
     14       8.4589     -0.00000
     15       8.9454      0.00000
     16       9.5380      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6852      1.00000
      2      -4.7059      1.00000
      3      -3.3219      1.00000
      4      -1.4903      1.00000
      5      -0.2651      1.00000
      6       0.4774      1.00000
      7       1.3415      1.00000
      8       2.4207      1.00000
      9       3.7939     -0.00044
     10       4.0955     -0.00000
     11       6.2608     -0.00000
     12       6.7288     -0.00000
     13       7.7081     -0.00000
     14       8.4588     -0.00000
     15       8.9480      0.00000
     16       9.6639      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6852      1.00000
      2      -4.7059      1.00000
      3      -3.3219      1.00000
      4      -1.4903      1.00000
      5      -0.2651      1.00000
      6       0.4774      1.00000
      7       1.3415      1.00000
      8       2.4207      1.00000
      9       3.7939     -0.00044
     10       4.0955     -0.00000
     11       6.2608     -0.00000
     12       6.7288     -0.00000
     13       7.7081     -0.00000
     14       8.4588     -0.00000
     15       8.9454      0.00000
     16       9.4019      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6852      1.00000
      2      -4.7059      1.00000
      3      -3.3219      1.00000
      4      -1.4903      1.00000
      5      -0.2651      1.00000
      6       0.4774      1.00000
      7       1.3415      1.00000
      8       2.4207      1.00000
      9       3.7939     -0.00044
     10       4.0955     -0.00000
     11       6.2608     -0.00000
     12       6.7288     -0.00000
     13       7.7081     -0.00000
     14       8.4588     -0.00000
     15       8.9454      0.00000
     16       9.4072      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6852      1.00000
      2      -4.7059      1.00000
      3      -3.3219      1.00000
      4      -1.4903      1.00000
      5      -0.2651      1.00000
      6       0.4774      1.00000
      7       1.3415      1.00000
      8       2.4207      1.00000
      9       3.7939     -0.00044
     10       4.0955     -0.00000
     11       6.2608     -0.00000
     12       6.7288     -0.00000
     13       7.7081     -0.00000
     14       8.4588     -0.00000
     15       8.9454      0.00000
     16       9.4019      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6852      1.00000
      2      -4.7059      1.00000
      3      -3.3219      1.00000
      4      -1.4903      1.00000
      5      -0.2651      1.00000
      6       0.4774      1.00000
      7       1.3415      1.00000
      8       2.4207      1.00000
      9       3.7939     -0.00044
     10       4.0955     -0.00000
     11       6.2608     -0.00000
     12       6.7288     -0.00000
     13       7.7081     -0.00000
     14       8.4588     -0.00000
     15       8.9454      0.00000
     16       9.4014      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.2072      1.00000
      2      -3.1808      1.00000
      3      -2.2234      1.00000
      4      -2.2202      1.00000
      5      -1.0807      1.00000
      6      -0.6866      1.00000
      7       0.8239      1.00000
      8       1.5857      1.00000
      9       3.5990     -0.01719
     10       3.7537     -0.00114
     11       5.8294     -0.00000
     12       6.2231     -0.00000
     13       7.3697     -0.00000
     14       8.1844     -0.00000
     15       9.0308      0.00000
     16       9.3104      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2072      1.00000
      2      -3.1808      1.00000
      3      -2.2234      1.00000
      4      -2.2202      1.00000
      5      -1.0807      1.00000
      6      -0.6866      1.00000
      7       0.8239      1.00000
      8       1.5857      1.00000
      9       3.5990     -0.01719
     10       3.7537     -0.00114
     11       5.8294     -0.00000
     12       6.2231     -0.00000
     13       7.3697     -0.00000
     14       8.1844     -0.00000
     15       9.0308      0.00000
     16       9.3078      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2072      1.00000
      2      -3.1808      1.00000
      3      -2.2234      1.00000
      4      -2.2202      1.00000
      5      -1.0807      1.00000
      6      -0.6866      1.00000
      7       0.8239      1.00000
      8       1.5857      1.00000
      9       3.5990     -0.01719
     10       3.7537     -0.00114
     11       5.8294     -0.00000
     12       6.2231     -0.00000
     13       7.3697     -0.00000
     14       8.1844     -0.00000
     15       9.0308      0.00000
     16       9.3088      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9238      1.00000
      2      -6.9515      1.00000
      3      -5.5704      1.00000
      4      -3.7012      1.00000
      5      -1.1991      1.00000
      6       1.4363      1.00000
      7       4.3383     -0.00000
      8       5.4540     -0.00000
      9       5.8543     -0.00000
     10       6.4940     -0.00000
     11       6.8056     -0.00000
     12       7.3081     -0.00000
     13       7.7855     -0.00000
     14       7.8952     -0.00000
     15       8.0224     -0.00000
     16       9.4123      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9238      1.00000
      2      -6.9515      1.00000
      3      -5.5704      1.00000
      4      -3.7012      1.00000
      5      -1.1991      1.00000
      6       1.4363      1.00000
      7       4.3383     -0.00000
      8       5.4540     -0.00000
      9       5.8543     -0.00000
     10       6.4940     -0.00000
     11       6.8056     -0.00000
     12       7.3081     -0.00000
     13       7.7855     -0.00000
     14       7.8952     -0.00000
     15       8.0224     -0.00000
     16       9.4213      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9238      1.00000
      2      -6.9515      1.00000
      3      -5.5704      1.00000
      4      -3.7012      1.00000
      5      -1.1991      1.00000
      6       1.4363      1.00000
      7       4.3383     -0.00000
      8       5.4540     -0.00000
      9       5.8543     -0.00000
     10       6.4940     -0.00000
     11       6.8056     -0.00000
     12       7.3081     -0.00000
     13       7.7855     -0.00000
     14       7.8952     -0.00000
     15       8.0224     -0.00000
     16       9.4136      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1822      1.00000
      2      -5.2053      1.00000
      3      -3.8194      1.00000
      4      -1.9650      1.00000
      5       0.4467      1.00000
      6       1.9111      1.00000
      7       2.7790      1.00205
      8       3.5243     -0.03317
      9       4.4409     -0.00000
     10       4.6032     -0.00000
     11       5.4972     -0.00000
     12       6.0679     -0.00000
     13       6.6669     -0.00000
     14       7.1702     -0.00000
     15       8.4636     -0.00000
     16       8.8335      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1822      1.00000
      2      -5.2053      1.00000
      3      -3.8194      1.00000
      4      -1.9650      1.00000
      5       0.4467      1.00000
      6       1.9111      1.00000
      7       2.7790      1.00205
      8       3.5243     -0.03316
      9       4.4409     -0.00000
     10       4.6032     -0.00000
     11       5.4972     -0.00000
     12       6.0679     -0.00000
     13       6.6669     -0.00000
     14       7.1702     -0.00000
     15       8.4631     -0.00000
     16       8.8331      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1822      1.00000
      2      -5.2053      1.00000
      3      -3.8194      1.00000
      4      -1.9650      1.00000
      5       0.4467      1.00000
      6       1.9111      1.00000
      7       2.7790      1.00205
      8       3.5243     -0.03316
      9       4.4409     -0.00000
     10       4.6032     -0.00000
     11       5.4972     -0.00000
     12       6.0679     -0.00000
     13       6.6669     -0.00000
     14       7.1702     -0.00000
     15       8.4626     -0.00000
     16       8.8285      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1822      1.00000
      2      -5.2053      1.00000
      3      -3.8194      1.00000
      4      -1.9650      1.00000
      5       0.4467      1.00000
      6       1.9111      1.00000
      7       2.7790      1.00205
      8       3.5243     -0.03316
      9       4.4409     -0.00000
     10       4.6032     -0.00000
     11       5.4972     -0.00000
     12       6.0679     -0.00000
     13       6.6669     -0.00000
     14       7.1702     -0.00000
     15       8.4622     -0.00000
     16       8.8295      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1822      1.00000
      2      -5.2053      1.00000
      3      -3.8194      1.00000
      4      -1.9650      1.00000
      5       0.4467      1.00000
      6       1.9111      1.00000
      7       2.7790      1.00205
      8       3.5243     -0.03316
      9       4.4409     -0.00000
     10       4.6032     -0.00000
     11       5.4972     -0.00000
     12       6.0679     -0.00000
     13       6.6669     -0.00000
     14       7.1702     -0.00000
     15       8.4626     -0.00000
     16       8.8360      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1822      1.00000
      2      -5.2053      1.00000
      3      -3.8194      1.00000
      4      -1.9650      1.00000
      5       0.4467      1.00000
      6       1.9111      1.00000
      7       2.7790      1.00205
      8       3.5243     -0.03316
      9       4.4409     -0.00000
     10       4.6032     -0.00000
     11       5.4972     -0.00000
     12       6.0679     -0.00000
     13       6.6669     -0.00000
     14       7.1702     -0.00000
     15       8.4774     -0.00000
     16       8.8529      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9368      1.00000
      2      -2.9607      1.00000
      3      -1.5959      1.00000
      4      -1.2057      1.00000
      5      -0.3370      1.00000
      6       0.1877      1.00000
      7       1.3108      1.00000
      8       2.8146      1.00413
      9       3.1801      0.78595
     10       4.0805     -0.00000
     11       4.8324     -0.00000
     12       5.6185     -0.00000
     13       5.8977     -0.00000
     14       6.7872     -0.00000
     15       7.9229     -0.00000
     16       8.2817     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9368      1.00000
      2      -2.9607      1.00000
      3      -1.5959      1.00000
      4      -1.2057      1.00000
      5      -0.3370      1.00000
      6       0.1877      1.00000
      7       1.3108      1.00000
      8       2.8146      1.00413
      9       3.1801      0.78596
     10       4.0805     -0.00000
     11       4.8324     -0.00000
     12       5.6185     -0.00000
     13       5.8977     -0.00000
     14       6.7872     -0.00000
     15       7.9228     -0.00000
     16       8.3262     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9368      1.00000
      2      -2.9607      1.00000
      3      -1.5959      1.00000
      4      -1.2057      1.00000
      5      -0.3370      1.00000
      6       0.1877      1.00000
      7       1.3108      1.00000
      8       2.8146      1.00413
      9       3.1801      0.78597
     10       4.0805     -0.00000
     11       4.8324     -0.00000
     12       5.6185     -0.00000
     13       5.8977     -0.00000
     14       6.7872     -0.00000
     15       7.9228     -0.00000
     16       8.3577     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9368      1.00000
      2      -2.9608      1.00000
      3      -1.5959      1.00000
      4      -1.2057      1.00000
      5      -0.3370      1.00000
      6       0.1877      1.00000
      7       1.3108      1.00000
      8       2.8146      1.00413
      9       3.1801      0.78595
     10       4.0805     -0.00000
     11       4.8324     -0.00000
     12       5.6185     -0.00000
     13       5.8977     -0.00000
     14       6.7872     -0.00000
     15       7.9228     -0.00000
     16       8.2990     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9368      1.00000
      2      -2.9607      1.00000
      3      -1.5959      1.00000
      4      -1.2057      1.00000
      5      -0.3370      1.00000
      6       0.1877      1.00000
      7       1.3108      1.00000
      8       2.8146      1.00413
      9       3.1801      0.78597
     10       4.0805     -0.00000
     11       4.8324     -0.00000
     12       5.6185     -0.00000
     13       5.8977     -0.00000
     14       6.7872     -0.00000
     15       7.9229     -0.00000
     16       8.2791     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9368      1.00000
      2      -2.9607      1.00000
      3      -1.5959      1.00000
      4      -1.2057      1.00000
      5      -0.3370      1.00000
      6       0.1877      1.00000
      7       1.3108      1.00000
      8       2.8146      1.00413
      9       3.1801      0.78596
     10       4.0805     -0.00000
     11       4.8324     -0.00000
     12       5.6185     -0.00000
     13       5.8977     -0.00000
     14       6.7872     -0.00000
     15       7.9229     -0.00000
     16       8.3794     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1843      1.00000
      2      -3.2086      1.00000
      3      -1.8318      1.00000
      4      -0.0589      1.00000
      5       1.2090      1.00000
      6       1.2171      1.00000
      7       1.7648      1.00000
      8       2.1754      1.00000
      9       2.9255      1.02147
     10       3.4404     -0.01747
     11       4.2088     -0.00000
     12       5.3070     -0.00000
     13       5.3572     -0.00000
     14       6.0220     -0.00000
     15       7.8765     -0.00000
     16       7.9284     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1843      1.00000
      2      -3.2086      1.00000
      3      -1.8318      1.00000
      4      -0.0589      1.00000
      5       1.2090      1.00000
      6       1.2171      1.00000
      7       1.7648      1.00000
      8       2.1754      1.00000
      9       2.9255      1.02147
     10       3.4405     -0.01747
     11       4.2088     -0.00000
     12       5.3070     -0.00000
     13       5.3572     -0.00000
     14       6.0220     -0.00000
     15       7.8760     -0.00000
     16       7.9279     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1843      1.00000
      2      -3.2086      1.00000
      3      -1.8318      1.00000
      4      -0.0589      1.00000
      5       1.2090      1.00000
      6       1.2171      1.00000
      7       1.7648      1.00000
      8       2.1754      1.00000
      9       2.9255      1.02147
     10       3.4405     -0.01747
     11       4.2088     -0.00000
     12       5.3070     -0.00000
     13       5.3572     -0.00000
     14       6.0220     -0.00000
     15       7.8776     -0.00000
     16       7.9279     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.7064      1.00000
      2      -1.6768      1.00000
      3      -0.7593      1.00000
      4      -0.7212      1.00000
      5       0.3696      1.00000
      6       0.7377      1.00000
      7       1.0086      1.00000
      8       1.7773      1.00000
      9       2.3234      1.00000
     10       2.5871      1.00001
     11       3.9130     -0.00002
     12       5.2075     -0.00000
     13       5.4471     -0.00000
     14       5.6133     -0.00000
     15       7.3064     -0.00000
     16       7.6361     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7064      1.00000
      2      -1.6768      1.00000
      3      -0.7593      1.00000
      4      -0.7212      1.00000
      5       0.3696      1.00000
      6       0.7377      1.00000
      7       1.0086      1.00000
      8       1.7773      1.00000
      9       2.3234      1.00000
     10       2.5871      1.00001
     11       3.9130     -0.00002
     12       5.2075     -0.00000
     13       5.4471     -0.00000
     14       5.6133     -0.00000
     15       7.3064     -0.00000
     16       7.6555     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7064      1.00000
      2      -1.6768      1.00000
      3      -0.7593      1.00000
      4      -0.7212      1.00000
      5       0.3696      1.00000
      6       0.7377      1.00000
      7       1.0086      1.00000
      8       1.7773      1.00000
      9       2.3234      1.00000
     10       2.5871      1.00001
     11       3.9130     -0.00002
     12       5.2075     -0.00000
     13       5.4471     -0.00000
     14       5.6133     -0.00000
     15       7.3064     -0.00000
     16       7.6438     -0.00000
 Fermi energy:         3.2525948919

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8987      1.00000
      2      -9.9351      1.00000
      3      -8.5688      1.00000
      4      -6.7109      1.00000
      5      -4.2368      1.00000
      6      -1.5028      1.00000
      7       1.7805      1.00000
      8       4.6822     -0.00000
      9       5.3624     -0.00000
     10       7.9141     -0.00000
     11       8.0124     -0.00000
     12      11.8894      0.00000
     13      12.2129      0.00000
     14      16.0475      0.00000
     15      16.0539      0.00000
     16      16.1148      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6511      1.00000
      2      -9.6868      1.00000
      3      -8.3193      1.00000
      4      -6.4595      1.00000
      5      -3.9801      1.00000
      6      -1.2520      1.00000
      7       2.0348      1.00000
      8       4.9001     -0.00000
      9       5.5701     -0.00000
     10       8.1134     -0.00000
     11       8.2079     -0.00000
     12      12.0246      0.00000
     13      12.3089      0.00000
     14      12.8180      0.00000
     15      13.6065      0.00000
     16      14.1695      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6511      1.00000
      2      -9.6868      1.00000
      3      -8.3193      1.00000
      4      -6.4595      1.00000
      5      -3.9801      1.00000
      6      -1.2520      1.00000
      7       2.0348      1.00000
      8       4.9001     -0.00000
      9       5.5701     -0.00000
     10       8.1134     -0.00000
     11       8.2079     -0.00000
     12      12.0246      0.00000
     13      12.3089      0.00000
     14      12.8180      0.00000
     15      13.6065      0.00000
     16      14.1632      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6511      1.00000
      2      -9.6868      1.00000
      3      -8.3193      1.00000
      4      -6.4595      1.00000
      5      -3.9801      1.00000
      6      -1.2520      1.00000
      7       2.0348      1.00000
      8       4.9001     -0.00000
      9       5.5701     -0.00000
     10       8.1134     -0.00000
     11       8.2079     -0.00000
     12      12.0246      0.00000
     13      12.3089      0.00000
     14      12.8180      0.00000
     15      13.6065      0.00000
     16      14.1650      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9080      1.00000
      2      -8.9416      1.00000
      3      -7.5703      1.00000
      4      -5.7059      1.00000
      5      -3.2129      1.00000
      6      -0.5031      1.00000
      7       2.7698      1.00167
      8       5.5243     -0.00000
      9       6.1837     -0.00000
     10       8.3823     -0.00000
     11       8.7510      0.00000
     12       9.2764      0.00000
     13       9.7325      0.00000
     14      10.8121      0.00000
     15      12.2780      0.00000
     16      12.6281      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9080      1.00000
      2      -8.9416      1.00000
      3      -7.5703      1.00000
      4      -5.7059      1.00000
      5      -3.2129      1.00000
      6      -0.5031      1.00000
      7       2.7698      1.00167
      8       5.5243     -0.00000
      9       6.1837     -0.00000
     10       8.3823     -0.00000
     11       8.7510      0.00000
     12       9.2764      0.00000
     13       9.7325      0.00000
     14      10.8121      0.00000
     15      12.2771      0.00000
     16      12.6268      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9080      1.00000
      2      -8.9416      1.00000
      3      -7.5703      1.00000
      4      -5.7059      1.00000
      5      -3.2129      1.00000
      6      -0.5031      1.00000
      7       2.7698      1.00167
      8       5.5243     -0.00000
      9       6.1837     -0.00000
     10       8.3823     -0.00000
     11       8.7510      0.00000
     12       9.2764      0.00000
     13       9.7325      0.00000
     14      10.8121      0.00000
     15      12.2771      0.00000
     16      12.6267      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6687      1.00000
      2      -7.6984      1.00000
      3      -6.3208      1.00000
      4      -4.4515      1.00000
      5      -1.9471      1.00000
      6       0.7190      1.00000
      7       3.7664     -0.00085
      8       5.0128     -0.00000
      9       5.9740     -0.00000
     10       6.7218     -0.00000
     11       7.1843     -0.00000
     12       7.3369     -0.00000
     13       8.8025      0.00000
     14       9.7253      0.00000
     15       9.9726      0.00000
     16      10.8799      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6687      1.00000
      2      -7.6984      1.00000
      3      -6.3208      1.00000
      4      -4.4515      1.00000
      5      -1.9471      1.00000
      6       0.7190      1.00000
      7       3.7664     -0.00085
      8       5.0128     -0.00000
      9       5.9740     -0.00000
     10       6.7218     -0.00000
     11       7.1843     -0.00000
     12       7.3369     -0.00000
     13       8.8025      0.00000
     14       9.7253      0.00000
     15       9.9726      0.00000
     16      10.8799      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6687      1.00000
      2      -7.6984      1.00000
      3      -6.3208      1.00000
      4      -4.4515      1.00000
      5      -1.9471      1.00000
      6       0.7190      1.00000
      7       3.7664     -0.00085
      8       5.0128     -0.00000
      9       5.9740     -0.00000
     10       6.7218     -0.00000
     11       7.1843     -0.00000
     12       7.3369     -0.00000
     13       8.8025      0.00000
     14       9.7253      0.00000
     15       9.9726      0.00000
     16      10.8799      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9304      1.00000
      2      -5.9539      1.00000
      3      -4.5697      1.00000
      4      -2.7062      1.00000
      5      -0.2673      1.00000
      6       1.1832      1.00000
      7       2.1014      1.00000
      8       2.8699      1.01048
      9       3.7790     -0.00063
     10       5.4679     -0.00000
     11       5.7324     -0.00000
     12       7.7357     -0.00000
     13       8.2116     -0.00000
     14       8.6877     -0.00000
     15       9.9687      0.00000
     16      10.8384      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9304      1.00000
      2      -5.9539      1.00000
      3      -4.5697      1.00000
      4      -2.7062      1.00000
      5      -0.2673      1.00000
      6       1.1832      1.00000
      7       2.1014      1.00000
      8       2.8699      1.01048
      9       3.7790     -0.00063
     10       5.4679     -0.00000
     11       5.7324     -0.00000
     12       7.7357     -0.00000
     13       8.2116     -0.00000
     14       8.6877     -0.00000
     15       9.9687      0.00000
     16      10.8783      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9304      1.00000
      2      -5.9539      1.00000
      3      -4.5697      1.00000
      4      -2.7062      1.00000
      5      -0.2673      1.00000
      6       1.1832      1.00000
      7       2.1014      1.00000
      8       2.8699      1.01048
      9       3.7790     -0.00063
     10       5.4679     -0.00000
     11       5.7324     -0.00000
     12       7.7357     -0.00000
     13       8.2116     -0.00000
     14       8.6877     -0.00000
     15       9.9687      0.00000
     16      10.9319      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6894      1.00000
      2      -3.7086      1.00000
      3      -2.3380      1.00000
      4      -1.9582      1.00000
      5      -1.0697      1.00000
      6      -0.5295      1.00000
      7       0.5843      1.00000
      8       2.1896      1.00000
      9       2.5941      1.00002
     10       4.6664     -0.00000
     11       4.8866     -0.00000
     12       7.1654     -0.00000
     13       7.6590     -0.00000
     14       9.7997      0.00000
     15       9.9924      0.00000
     16      10.4994      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6894      1.00000
      2      -3.7086      1.00000
      3      -2.3380      1.00000
      4      -1.9582      1.00000
      5      -1.0697      1.00000
      6      -0.5295      1.00000
      7       0.5843      1.00000
      8       2.1896      1.00000
      9       2.5941      1.00002
     10       4.6664     -0.00000
     11       4.8866     -0.00000
     12       7.1654     -0.00000
     13       7.6590     -0.00000
     14       9.7998      0.00000
     15       9.9925      0.00000
     16      10.4143      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6894      1.00000
      2      -3.7086      1.00000
      3      -2.3380      1.00000
      4      -1.9582      1.00000
      5      -1.0697      1.00000
      6      -0.5295      1.00000
      7       0.5843      1.00000
      8       2.1896      1.00000
      9       2.5941      1.00002
     10       4.6664     -0.00000
     11       4.8867     -0.00000
     12       7.1654     -0.00000
     13       7.6590     -0.00000
     14       9.7997      0.00000
     15       9.9919      0.00000
     16      10.5049      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1557      1.00000
      2      -9.1901      1.00000
      3      -7.8200      1.00000
      4      -5.9571      1.00000
      5      -3.4681      1.00000
      6      -0.7519      1.00000
      7       2.5303      1.00000
      8       5.3251     -0.00000
      9       5.9820     -0.00000
     10       8.4919     -0.00000
     11       8.5607     -0.00000
     12      10.9677      0.00000
     13      11.0074      0.00000
     14      11.5378      0.00000
     15      11.6960      0.00000
     16      12.5610      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1557      1.00000
      2      -9.1901      1.00000
      3      -7.8200      1.00000
      4      -5.9571      1.00000
      5      -3.4681      1.00000
      6      -0.7519      1.00000
      7       2.5303      1.00000
      8       5.3251     -0.00000
      9       5.9820     -0.00000
     10       8.4919     -0.00000
     11       8.5607     -0.00000
     12      10.9677      0.00000
     13      11.0074      0.00000
     14      11.5378      0.00000
     15      11.6958      0.00000
     16      12.5720      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1557      1.00000
      2      -9.1901      1.00000
      3      -7.8200      1.00000
      4      -5.9571      1.00000
      5      -3.4681      1.00000
      6      -0.7519      1.00000
      7       2.5303      1.00000
      8       5.3251     -0.00000
      9       5.9820     -0.00000
     10       8.4919     -0.00000
     11       8.5607     -0.00000
     12      10.9677      0.00000
     13      11.0074      0.00000
     14      11.5378      0.00000
     15      11.6959      0.00000
     16      12.5449      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1645      1.00000
      2      -8.1960      1.00000
      3      -6.8208      1.00000
      4      -4.9531      1.00000
      5      -2.4510      1.00000
      6       0.2377      1.00000
      7       3.4549     -0.02613
      8       6.0094     -0.00000
      9       6.7269     -0.00000
     10       7.2816     -0.00000
     11       7.9233     -0.00000
     12       8.9586      0.00000
     13       9.1662      0.00000
     14       9.5962      0.00000
     15       9.8087      0.00000
     16      10.2591      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1645      1.00000
      2      -8.1960      1.00000
      3      -6.8208      1.00000
      4      -4.9531      1.00000
      5      -2.4510      1.00000
      6       0.2377      1.00000
      7       3.4549     -0.02613
      8       6.0094     -0.00000
      9       6.7269     -0.00000
     10       7.2816     -0.00000
     11       7.9233     -0.00000
     12       8.9586      0.00000
     13       9.1662      0.00000
     14       9.5962      0.00000
     15       9.8087      0.00000
     16      10.2590      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1645      1.00000
      2      -8.1960      1.00000
      3      -6.8208      1.00000
      4      -4.9531      1.00000
      5      -2.4510      1.00000
      6       0.2377      1.00000
      7       3.4549     -0.02613
      8       6.0094     -0.00000
      9       6.7269     -0.00000
     10       7.2816     -0.00000
     11       7.9233     -0.00000
     12       8.9586      0.00000
     13       9.1662      0.00000
     14       9.5962      0.00000
     15       9.8087      0.00000
     16      10.2588      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1645      1.00000
      2      -8.1960      1.00000
      3      -6.8208      1.00000
      4      -4.9531      1.00000
      5      -2.4510      1.00000
      6       0.2377      1.00000
      7       3.4549     -0.02613
      8       6.0094     -0.00000
      9       6.7269     -0.00000
     10       7.2816     -0.00000
     11       7.9233     -0.00000
     12       8.9586      0.00000
     13       9.1662      0.00000
     14       9.5962      0.00000
     15       9.8087      0.00000
     16      10.2587      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1645      1.00000
      2      -8.1960      1.00000
      3      -6.8208      1.00000
      4      -4.9531      1.00000
      5      -2.4510      1.00000
      6       0.2377      1.00000
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      8       6.0094     -0.00000
      9       6.7269     -0.00000
     10       7.2816     -0.00000
     11       7.9233     -0.00000
     12       8.9586      0.00000
     13       9.1662      0.00000
     14       9.5962      0.00000
     15       9.8087      0.00000
     16      10.2586      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1645      1.00000
      2      -8.1960      1.00000
      3      -6.8208      1.00000
      4      -4.9531      1.00000
      5      -2.4510      1.00000
      6       0.2377      1.00000
      7       3.4549     -0.02613
      8       6.0094     -0.00000
      9       6.7269     -0.00000
     10       7.2816     -0.00000
     11       7.9233     -0.00000
     12       8.9586      0.00000
     13       9.1662      0.00000
     14       9.5962      0.00000
     15       9.8087      0.00000
     16      10.2587      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6757      1.00000
      2      -6.7022      1.00000
      3      -5.3201      1.00000
      4      -3.4514      1.00000
      5      -0.9562      1.00000
      6       1.6248      1.00000
      7       3.1719      0.81108
      8       4.2266     -0.00000
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     10       5.6123     -0.00000
     11       7.1624     -0.00000
     12       7.5069     -0.00000
     13       8.0449     -0.00000
     14       8.4902     -0.00000
     15       9.0374      0.00000
     16       9.6511      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6757      1.00000
      2      -6.7022      1.00000
      3      -5.3201      1.00000
      4      -3.4514      1.00000
      5      -0.9562      1.00000
      6       1.6248      1.00000
      7       3.1719      0.81107
      8       4.2266     -0.00000
      9       5.1509     -0.00000
     10       5.6123     -0.00000
     11       7.1624     -0.00000
     12       7.5069     -0.00000
     13       8.0449     -0.00000
     14       8.4902     -0.00000
     15       9.0374      0.00000
     16       9.6513      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6757      1.00000
      2      -6.7022      1.00000
      3      -5.3201      1.00000
      4      -3.4514      1.00000
      5      -0.9562      1.00000
      6       1.6248      1.00000
      7       3.1719      0.81108
      8       4.2266     -0.00000
      9       5.1509     -0.00000
     10       5.6123     -0.00000
     11       7.1624     -0.00000
     12       7.5069     -0.00000
     13       8.0449     -0.00000
     14       8.4902     -0.00000
     15       9.0374      0.00000
     16       9.6511      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6757      1.00000
      2      -6.7022      1.00000
      3      -5.3201      1.00000
      4      -3.4514      1.00000
      5      -0.9562      1.00000
      6       1.6248      1.00000
      7       3.1719      0.81108
      8       4.2266     -0.00000
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     10       5.6123     -0.00000
     11       7.1624     -0.00000
     12       7.5069     -0.00000
     13       8.0449     -0.00000
     14       8.4902     -0.00000
     15       9.0374      0.00000
     16       9.6511      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6757      1.00000
      2      -6.7022      1.00000
      3      -5.3201      1.00000
      4      -3.4514      1.00000
      5      -0.9562      1.00000
      6       1.6248      1.00000
      7       3.1719      0.81108
      8       4.2266     -0.00000
      9       5.1509     -0.00000
     10       5.6123     -0.00000
     11       7.1624     -0.00000
     12       7.5069     -0.00000
     13       8.0449     -0.00000
     14       8.4902     -0.00000
     15       9.0374      0.00000
     16       9.6511      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6757      1.00000
      2      -6.7022      1.00000
      3      -5.3201      1.00000
      4      -3.4514      1.00000
      5      -0.9562      1.00000
      6       1.6248      1.00000
      7       3.1719      0.81107
      8       4.2266     -0.00000
      9       5.1509     -0.00000
     10       5.6123     -0.00000
     11       7.1624     -0.00000
     12       7.5069     -0.00000
     13       8.0449     -0.00000
     14       8.4902     -0.00000
     15       9.0374      0.00000
     16       9.6511      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6852      1.00000
      2      -4.7059      1.00000
      3      -3.3219      1.00000
      4      -1.4903      1.00000
      5      -0.2651      1.00000
      6       0.4774      1.00000
      7       1.3415      1.00000
      8       2.4207      1.00000
      9       3.7939     -0.00044
     10       4.0955     -0.00000
     11       6.2608     -0.00000
     12       6.7288     -0.00000
     13       7.7081     -0.00000
     14       8.4588     -0.00000
     15       8.9454      0.00000
     16       9.4044      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6852      1.00000
      2      -4.7059      1.00000
      3      -3.3219      1.00000
      4      -1.4903      1.00000
      5      -0.2651      1.00000
      6       0.4774      1.00000
      7       1.3415      1.00000
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      9       3.7939     -0.00044
     10       4.0955     -0.00000
     11       6.2608     -0.00000
     12       6.7288     -0.00000
     13       7.7081     -0.00000
     14       8.4588     -0.00000
     15       8.9454      0.00000
     16       9.5948      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6852      1.00000
      2      -4.7059      1.00000
      3      -3.3219      1.00000
      4      -1.4903      1.00000
      5      -0.2651      1.00000
      6       0.4774      1.00000
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      8       2.4207      1.00000
      9       3.7939     -0.00044
     10       4.0955     -0.00000
     11       6.2608     -0.00000
     12       6.7288     -0.00000
     13       7.7081     -0.00000
     14       8.4588     -0.00000
     15       8.9454      0.00000
     16       9.4015      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6852      1.00000
      2      -4.7059      1.00000
      3      -3.3219      1.00000
      4      -1.4903      1.00000
      5      -0.2651      1.00000
      6       0.4774      1.00000
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      8       2.4207      1.00000
      9       3.7939     -0.00044
     10       4.0955     -0.00000
     11       6.2608     -0.00000
     12       6.7288     -0.00000
     13       7.7081     -0.00000
     14       8.4588     -0.00000
     15       8.9454      0.00000
     16       9.4014      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6852      1.00000
      2      -4.7059      1.00000
      3      -3.3219      1.00000
      4      -1.4903      1.00000
      5      -0.2651      1.00000
      6       0.4774      1.00000
      7       1.3415      1.00000
      8       2.4207      1.00000
      9       3.7939     -0.00044
     10       4.0955     -0.00000
     11       6.2608     -0.00000
     12       6.7288     -0.00000
     13       7.7081     -0.00000
     14       8.4588     -0.00000
     15       8.9454      0.00000
     16       9.4033      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6852      1.00000
      2      -4.7059      1.00000
      3      -3.3219      1.00000
      4      -1.4903      1.00000
      5      -0.2651      1.00000
      6       0.4774      1.00000
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      8       2.4207      1.00000
      9       3.7939     -0.00044
     10       4.0955     -0.00000
     11       6.2608     -0.00000
     12       6.7288     -0.00000
     13       7.7081     -0.00000
     14       8.4588     -0.00000
     15       8.9454      0.00000
     16       9.4814      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.2072      1.00000
      2      -3.1808      1.00000
      3      -2.2234      1.00000
      4      -2.2202      1.00000
      5      -1.0807      1.00000
      6      -0.6866      1.00000
      7       0.8239      1.00000
      8       1.5857      1.00000
      9       3.5990     -0.01719
     10       3.7537     -0.00114
     11       5.8294     -0.00000
     12       6.2231     -0.00000
     13       7.3697     -0.00000
     14       8.1844     -0.00000
     15       9.0308      0.00000
     16       9.3080      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2072      1.00000
      2      -3.1808      1.00000
      3      -2.2234      1.00000
      4      -2.2202      1.00000
      5      -1.0807      1.00000
      6      -0.6866      1.00000
      7       0.8239      1.00000
      8       1.5857      1.00000
      9       3.5990     -0.01719
     10       3.7537     -0.00114
     11       5.8294     -0.00000
     12       6.2231     -0.00000
     13       7.3697     -0.00000
     14       8.1844     -0.00000
     15       9.0308      0.00000
     16       9.3081      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2072      1.00000
      2      -3.1808      1.00000
      3      -2.2234      1.00000
      4      -2.2202      1.00000
      5      -1.0807      1.00000
      6      -0.6866      1.00000
      7       0.8239      1.00000
      8       1.5857      1.00000
      9       3.5990     -0.01719
     10       3.7537     -0.00114
     11       5.8294     -0.00000
     12       6.2231     -0.00000
     13       7.3697     -0.00000
     14       8.1844     -0.00000
     15       9.0308      0.00000
     16       9.3077      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9238      1.00000
      2      -6.9515      1.00000
      3      -5.5704      1.00000
      4      -3.7012      1.00000
      5      -1.1991      1.00000
      6       1.4363      1.00000
      7       4.3383     -0.00000
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     10       6.4940     -0.00000
     11       6.8056     -0.00000
     12       7.3081     -0.00000
     13       7.7855     -0.00000
     14       7.8952     -0.00000
     15       8.0224     -0.00000
     16       9.4990      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9238      1.00000
      2      -6.9515      1.00000
      3      -5.5704      1.00000
      4      -3.7012      1.00000
      5      -1.1991      1.00000
      6       1.4363      1.00000
      7       4.3383     -0.00000
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     10       6.4940     -0.00000
     11       6.8056     -0.00000
     12       7.3081     -0.00000
     13       7.7855     -0.00000
     14       7.8952     -0.00000
     15       8.0224     -0.00000
     16       9.4871      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9238      1.00000
      2      -6.9515      1.00000
      3      -5.5704      1.00000
      4      -3.7012      1.00000
      5      -1.1991      1.00000
      6       1.4363      1.00000
      7       4.3383     -0.00000
      8       5.4540     -0.00000
      9       5.8543     -0.00000
     10       6.4940     -0.00000
     11       6.8056     -0.00000
     12       7.3081     -0.00000
     13       7.7855     -0.00000
     14       7.8952     -0.00000
     15       8.0224     -0.00000
     16       9.4138      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1822      1.00000
      2      -5.2053      1.00000
      3      -3.8194      1.00000
      4      -1.9650      1.00000
      5       0.4467      1.00000
      6       1.9111      1.00000
      7       2.7790      1.00205
      8       3.5243     -0.03316
      9       4.4409     -0.00000
     10       4.6032     -0.00000
     11       5.4972     -0.00000
     12       6.0679     -0.00000
     13       6.6669     -0.00000
     14       7.1702     -0.00000
     15       8.4625     -0.00000
     16       8.8300      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1822      1.00000
      2      -5.2053      1.00000
      3      -3.8194      1.00000
      4      -1.9650      1.00000
      5       0.4467      1.00000
      6       1.9111      1.00000
      7       2.7790      1.00205
      8       3.5243     -0.03317
      9       4.4409     -0.00000
     10       4.6032     -0.00000
     11       5.4972     -0.00000
     12       6.0679     -0.00000
     13       6.6669     -0.00000
     14       7.1702     -0.00000
     15       8.4649     -0.00000
     16       8.8352      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1822      1.00000
      2      -5.2053      1.00000
      3      -3.8194      1.00000
      4      -1.9650      1.00000
      5       0.4467      1.00000
      6       1.9111      1.00000
      7       2.7790      1.00205
      8       3.5243     -0.03316
      9       4.4409     -0.00000
     10       4.6032     -0.00000
     11       5.4972     -0.00000
     12       6.0679     -0.00000
     13       6.6669     -0.00000
     14       7.1702     -0.00000
     15       8.4649     -0.00000
     16       8.8387      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1822      1.00000
      2      -5.2053      1.00000
      3      -3.8194      1.00000
      4      -1.9650      1.00000
      5       0.4467      1.00000
      6       1.9111      1.00000
      7       2.7790      1.00205
      8       3.5243     -0.03317
      9       4.4409     -0.00000
     10       4.6032     -0.00000
     11       5.4972     -0.00000
     12       6.0679     -0.00000
     13       6.6669     -0.00000
     14       7.1702     -0.00000
     15       8.4625     -0.00000
     16       8.8292      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1822      1.00000
      2      -5.2053      1.00000
      3      -3.8194      1.00000
      4      -1.9650      1.00000
      5       0.4467      1.00000
      6       1.9111      1.00000
      7       2.7790      1.00205
      8       3.5243     -0.03317
      9       4.4409     -0.00000
     10       4.6032     -0.00000
     11       5.4972     -0.00000
     12       6.0679     -0.00000
     13       6.6669     -0.00000
     14       7.1702     -0.00000
     15       8.4628     -0.00000
     16       8.8860      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1822      1.00000
      2      -5.2053      1.00000
      3      -3.8194      1.00000
      4      -1.9650      1.00000
      5       0.4467      1.00000
      6       1.9111      1.00000
      7       2.7790      1.00205
      8       3.5243     -0.03316
      9       4.4409     -0.00000
     10       4.6032     -0.00000
     11       5.4972     -0.00000
     12       6.0679     -0.00000
     13       6.6669     -0.00000
     14       7.1702     -0.00000
     15       8.4625     -0.00000
     16       8.8289      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9368      1.00000
      2      -2.9607      1.00000
      3      -1.5959      1.00000
      4      -1.2057      1.00000
      5      -0.3370      1.00000
      6       0.1877      1.00000
      7       1.3108      1.00000
      8       2.8146      1.00413
      9       3.1801      0.78597
     10       4.0805     -0.00000
     11       4.8324     -0.00000
     12       5.6185     -0.00000
     13       5.8977     -0.00000
     14       6.7872     -0.00000
     15       7.9228     -0.00000
     16       8.2830     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9368      1.00000
      2      -2.9607      1.00000
      3      -1.5959      1.00000
      4      -1.2057      1.00000
      5      -0.3370      1.00000
      6       0.1877      1.00000
      7       1.3108      1.00000
      8       2.8146      1.00413
      9       3.1801      0.78598
     10       4.0805     -0.00000
     11       4.8324     -0.00000
     12       5.6185     -0.00000
     13       5.8977     -0.00000
     14       6.7872     -0.00000
     15       7.9228     -0.00000
     16       8.2961     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9368      1.00000
      2      -2.9607      1.00000
      3      -1.5959      1.00000
      4      -1.2057      1.00000
      5      -0.3370      1.00000
      6       0.1877      1.00000
      7       1.3108      1.00000
      8       2.8146      1.00413
      9       3.1801      0.78596
     10       4.0805     -0.00000
     11       4.8324     -0.00000
     12       5.6185     -0.00000
     13       5.8977     -0.00000
     14       6.7872     -0.00000
     15       7.9228     -0.00000
     16       8.2809     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9368      1.00000
      2      -2.9607      1.00000
      3      -1.5959      1.00000
      4      -1.2057      1.00000
      5      -0.3370      1.00000
      6       0.1877      1.00000
      7       1.3108      1.00000
      8       2.8146      1.00413
      9       3.1801      0.78596
     10       4.0805     -0.00000
     11       4.8324     -0.00000
     12       5.6185     -0.00000
     13       5.8977     -0.00000
     14       6.7872     -0.00000
     15       7.9228     -0.00000
     16       8.3817     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9368      1.00000
      2      -2.9607      1.00000
      3      -1.5959      1.00000
      4      -1.2057      1.00000
      5      -0.3370      1.00000
      6       0.1877      1.00000
      7       1.3108      1.00000
      8       2.8146      1.00413
      9       3.1801      0.78595
     10       4.0805     -0.00000
     11       4.8324     -0.00000
     12       5.6185     -0.00000
     13       5.8977     -0.00000
     14       6.7872     -0.00000
     15       7.9228     -0.00000
     16       8.3266     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9368      1.00000
      2      -2.9607      1.00000
      3      -1.5959      1.00000
      4      -1.2057      1.00000
      5      -0.3370      1.00000
      6       0.1877      1.00000
      7       1.3108      1.00000
      8       2.8146      1.00413
      9       3.1801      0.78598
     10       4.0805     -0.00000
     11       4.8324     -0.00000
     12       5.6185     -0.00000
     13       5.8977     -0.00000
     14       6.7872     -0.00000
     15       7.9233     -0.00000
     16       8.3070     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1843      1.00000
      2      -3.2086      1.00000
      3      -1.8318      1.00000
      4      -0.0589      1.00000
      5       1.2090      1.00000
      6       1.2171      1.00000
      7       1.7648      1.00000
      8       2.1754      1.00000
      9       2.9255      1.02147
     10       3.4405     -0.01747
     11       4.2088     -0.00000
     12       5.3070     -0.00000
     13       5.3572     -0.00000
     14       6.0220     -0.00000
     15       7.8770     -0.00000
     16       7.9287     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1843      1.00000
      2      -3.2086      1.00000
      3      -1.8318      1.00000
      4      -0.0589      1.00000
      5       1.2090      1.00000
      6       1.2171      1.00000
      7       1.7648      1.00000
      8       2.1754      1.00000
      9       2.9255      1.02147
     10       3.4405     -0.01747
     11       4.2088     -0.00000
     12       5.3070     -0.00000
     13       5.3572     -0.00000
     14       6.0220     -0.00000
     15       7.8749     -0.00000
     16       7.9280     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1843      1.00000
      2      -3.2086      1.00000
      3      -1.8318      1.00000
      4      -0.0589      1.00000
      5       1.2090      1.00000
      6       1.2171      1.00000
      7       1.7648      1.00000
      8       2.1754      1.00000
      9       2.9255      1.02147
     10       3.4405     -0.01747
     11       4.2088     -0.00000
     12       5.3070     -0.00000
     13       5.3572     -0.00000
     14       6.0220     -0.00000
     15       7.8767     -0.00000
     16       7.9279     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.7064      1.00000
      2      -1.6768      1.00000
      3      -0.7593      1.00000
      4      -0.7212      1.00000
      5       0.3696      1.00000
      6       0.7377      1.00000
      7       1.0086      1.00000
      8       1.7773      1.00000
      9       2.3234      1.00000
     10       2.5871      1.00001
     11       3.9130     -0.00002
     12       5.2075     -0.00000
     13       5.4471     -0.00000
     14       5.6133     -0.00000
     15       7.3064     -0.00000
     16       7.6465     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7064      1.00000
      2      -1.6768      1.00000
      3      -0.7593      1.00000
      4      -0.7212      1.00000
      5       0.3696      1.00000
      6       0.7377      1.00000
      7       1.0086      1.00000
      8       1.7773      1.00000
      9       2.3234      1.00000
     10       2.5871      1.00001
     11       3.9130     -0.00002
     12       5.2075     -0.00000
     13       5.4471     -0.00000
     14       5.6133     -0.00000
     15       7.3064     -0.00000
     16       7.6363     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7064      1.00000
      2      -1.6768      1.00000
      3      -0.7593      1.00000
      4      -0.7212      1.00000
      5       0.3696      1.00000
      6       0.7377      1.00000
      7       1.0086      1.00000
      8       1.7773      1.00000
      9       2.3234      1.00000
     10       2.5871      1.00001
     11       3.9130     -0.00002
     12       5.2075     -0.00000
     13       5.4471     -0.00000
     14       5.6133     -0.00000
     15       7.3064     -0.00000
     16       7.6383     -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
  8.063  13.764   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.764  23.489   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.764  23.489   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.271 -62.101  -0.000  -0.079  -0.000   0.000  -0.023   0.000
-62.101  33.169   0.000   0.033   0.000  -0.000   0.014  -0.000
 -0.000   0.000   2.116   0.000   0.000  -0.328  -0.000  -0.000
 -0.079   0.033   0.000   1.657   0.000  -0.000  -0.255  -0.000
 -0.000   0.000   0.000   0.000   2.116  -0.000  -0.000  -0.328
  0.000  -0.000  -0.328  -0.000  -0.000   0.051   0.000   0.000
 -0.023   0.014  -0.000  -0.255  -0.000   0.000   0.039   0.000
  0.000  -0.000  -0.000  -0.000  -0.328   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      0.0011: real time      0.0011
    FORHF :  cpu time    199.7031: real time    200.4491
    FORNL :  cpu time      0.2597: real time      0.2615
    FORCOR:  cpu time      1.2544: real time      1.2574
    OFIELD:  cpu time      0.0002: real time      0.0002

 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
 -----------------------------------------------------------------------------------------------
   -.502E-05 -.220E-05 0.184E+03   0.505E-13 0.259E-13 -.183E+03   0.527E-05 0.184E-05 -.122E+01
   -.314E-05 -.167E-05 0.923E+02   0.491E-14 0.107E-13 -.924E+02   0.359E-05 0.245E-05 0.216E+00
   -.924E-06 0.175E-05 -.687E+00   -.154E-12 -.908E-13 0.684E+00   0.308E-05 -.204E-06 0.104E-01
   -.676E-05 -.460E-05 -.937E+02   0.140E-12 0.805E-13 0.936E+02   0.114E-04 0.864E-05 0.640E-01
   0.146E-05 -.253E-05 -.182E+03   -.366E-13 -.229E-13 0.181E+03   0.149E-06 0.461E-05 0.951E+00
 -----------------------------------------------------------------------------------------------
   -.155E-04 -.100E-04 -.765E-02   0.439E-14 0.346E-14 0.284E-13   0.235E-04 0.173E-04 0.172E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000002     -0.000002     -0.087652
      0.00000      0.00000      2.33311        -0.000001     -0.000001      0.105941
      1.42873      0.82488      4.63470         0.000000     -0.000000      0.004474
      2.85746      1.64976      6.93826         0.000003      0.000002     -0.003693
      0.00000      0.00000      9.32526         0.000000      0.000001     -0.019070
 -----------------------------------------------------------------------------------
    total drift:                                0.000009      0.000008      0.011835


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88849231 eV

  energy  without entropy=      -13.88989230  energy(sigma->0) =      -13.88895897
 
 d Force = 0.1470789E-03[ 0.132E-03, 0.163E-03]  d Energy = 0.1808443E-03-0.338E-04
 d Force =-0.1626942E+01[-0.163E+01,-0.163E+01]  d Ewald  =-0.1626942E+01 0.158E-07


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


    POTLOK:  cpu time      1.2538: real time      1.2569


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.192E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  14.8599
 eigenvalue spectrum of G is 14.8599


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


    WAVPRE:  cpu time      0.0040: real time      0.0927
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0577: real time      0.0579
    POTLOK:  cpu time      1.2543: real time      1.2573
    EDDIAG:  cpu time    254.3316: real time    255.3141
    CHARGE:  cpu time      0.1405: real time      0.1412
 writing wavefunctions
     LOOP+:  cpu time   3514.5580: real time   3528.2159


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


    POTLOK:  cpu time      0.4565: real time      0.4580
    SETDIJ:  cpu time      0.7984: real time      0.8000
    TRIAL :  cpu time    254.5820: real time    255.5563
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1362: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time    255.9774: real time    257.0201

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9393926E-02  (-0.5237350E-02)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0009966 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.31208418
  -Hartree energ DENC   =      -715.57568018
  -exchange      EXHF   =        33.37037742
  -V(xc)+E(xc)   XCENC  =       -83.52133719
  PAW double counting   =    101499.47919704  -101398.52870602
  entropy T*S    EENTRO =         0.00203583
  eigenvalues    EBANDS =       -35.99834149
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.87909026 eV

  energy without entropy =      -13.88112610  energy(sigma->0) =      -13.87976888
  exchange ACFDT corr.  =        -0.00177452  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4568: real time      0.4582
    SETDIJ:  cpu time      0.7992: real time      0.8008
    TRIAL :  cpu time    254.6382: real time    255.5937
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1355: real time      0.1362
    --------------------------------------------
      LOOP:  cpu time    256.0326: real time    256.9917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3116234E-02  (-0.4170941E-02)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0009703 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.31208418
  -Hartree energ DENC   =      -716.54684508
  -exchange      EXHF   =        33.37560009
  -V(xc)+E(xc)   XCENC  =       -83.51958256
  PAW double counting   =    101498.31914609  -101397.36880200
  entropy T*S    EENTRO =         0.00203448
  eigenvalues    EBANDS =       -35.03722729
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88220650 eV

  energy without entropy =      -13.88424098  energy(sigma->0) =      -13.88288466
  exchange ACFDT corr.  =        -0.00170423  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4585
    SETDIJ:  cpu time      0.7992: real time      0.8010
    TRIAL :  cpu time    254.3311: real time    255.2599
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1359: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time    255.7259: real time    256.6586

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2826688E-02  (-0.2057643E-02)
 number of electron      15.0000000 magnetization      -0.0000016
 augmentation part       -0.0009377 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.31208418
  -Hartree energ DENC   =      -717.00230008
  -exchange      EXHF   =        33.37951623
  -V(xc)+E(xc)   XCENC  =       -83.51826171
  PAW double counting   =    101502.95819308  -101402.00793906
  entropy T*S    EENTRO =         0.00197687
  eigenvalues    EBANDS =       -34.58974454
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88503319 eV

  energy without entropy =      -13.88701006  energy(sigma->0) =      -13.88569214
  exchange ACFDT corr.  =        -0.00169827  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7993: real time      0.8010
    TRIAL :  cpu time    254.4007: real time    255.3412
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1358: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time    255.7959: real time    256.7400

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1622865E-02  (-0.1220760E-02)
 number of electron      15.0000000 magnetization      -0.0000017
 augmentation part       -0.0009063 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.31208418
  -Hartree energ DENC   =      -716.84411795
  -exchange      EXHF   =        33.38089927
  -V(xc)+E(xc)   XCENC  =       -83.51782391
  PAW double counting   =    101510.42595471  -101409.47559652
  entropy T*S    EENTRO =         0.00193699
  eigenvalues    EBANDS =       -34.75141694
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88665605 eV

  energy without entropy =      -13.88859304  energy(sigma->0) =      -13.88730171
  exchange ACFDT corr.  =        -0.00172872  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.7992: real time      0.8007
    TRIAL :  cpu time    253.0974: real time    254.0520
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1361: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time    254.4924: real time    255.4507

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8181826E-03  (-0.7931593E-03)
 number of electron      15.0000000 magnetization      -0.0000018
 augmentation part       -0.0008803 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.31208418
  -Hartree energ DENC   =      -716.63850330
  -exchange      EXHF   =        33.38108938
  -V(xc)+E(xc)   XCENC  =       -83.51779618
  PAW double counting   =    101519.80094152  -101418.85055074
  entropy T*S    EENTRO =         0.00193274
  eigenvalues    EBANDS =       -34.95806033
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88747423 eV

  energy without entropy =      -13.88940698  energy(sigma->0) =      -13.88811848
  exchange ACFDT corr.  =        -0.00175002  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4567: real time      0.4581
    SETDIJ:  cpu time      0.7978: real time      0.7995
    TRIAL :  cpu time    254.5035: real time    255.4318
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1362: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time    255.8968: real time    256.8289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5700961E-03  (-0.3958011E-03)
 number of electron      15.0000000 magnetization      -0.0000019
 augmentation part       -0.0008587 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.31208418
  -Hartree energ DENC   =      -716.65663532
  -exchange      EXHF   =        33.38106124
  -V(xc)+E(xc)   XCENC  =       -83.51782437
  PAW double counting   =    101530.29716626  -101429.34661744
  entropy T*S    EENTRO =         0.00195022
  eigenvalues    EBANDS =       -34.94059587
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88804433 eV

  energy without entropy =      -13.88999455  energy(sigma->0) =      -13.88869440
  exchange ACFDT corr.  =        -0.00175031  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4583
    SETDIJ:  cpu time      0.7996: real time      0.8012
    TRIAL :  cpu time    253.8861: real time    254.8071
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1351: real time      0.1358
    --------------------------------------------
      LOOP:  cpu time    255.2804: real time    256.2051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3081424E-03  (-0.2264693E-03)
 number of electron      15.0000000 magnetization      -0.0000020
 augmentation part       -0.0008407 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.31208418
  -Hartree energ DENC   =      -716.75417290
  -exchange      EXHF   =        33.38095242
  -V(xc)+E(xc)   XCENC  =       -83.51787773
  PAW double counting   =    101541.64345045  -101440.69279806
  entropy T*S    EENTRO =         0.00195372
  eigenvalues    EBANDS =       -34.84332531
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88835247 eV

  energy without entropy =      -13.89030619  energy(sigma->0) =      -13.88900371
  exchange ACFDT corr.  =        -0.00173774  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4556: real time      0.4570
    SETDIJ:  cpu time      0.7979: real time      0.7995
    TRIAL :  cpu time    253.4173: real time    254.3342
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1348: real time      0.1355
    --------------------------------------------
      LOOP:  cpu time    254.8083: real time    255.7288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1694529E-03  (-0.1620185E-03)
 number of electron      15.0000000 magnetization      -0.0000021
 augmentation part       -0.0008265 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.31208418
  -Hartree energ DENC   =      -716.74195405
  -exchange      EXHF   =        33.38062692
  -V(xc)+E(xc)   XCENC  =       -83.51800705
  PAW double counting   =    101554.35529536  -101453.40463973
  entropy T*S    EENTRO =         0.00194121
  eigenvalues    EBANDS =       -34.85526550
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88852192 eV

  energy without entropy =      -13.89046313  energy(sigma->0) =      -13.88916899
  exchange ACFDT corr.  =        -0.00173364  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.8002: real time      0.8019
    TRIAL :  cpu time    255.2197: real time    256.1459
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1355: real time      0.1362
    --------------------------------------------
      LOOP:  cpu time    256.6151: real time    257.5450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1217619E-03  (-0.8581072E-04)
 number of electron      15.0000000 magnetization      -0.0000021
 augmentation part       -0.0008145 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.31208418
  -Hartree energ DENC   =      -716.65920959
  -exchange      EXHF   =        33.38029564
  -V(xc)+E(xc)   XCENC  =       -83.51813830
  PAW double counting   =    101567.78260263  -101466.83196562
  entropy T*S    EENTRO =         0.00193608
  eigenvalues    EBANDS =       -34.93763808
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88864369 eV

  energy without entropy =      -13.89057977  energy(sigma->0) =      -13.88928905
  exchange ACFDT corr.  =        -0.00173902  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7992: real time      0.8008
    TRIAL :  cpu time    254.6290: real time    255.5504
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1360: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time    256.0248: real time    256.9499

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7133169E-04  (-0.5285295E-04)
 number of electron      15.0000000 magnetization      -0.0000021
 augmentation part       -0.0008037 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.31208418
  -Hartree energ DENC   =      -716.63229930
  -exchange      EXHF   =        33.38027374
  -V(xc)+E(xc)   XCENC  =       -83.51816240
  PAW double counting   =    101582.93792451  -101481.98732923
  entropy T*S    EENTRO =         0.00193948
  eigenvalues    EBANDS =       -34.96452684
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88871502 eV

  energy without entropy =      -13.89065449  energy(sigma->0) =      -13.88936151
  exchange ACFDT corr.  =        -0.00173976  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.7984: real time      0.8000
    TRIAL :  cpu time    254.3934: real time    255.3190
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1345: real time      0.1351
    --------------------------------------------
      LOOP:  cpu time    255.7861: real time    256.7154

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4194856E-04  (-0.3151345E-04)
 number of electron      15.0000000 magnetization      -0.0000021
 augmentation part       -0.0007942 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.31208418
  -Hartree energ DENC   =      -716.66867895
  -exchange      EXHF   =        33.38048056
  -V(xc)+E(xc)   XCENC  =       -83.51810200
  PAW double counting   =    101599.23927446  -101498.28873973
  entropy T*S    EENTRO =         0.00194170
  eigenvalues    EBANDS =       -34.92839920
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88875697 eV

  energy without entropy =      -13.89069867  energy(sigma->0) =      -13.88940420
  exchange ACFDT corr.  =        -0.00173538  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4568: real time      0.4582
    SETDIJ:  cpu time      0.7991: real time      0.8007
    TRIAL :  cpu time    254.9993: real time    255.9303
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1359: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time    256.3937: real time    257.3284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2409184E-04  (-0.1580753E-04)
 number of electron      15.0000000 magnetization      -0.0000021
 augmentation part       -0.0007860 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.31208418
  -Hartree energ DENC   =      -716.70210192
  -exchange      EXHF   =        33.38065810
  -V(xc)+E(xc)   XCENC  =       -83.51804585
  PAW double counting   =    101614.75019886  -101513.79961673
  entropy T*S    EENTRO =         0.00194090
  eigenvalues    EBANDS =       -34.89528364
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88878106 eV

  energy without entropy =      -13.89072196  energy(sigma->0) =      -13.88942803
  exchange ACFDT corr.  =        -0.00173194  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4571: real time      0.4586
    SETDIJ:  cpu time      0.7974: real time      0.7990
    TRIAL :  cpu time    254.9857: real time    255.9121
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1370: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time    256.3800: real time    257.3101

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1320482E-04  (-0.9192667E-05)
 number of electron      15.0000000 magnetization      -0.0000020
 augmentation part       -0.0007794 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.31208418
  -Hartree energ DENC   =      -716.70220674
  -exchange      EXHF   =        33.38070424
  -V(xc)+E(xc)   XCENC  =       -83.51803446
  PAW double counting   =    101628.73377523  -101527.78319392
  entropy T*S    EENTRO =         0.00193861
  eigenvalues    EBANDS =       -34.89524794
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88879426 eV

  energy without entropy =      -13.89073288  energy(sigma->0) =      -13.88944047
  exchange ACFDT corr.  =        -0.00173064  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4584: real time      0.4598
    SETDIJ:  cpu time      0.8001: real time      0.8017
    TRIAL :  cpu time    254.5087: real time    255.4421
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    255.3779: real time    256.3274
    CHARGE:  cpu time      0.1350: real time      0.1357
    --------------------------------------------
      LOOP:  cpu time    511.2829: real time    513.1694

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7352225E-05  (-0.5612535E-05)
 number of electron      15.0000000 magnetization      -0.0000020
 augmentation part       -0.0007745 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.31208418
  -Hartree energ DENC   =      -716.68636222
  -exchange      EXHF   =        33.38064124
  -V(xc)+E(xc)   XCENC  =       -83.51805013
  PAW double counting   =    101640.67761200  -101539.72701059
  entropy T*S    EENTRO =         0.00193735
  eigenvalues    EBANDS =       -34.91106764
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88880162 eV

  energy without entropy =      -13.89073896  energy(sigma->0) =      -13.88944740
  exchange ACFDT corr.  =        -0.00173052  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0181


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8015       2 -69.6958       3 -69.7538       4 -69.7139       5 -69.8369
 
 
 
 E-fermi :   3.2403     XC(G=0):  -5.1070     alpha+bet : -8.9779

 Fermi energy:         3.2403360425

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9215      1.00000
      2      -9.9484      1.00000
      3      -8.5784      1.00000
      4      -6.7178      1.00000
      5      -4.2266      1.00000
      6      -1.5028      1.00000
      7       1.7981      1.00000
      8       4.6959     -0.00000
      9       5.3681     -0.00000
     10       7.9191     -0.00000
     11       8.0203     -0.00000
     12      11.8921      0.00000
     13      12.2203      0.00000
     14      16.0217      0.00000
     15      16.0287      0.00000
     16      16.0390      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6739      1.00000
      2      -9.7001      1.00000
      3      -8.3288      1.00000
      4      -6.4664      1.00000
      5      -3.9698      1.00000
      6      -1.2520      1.00000
      7       2.0523      1.00000
      8       4.9137     -0.00000
      9       5.5757     -0.00000
     10       8.1182     -0.00000
     11       8.2156     -0.00000
     12      12.0242      0.00000
     13      12.3131      0.00000
     14      12.8008      0.00000
     15      13.5951      0.00000
     16      14.1395      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6739      1.00000
      2      -9.7001      1.00000
      3      -8.3288      1.00000
      4      -6.4664      1.00000
      5      -3.9698      1.00000
      6      -1.2520      1.00000
      7       2.0523      1.00000
      8       4.9137     -0.00000
      9       5.5757     -0.00000
     10       8.1182     -0.00000
     11       8.2156     -0.00000
     12      12.0242      0.00000
     13      12.3131      0.00000
     14      12.8008      0.00000
     15      13.5951      0.00000
     16      14.1405      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6739      1.00000
      2      -9.7001      1.00000
      3      -8.3288      1.00000
      4      -6.4664      1.00000
      5      -3.9698      1.00000
      6      -1.2520      1.00000
      7       2.0523      1.00000
      8       4.9137     -0.00000
      9       5.5757     -0.00000
     10       8.1182     -0.00000
     11       8.2156     -0.00000
     12      12.0242      0.00000
     13      12.3131      0.00000
     14      12.8008      0.00000
     15      13.5951      0.00000
     16      14.1837      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9310      1.00000
      2      -8.9550      1.00000
      3      -7.5799      1.00000
      4      -5.7128      1.00000
      5      -3.2026      1.00000
      6      -0.5031      1.00000
      7       2.7867      1.00303
      8       5.5371     -0.00000
      9       6.1891     -0.00000
     10       8.3732     -0.00000
     11       8.7567      0.00000
     12       9.2693      0.00000
     13       9.7194      0.00000
     14      10.8035      0.00000
     15      12.2727      0.00000
     16      12.6261      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9310      1.00000
      2      -8.9550      1.00000
      3      -7.5799      1.00000
      4      -5.7128      1.00000
      5      -3.2026      1.00000
      6      -0.5031      1.00000
      7       2.7867      1.00303
      8       5.5371     -0.00000
      9       6.1891     -0.00000
     10       8.3732     -0.00000
     11       8.7567      0.00000
     12       9.2693      0.00000
     13       9.7194      0.00000
     14      10.8035      0.00000
     15      12.2823      0.00000
     16      12.6253      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9310      1.00000
      2      -8.9550      1.00000
      3      -7.5799      1.00000
      4      -5.7128      1.00000
      5      -3.2026      1.00000
      6      -0.5031      1.00000
      7       2.7867      1.00303
      8       5.5371     -0.00000
      9       6.1891     -0.00000
     10       8.3732     -0.00000
     11       8.7567      0.00000
     12       9.2693      0.00000
     13       9.7194      0.00000
     14      10.8035      0.00000
     15      12.2725      0.00000
     16      12.6264      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6919      1.00000
      2      -7.7119      1.00000
      3      -6.3304      1.00000
      4      -4.4585      1.00000
      5      -1.9369      1.00000
      6       0.7187      1.00000
      7       3.7736     -0.00054
      8       4.9973     -0.00000
      9       5.9633     -0.00000
     10       6.7291     -0.00000
     11       7.1832     -0.00000
     12       7.3372     -0.00000
     13       8.7954      0.00000
     14       9.7308      0.00000
     15       9.9803      0.00000
     16      10.8885      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6919      1.00000
      2      -7.7119      1.00000
      3      -6.3304      1.00000
      4      -4.4585      1.00000
      5      -1.9369      1.00000
      6       0.7187      1.00000
      7       3.7736     -0.00054
      8       4.9973     -0.00000
      9       5.9633     -0.00000
     10       6.7291     -0.00000
     11       7.1832     -0.00000
     12       7.3372     -0.00000
     13       8.7954      0.00000
     14       9.7308      0.00000
     15       9.9803      0.00000
     16      10.8861      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6919      1.00000
      2      -7.7119      1.00000
      3      -6.3304      1.00000
      4      -4.4585      1.00000
      5      -1.9369      1.00000
      6       0.7187      1.00000
      7       3.7736     -0.00054
      8       4.9973     -0.00000
      9       5.9633     -0.00000
     10       6.7291     -0.00000
     11       7.1832     -0.00000
     12       7.3372     -0.00000
     13       8.7954      0.00000
     14       9.7308      0.00000
     15       9.9803      0.00000
     16      10.8861      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9540      1.00000
      2      -5.9676      1.00000
      3      -4.5795      1.00000
      4      -2.7133      1.00000
      5      -0.2593      1.00000
      6       1.1599      1.00000
      7       2.0907      1.00000
      8       2.8654      1.01166
      9       3.7701     -0.00059
     10       5.4623     -0.00000
     11       5.7481     -0.00000
     12       7.7447     -0.00000
     13       8.2249     -0.00000
     14       8.6931     -0.00000
     15       9.9686      0.00000
     16      10.8205      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9540      1.00000
      2      -5.9676      1.00000
      3      -4.5795      1.00000
      4      -2.7133      1.00000
      5      -0.2593      1.00000
      6       1.1599      1.00000
      7       2.0907      1.00000
      8       2.8654      1.01166
      9       3.7701     -0.00059
     10       5.4623     -0.00000
     11       5.7481     -0.00000
     12       7.7447     -0.00000
     13       8.2249     -0.00000
     14       8.6931     -0.00000
     15       9.9686      0.00000
     16      10.9011      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9540      1.00000
      2      -5.9676      1.00000
      3      -4.5795      1.00000
      4      -2.7133      1.00000
      5      -0.2593      1.00000
      6       1.1599      1.00000
      7       2.0907      1.00000
      8       2.8654      1.01166
      9       3.7701     -0.00059
     10       5.4623     -0.00000
     11       5.7481     -0.00000
     12       7.7447     -0.00000
     13       8.2249     -0.00000
     14       8.6931     -0.00000
     15       9.9686      0.00000
     16      10.8240      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7138      1.00000
      2      -3.7225      1.00000
      3      -2.3482      1.00000
      4      -1.9836      1.00000
      5      -1.0840      1.00000
      6      -0.5379      1.00000
      7       0.5758      1.00000
      8       2.1919      1.00000
      9       2.5957      1.00002
     10       4.6683     -0.00000
     11       4.8952     -0.00000
     12       7.1661     -0.00000
     13       7.6753     -0.00000
     14       9.8145      0.00000
     15       9.9940      0.00000
     16      10.5018      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7138      1.00000
      2      -3.7225      1.00000
      3      -2.3482      1.00000
      4      -1.9836      1.00000
      5      -1.0840      1.00000
      6      -0.5379      1.00000
      7       0.5758      1.00000
      8       2.1919      1.00000
      9       2.5957      1.00002
     10       4.6683     -0.00000
     11       4.8952     -0.00000
     12       7.1661     -0.00000
     13       7.6753     -0.00000
     14       9.8145      0.00000
     15       9.9941      0.00000
     16      10.5187      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7138      1.00000
      2      -3.7225      1.00000
      3      -2.3482      1.00000
      4      -1.9836      1.00000
      5      -1.0840      1.00000
      6      -0.5379      1.00000
      7       0.5758      1.00000
      8       2.1919      1.00000
      9       2.5957      1.00002
     10       4.6683     -0.00000
     11       4.8952     -0.00000
     12       7.1661     -0.00000
     13       7.6753     -0.00000
     14       9.8145      0.00000
     15       9.9938      0.00000
     16      10.5171      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1786      1.00000
      2      -9.2035      1.00000
      3      -7.8296      1.00000
      4      -5.9640      1.00000
      5      -3.4578      1.00000
      6      -0.7519      1.00000
      7       2.5475      1.00001
      8       5.3384     -0.00000
      9       5.9875     -0.00000
     10       8.4957     -0.00000
     11       8.5671     -0.00000
     12      10.9458      0.00000
     13      10.9863      0.00000
     14      11.5245      0.00000
     15      11.6854      0.00000
     16      12.5893      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1786      1.00000
      2      -9.2035      1.00000
      3      -7.8296      1.00000
      4      -5.9640      1.00000
      5      -3.4578      1.00000
      6      -0.7519      1.00000
      7       2.5475      1.00001
      8       5.3384     -0.00000
      9       5.9875     -0.00000
     10       8.4957     -0.00000
     11       8.5671     -0.00000
     12      10.9458      0.00000
     13      10.9863      0.00000
     14      11.5245      0.00000
     15      11.6855      0.00000
     16      12.5471      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1786      1.00000
      2      -9.2035      1.00000
      3      -7.8296      1.00000
      4      -5.9640      1.00000
      5      -3.4578      1.00000
      6      -0.7519      1.00000
      7       2.5475      1.00001
      8       5.3384     -0.00000
      9       5.9875     -0.00000
     10       8.4957     -0.00000
     11       8.5671     -0.00000
     12      10.9458      0.00000
     13      10.9863      0.00000
     14      11.5245      0.00000
     15      11.6857      0.00000
     16      12.5703      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1876      1.00000
      2      -8.2094      1.00000
      3      -6.8304      1.00000
      4      -4.9600      1.00000
      5      -2.4407      1.00000
      6       0.2376      1.00000
      7       3.4702     -0.03444
      8       6.0157     -0.00000
      9       6.7290     -0.00000
     10       7.2676     -0.00000
     11       7.9118     -0.00000
     12       8.9482      0.00000
     13       9.1582      0.00000
     14       9.6017      0.00000
     15       9.8013      0.00000
     16      10.2464      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1876      1.00000
      2      -8.2094      1.00000
      3      -6.8304      1.00000
      4      -4.9600      1.00000
      5      -2.4407      1.00000
      6       0.2376      1.00000
      7       3.4702     -0.03444
      8       6.0157     -0.00000
      9       6.7290     -0.00000
     10       7.2676     -0.00000
     11       7.9118     -0.00000
     12       8.9482      0.00000
     13       9.1582      0.00000
     14       9.6017      0.00000
     15       9.8013      0.00000
     16      10.2464      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1876      1.00000
      2      -8.2094      1.00000
      3      -6.8304      1.00000
      4      -4.9600      1.00000
      5      -2.4407      1.00000
      6       0.2376      1.00000
      7       3.4702     -0.03444
      8       6.0157     -0.00000
      9       6.7290     -0.00000
     10       7.2676     -0.00000
     11       7.9118     -0.00000
     12       8.9482      0.00000
     13       9.1582      0.00000
     14       9.6017      0.00000
     15       9.8013      0.00000
     16      10.2465      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1876      1.00000
      2      -8.2094      1.00000
      3      -6.8304      1.00000
      4      -4.9600      1.00000
      5      -2.4407      1.00000
      6       0.2376      1.00000
      7       3.4702     -0.03444
      8       6.0157     -0.00000
      9       6.7290     -0.00000
     10       7.2676     -0.00000
     11       7.9118     -0.00000
     12       8.9482      0.00000
     13       9.1582      0.00000
     14       9.6017      0.00000
     15       9.8013      0.00000
     16      10.2464      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1876      1.00000
      2      -8.2094      1.00000
      3      -6.8304      1.00000
      4      -4.9600      1.00000
      5      -2.4407      1.00000
      6       0.2376      1.00000
      7       3.4702     -0.03444
      8       6.0157     -0.00000
      9       6.7290     -0.00000
     10       7.2676     -0.00000
     11       7.9118     -0.00000
     12       8.9482      0.00000
     13       9.1582      0.00000
     14       9.6017      0.00000
     15       9.8013      0.00000
     16      10.2465      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1876      1.00000
      2      -8.2094      1.00000
      3      -6.8304      1.00000
      4      -4.9600      1.00000
      5      -2.4407      1.00000
      6       0.2376      1.00000
      7       3.4702     -0.03444
      8       6.0157     -0.00000
      9       6.7290     -0.00000
     10       7.2676     -0.00000
     11       7.9118     -0.00000
     12       8.9482      0.00000
     13       9.1582      0.00000
     14       9.6017      0.00000
     15       9.8013      0.00000
     16      10.2464      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6991      1.00000
      2      -6.7157      1.00000
      3      -5.3299      1.00000
      4      -3.4584      1.00000
      5      -0.9463      1.00000
      6       1.6230      1.00000
      7       3.1494      0.84448
      8       4.2148     -0.00000
      9       5.1623     -0.00000
     10       5.6045     -0.00000
     11       7.1576     -0.00000
     12       7.5096     -0.00000
     13       8.0494     -0.00000
     14       8.4775     -0.00000
     15       9.0306      0.00000
     16       9.6553      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6991      1.00000
      2      -6.7157      1.00000
      3      -5.3299      1.00000
      4      -3.4584      1.00000
      5      -0.9463      1.00000
      6       1.6230      1.00000
      7       3.1494      0.84448
      8       4.2148     -0.00000
      9       5.1623     -0.00000
     10       5.6045     -0.00000
     11       7.1576     -0.00000
     12       7.5096     -0.00000
     13       8.0494     -0.00000
     14       8.4775     -0.00000
     15       9.0306      0.00000
     16       9.6553      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6991      1.00000
      2      -6.7157      1.00000
      3      -5.3299      1.00000
      4      -3.4584      1.00000
      5      -0.9463      1.00000
      6       1.6230      1.00000
      7       3.1494      0.84448
      8       4.2149     -0.00000
      9       5.1623     -0.00000
     10       5.6045     -0.00000
     11       7.1576     -0.00000
     12       7.5096     -0.00000
     13       8.0494     -0.00000
     14       8.4775     -0.00000
     15       9.0306      0.00000
     16       9.6553      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6991      1.00000
      2      -6.7157      1.00000
      3      -5.3299      1.00000
      4      -3.4584      1.00000
      5      -0.9463      1.00000
      6       1.6230      1.00000
      7       3.1494      0.84448
      8       4.2148     -0.00000
      9       5.1623     -0.00000
     10       5.6045     -0.00000
     11       7.1576     -0.00000
     12       7.5096     -0.00000
     13       8.0494     -0.00000
     14       8.4775     -0.00000
     15       9.0306      0.00000
     16       9.6553      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6991      1.00000
      2      -6.7157      1.00000
      3      -5.3299      1.00000
      4      -3.4584      1.00000
      5      -0.9463      1.00000
      6       1.6230      1.00000
      7       3.1494      0.84448
      8       4.2149     -0.00000
      9       5.1623     -0.00000
     10       5.6045     -0.00000
     11       7.1576     -0.00000
     12       7.5096     -0.00000
     13       8.0494     -0.00000
     14       8.4775     -0.00000
     15       9.0306      0.00000
     16       9.6552      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6991      1.00000
      2      -6.7157      1.00000
      3      -5.3299      1.00000
      4      -3.4584      1.00000
      5      -0.9463      1.00000
      6       1.6230      1.00000
      7       3.1494      0.84448
      8       4.2148     -0.00000
      9       5.1623     -0.00000
     10       5.6045     -0.00000
     11       7.1576     -0.00000
     12       7.5096     -0.00000
     13       8.0494     -0.00000
     14       8.4775     -0.00000
     15       9.0306      0.00000
     16       9.6553      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.7091      1.00000
      2      -4.7196      1.00000
      3      -3.3318      1.00000
      4      -1.4978      1.00000
      5      -0.2900      1.00000
      6       0.4702      1.00000
      7       1.3405      1.00000
      8       2.4144      1.00000
      9       3.7941     -0.00032
     10       4.0893     -0.00000
     11       6.2665     -0.00000
     12       6.7395     -0.00000
     13       7.6950     -0.00000
     14       8.4554     -0.00000
     15       8.9455      0.00000
     16       9.4988      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.7091      1.00000
      2      -4.7196      1.00000
      3      -3.3318      1.00000
      4      -1.4978      1.00000
      5      -0.2900      1.00000
      6       0.4702      1.00000
      7       1.3405      1.00000
      8       2.4144      1.00000
      9       3.7941     -0.00032
     10       4.0893     -0.00000
     11       6.2665     -0.00000
     12       6.7395     -0.00000
     13       7.6950     -0.00000
     14       8.4553     -0.00000
     15       8.9471      0.00000
     16       9.6539      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.7091      1.00000
      2      -4.7196      1.00000
      3      -3.3318      1.00000
      4      -1.4978      1.00000
      5      -0.2900      1.00000
      6       0.4702      1.00000
      7       1.3405      1.00000
      8       2.4144      1.00000
      9       3.7941     -0.00032
     10       4.0893     -0.00000
     11       6.2665     -0.00000
     12       6.7395     -0.00000
     13       7.6950     -0.00000
     14       8.4553     -0.00000
     15       8.9455      0.00000
     16       9.4070      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.7091      1.00000
      2      -4.7196      1.00000
      3      -3.3318      1.00000
      4      -1.4978      1.00000
      5      -0.2900      1.00000
      6       0.4702      1.00000
      7       1.3405      1.00000
      8       2.4144      1.00000
      9       3.7941     -0.00032
     10       4.0893     -0.00000
     11       6.2665     -0.00000
     12       6.7395     -0.00000
     13       7.6950     -0.00000
     14       8.4553     -0.00000
     15       8.9455      0.00000
     16       9.4101      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.7091      1.00000
      2      -4.7196      1.00000
      3      -3.3318      1.00000
      4      -1.4978      1.00000
      5      -0.2900      1.00000
      6       0.4702      1.00000
      7       1.3405      1.00000
      8       2.4144      1.00000
      9       3.7941     -0.00032
     10       4.0893     -0.00000
     11       6.2665     -0.00000
     12       6.7395     -0.00000
     13       7.6950     -0.00000
     14       8.4553     -0.00000
     15       8.9455      0.00000
     16       9.4066      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.7091      1.00000
      2      -4.7196      1.00000
      3      -3.3318      1.00000
      4      -1.4978      1.00000
      5      -0.2900      1.00000
      6       0.4702      1.00000
      7       1.3405      1.00000
      8       2.4144      1.00000
      9       3.7941     -0.00032
     10       4.0893     -0.00000
     11       6.2665     -0.00000
     12       6.7395     -0.00000
     13       7.6950     -0.00000
     14       8.4553     -0.00000
     15       8.9455      0.00000
     16       9.4064      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.2316      1.00000
      2      -3.2060      1.00000
      3      -2.2363      1.00000
      4      -2.2355      1.00000
      5      -1.0919      1.00000
      6      -0.6962      1.00000
      7       0.8158      1.00000
      8       1.5807      1.00000
      9       3.6079     -0.01309
     10       3.7653     -0.00067
     11       5.8264     -0.00000
     12       6.2249     -0.00000
     13       7.3510     -0.00000
     14       8.1794     -0.00000
     15       9.0457      0.00000
     16       9.3186      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2316      1.00000
      2      -3.2060      1.00000
      3      -2.2363      1.00000
      4      -2.2355      1.00000
      5      -1.0919      1.00000
      6      -0.6962      1.00000
      7       0.8158      1.00000
      8       1.5807      1.00000
      9       3.6079     -0.01309
     10       3.7652     -0.00067
     11       5.8264     -0.00000
     12       6.2249     -0.00000
     13       7.3510     -0.00000
     14       8.1794     -0.00000
     15       9.0457      0.00000
     16       9.3158      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2316      1.00000
      2      -3.2060      1.00000
      3      -2.2363      1.00000
      4      -2.2355      1.00000
      5      -1.0919      1.00000
      6      -0.6962      1.00000
      7       0.8158      1.00000
      8       1.5807      1.00000
      9       3.6079     -0.01309
     10       3.7652     -0.00067
     11       5.8264     -0.00000
     12       6.2249     -0.00000
     13       7.3510     -0.00000
     14       8.1794     -0.00000
     15       9.0457      0.00000
     16       9.3170      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9471      1.00000
      2      -6.9650      1.00000
      3      -5.5801      1.00000
      4      -3.7082      1.00000
      5      -1.1889      1.00000
      6       1.4358      1.00000
      7       4.3423     -0.00000
      8       5.4326     -0.00000
      9       5.8393     -0.00000
     10       6.4794     -0.00000
     11       6.7990     -0.00000
     12       7.3065     -0.00000
     13       7.7850     -0.00000
     14       7.9002     -0.00000
     15       8.0145     -0.00000
     16       9.4058      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9471      1.00000
      2      -6.9650      1.00000
      3      -5.5801      1.00000
      4      -3.7082      1.00000
      5      -1.1889      1.00000
      6       1.4358      1.00000
      7       4.3423     -0.00000
      8       5.4326     -0.00000
      9       5.8393     -0.00000
     10       6.4794     -0.00000
     11       6.7990     -0.00000
     12       7.3065     -0.00000
     13       7.7850     -0.00000
     14       7.9002     -0.00000
     15       8.0145     -0.00000
     16       9.4111      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9471      1.00000
      2      -6.9650      1.00000
      3      -5.5801      1.00000
      4      -3.7082      1.00000
      5      -1.1889      1.00000
      6       1.4358      1.00000
      7       4.3423     -0.00000
      8       5.4326     -0.00000
      9       5.8393     -0.00000
     10       6.4794     -0.00000
     11       6.7990     -0.00000
     12       7.3065     -0.00000
     13       7.7850     -0.00000
     14       7.9002     -0.00000
     15       8.0145     -0.00000
     16       9.4066      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.2059      1.00000
      2      -5.2189      1.00000
      3      -3.8292      1.00000
      4      -1.9721      1.00000
      5       0.4545      1.00000
      6       1.8886      1.00000
      7       2.7682      1.00210
      8       3.5180     -0.03226
      9       4.4316     -0.00000
     10       4.5829     -0.00000
     11       5.4850     -0.00000
     12       6.0612     -0.00000
     13       6.6794     -0.00000
     14       7.1665     -0.00000
     15       8.4666     -0.00000
     16       8.8367      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.2059      1.00000
      2      -5.2189      1.00000
      3      -3.8292      1.00000
      4      -1.9721      1.00000
      5       0.4545      1.00000
      6       1.8886      1.00000
      7       2.7682      1.00210
      8       3.5180     -0.03225
      9       4.4316     -0.00000
     10       4.5829     -0.00000
     11       5.4850     -0.00000
     12       6.0612     -0.00000
     13       6.6794     -0.00000
     14       7.1665     -0.00000
     15       8.4663     -0.00000
     16       8.8365      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.2059      1.00000
      2      -5.2189      1.00000
      3      -3.8292      1.00000
      4      -1.9721      1.00000
      5       0.4545      1.00000
      6       1.8886      1.00000
      7       2.7682      1.00210
      8       3.5180     -0.03225
      9       4.4316     -0.00000
     10       4.5829     -0.00000
     11       5.4850     -0.00000
     12       6.0612     -0.00000
     13       6.6794     -0.00000
     14       7.1665     -0.00000
     15       8.4659     -0.00000
     16       8.8320      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.2059      1.00000
      2      -5.2189      1.00000
      3      -3.8292      1.00000
      4      -1.9721      1.00000
      5       0.4545      1.00000
      6       1.8886      1.00000
      7       2.7682      1.00210
      8       3.5180     -0.03225
      9       4.4316     -0.00000
     10       4.5829     -0.00000
     11       5.4850     -0.00000
     12       6.0612     -0.00000
     13       6.6794     -0.00000
     14       7.1665     -0.00000
     15       8.4655     -0.00000
     16       8.8325      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.2059      1.00000
      2      -5.2189      1.00000
      3      -3.8292      1.00000
      4      -1.9721      1.00000
      5       0.4545      1.00000
      6       1.8886      1.00000
      7       2.7682      1.00210
      8       3.5180     -0.03225
      9       4.4316     -0.00000
     10       4.5829     -0.00000
     11       5.4850     -0.00000
     12       6.0612     -0.00000
     13       6.6794     -0.00000
     14       7.1665     -0.00000
     15       8.4660     -0.00000
     16       8.8393      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.2059      1.00000
      2      -5.2189      1.00000
      3      -3.8292      1.00000
      4      -1.9721      1.00000
      5       0.4545      1.00000
      6       1.8886      1.00000
      7       2.7682      1.00210
      8       3.5180     -0.03225
      9       4.4316     -0.00000
     10       4.5829     -0.00000
     11       5.4850     -0.00000
     12       6.0612     -0.00000
     13       6.6794     -0.00000
     14       7.1665     -0.00000
     15       8.4762     -0.00000
     16       8.8489      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9610      1.00000
      2      -2.9746      1.00000
      3      -1.6061      1.00000
      4      -1.2304      1.00000
      5      -0.3511      1.00000
      6       0.1793      1.00000
      7       1.3023      1.00000
      8       2.8168      1.00534
      9       3.1774      0.75444
     10       4.0597     -0.00000
     11       4.8281     -0.00000
     12       5.6192     -0.00000
     13       5.8974     -0.00000
     14       6.7821     -0.00000
     15       7.9243     -0.00000
     16       8.2764     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9610      1.00000
      2      -2.9746      1.00000
      3      -1.6061      1.00000
      4      -1.2304      1.00000
      5      -0.3511      1.00000
      6       0.1793      1.00000
      7       1.3023      1.00000
      8       2.8168      1.00534
      9       3.1774      0.75446
     10       4.0597     -0.00000
     11       4.8281     -0.00000
     12       5.6192     -0.00000
     13       5.8973     -0.00000
     14       6.7821     -0.00000
     15       7.9243     -0.00000
     16       8.3260     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9610      1.00000
      2      -2.9746      1.00000
      3      -1.6061      1.00000
      4      -1.2304      1.00000
      5      -0.3511      1.00000
      6       0.1793      1.00000
      7       1.3023      1.00000
      8       2.8168      1.00535
      9       3.1774      0.75449
     10       4.0597     -0.00000
     11       4.8281     -0.00000
     12       5.6192     -0.00000
     13       5.8973     -0.00000
     14       6.7821     -0.00000
     15       7.9243     -0.00000
     16       8.3591     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9610      1.00000
      2      -2.9746      1.00000
      3      -1.6061      1.00000
      4      -1.2304      1.00000
      5      -0.3511      1.00000
      6       0.1793      1.00000
      7       1.3023      1.00000
      8       2.8168      1.00534
      9       3.1774      0.75443
     10       4.0597     -0.00000
     11       4.8281     -0.00000
     12       5.6192     -0.00000
     13       5.8973     -0.00000
     14       6.7821     -0.00000
     15       7.9243     -0.00000
     16       8.2946     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9610      1.00000
      2      -2.9746      1.00000
      3      -1.6061      1.00000
      4      -1.2304      1.00000
      5      -0.3511      1.00000
      6       0.1793      1.00000
      7       1.3023      1.00000
      8       2.8168      1.00534
      9       3.1774      0.75449
     10       4.0597     -0.00000
     11       4.8281     -0.00000
     12       5.6192     -0.00000
     13       5.8973     -0.00000
     14       6.7821     -0.00000
     15       7.9243     -0.00000
     16       8.2757     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9610      1.00000
      2      -2.9746      1.00000
      3      -1.6061      1.00000
      4      -1.2304      1.00000
      5      -0.3511      1.00000
      6       0.1793      1.00000
      7       1.3023      1.00000
      8       2.8168      1.00534
      9       3.1774      0.75446
     10       4.0597     -0.00000
     11       4.8281     -0.00000
     12       5.6192     -0.00000
     13       5.8974     -0.00000
     14       6.7821     -0.00000
     15       7.9243     -0.00000
     16       8.3806     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.2084      1.00000
      2      -3.2224      1.00000
      3      -1.8419      1.00000
      4      -0.0667      1.00000
      5       1.1858      1.00000
      6       1.1930      1.00000
      7       1.7583      1.00000
      8       2.1605      1.00000
      9       2.9217      1.02328
     10       3.4297     -0.01854
     11       4.2064     -0.00000
     12       5.3078     -0.00000
     13       5.3509     -0.00000
     14       6.0176     -0.00000
     15       7.8886     -0.00000
     16       7.9371     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.2084      1.00000
      2      -3.2224      1.00000
      3      -1.8419      1.00000
      4      -0.0667      1.00000
      5       1.1858      1.00000
      6       1.1930      1.00000
      7       1.7583      1.00000
      8       2.1605      1.00000
      9       2.9217      1.02328
     10       3.4297     -0.01855
     11       4.2064     -0.00000
     12       5.3078     -0.00000
     13       5.3509     -0.00000
     14       6.0176     -0.00000
     15       7.8882     -0.00000
     16       7.9367     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.2084      1.00000
      2      -3.2224      1.00000
      3      -1.8419      1.00000
      4      -0.0667      1.00000
      5       1.1858      1.00000
      6       1.1930      1.00000
      7       1.7583      1.00000
      8       2.1605      1.00000
      9       2.9217      1.02328
     10       3.4297     -0.01855
     11       4.2064     -0.00000
     12       5.3078     -0.00000
     13       5.3509     -0.00000
     14       6.0176     -0.00000
     15       7.8895     -0.00000
     16       7.9367     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.7304      1.00000
      2      -1.7016      1.00000
      3      -0.7745      1.00000
      4      -0.7339      1.00000
      5       0.3583      1.00000
      6       0.7272      1.00000
      7       0.9851      1.00000
      8       1.7633      1.00000
      9       2.3158      1.00000
     10       2.5783      1.00001
     11       3.9083     -0.00001
     12       5.2105     -0.00000
     13       5.4589     -0.00000
     14       5.6147     -0.00000
     15       7.3068     -0.00000
     16       7.6385     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7304      1.00000
      2      -1.7016      1.00000
      3      -0.7745      1.00000
      4      -0.7339      1.00000
      5       0.3583      1.00000
      6       0.7272      1.00000
      7       0.9851      1.00000
      8       1.7633      1.00000
      9       2.3158      1.00000
     10       2.5783      1.00001
     11       3.9083     -0.00001
     12       5.2105     -0.00000
     13       5.4589     -0.00000
     14       5.6147     -0.00000
     15       7.3068     -0.00000
     16       7.6556     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7304      1.00000
      2      -1.7016      1.00000
      3      -0.7745      1.00000
      4      -0.7339      1.00000
      5       0.3583      1.00000
      6       0.7272      1.00000
      7       0.9851      1.00000
      8       1.7633      1.00000
      9       2.3158      1.00000
     10       2.5783      1.00001
     11       3.9083     -0.00001
     12       5.2105     -0.00000
     13       5.4589     -0.00000
     14       5.6147     -0.00000
     15       7.3068     -0.00000
     16       7.6459     -0.00000
 Fermi energy:         3.2403360425

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9215      1.00000
      2      -9.9484      1.00000
      3      -8.5784      1.00000
      4      -6.7178      1.00000
      5      -4.2266      1.00000
      6      -1.5028      1.00000
      7       1.7981      1.00000
      8       4.6959     -0.00000
      9       5.3681     -0.00000
     10       7.9191     -0.00000
     11       8.0203     -0.00000
     12      11.8921      0.00000
     13      12.2203      0.00000
     14      16.0241      0.00000
     15      16.0311      0.00000
     16      16.0774      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6739      1.00000
      2      -9.7001      1.00000
      3      -8.3288      1.00000
      4      -6.4664      1.00000
      5      -3.9698      1.00000
      6      -1.2520      1.00000
      7       2.0523      1.00000
      8       4.9137     -0.00000
      9       5.5757     -0.00000
     10       8.1182     -0.00000
     11       8.2156     -0.00000
     12      12.0242      0.00000
     13      12.3131      0.00000
     14      12.8008      0.00000
     15      13.5951      0.00000
     16      14.1437      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6739      1.00000
      2      -9.7001      1.00000
      3      -8.3288      1.00000
      4      -6.4664      1.00000
      5      -3.9698      1.00000
      6      -1.2520      1.00000
      7       2.0523      1.00000
      8       4.9137     -0.00000
      9       5.5757     -0.00000
     10       8.1182     -0.00000
     11       8.2156     -0.00000
     12      12.0242      0.00000
     13      12.3131      0.00000
     14      12.8008      0.00000
     15      13.5951      0.00000
     16      14.1400      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6739      1.00000
      2      -9.7001      1.00000
      3      -8.3288      1.00000
      4      -6.4664      1.00000
      5      -3.9698      1.00000
      6      -1.2520      1.00000
      7       2.0523      1.00000
      8       4.9137     -0.00000
      9       5.5757     -0.00000
     10       8.1182     -0.00000
     11       8.2156     -0.00000
     12      12.0242      0.00000
     13      12.3131      0.00000
     14      12.8008      0.00000
     15      13.5951      0.00000
     16      14.1410      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9310      1.00000
      2      -8.9550      1.00000
      3      -7.5799      1.00000
      4      -5.7128      1.00000
      5      -3.2026      1.00000
      6      -0.5031      1.00000
      7       2.7867      1.00303
      8       5.5371     -0.00000
      9       6.1891     -0.00000
     10       8.3732     -0.00000
     11       8.7567      0.00000
     12       9.2693      0.00000
     13       9.7194      0.00000
     14      10.8035      0.00000
     15      12.2734      0.00000
     16      12.6236      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9310      1.00000
      2      -8.9550      1.00000
      3      -7.5799      1.00000
      4      -5.7128      1.00000
      5      -3.2026      1.00000
      6      -0.5031      1.00000
      7       2.7867      1.00303
      8       5.5371     -0.00000
      9       6.1891     -0.00000
     10       8.3732     -0.00000
     11       8.7567      0.00000
     12       9.2693      0.00000
     13       9.7194      0.00000
     14      10.8035      0.00000
     15      12.2724      0.00000
     16      12.6262      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9310      1.00000
      2      -8.9550      1.00000
      3      -7.5799      1.00000
      4      -5.7128      1.00000
      5      -3.2026      1.00000
      6      -0.5031      1.00000
      7       2.7867      1.00303
      8       5.5371     -0.00000
      9       6.1891     -0.00000
     10       8.3732     -0.00000
     11       8.7567      0.00000
     12       9.2693      0.00000
     13       9.7194      0.00000
     14      10.8035      0.00000
     15      12.2723      0.00000
     16      12.6261      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6919      1.00000
      2      -7.7119      1.00000
      3      -6.3304      1.00000
      4      -4.4585      1.00000
      5      -1.9369      1.00000
      6       0.7187      1.00000
      7       3.7736     -0.00054
      8       4.9973     -0.00000
      9       5.9633     -0.00000
     10       6.7291     -0.00000
     11       7.1832     -0.00000
     12       7.3372     -0.00000
     13       8.7954      0.00000
     14       9.7308      0.00000
     15       9.9803      0.00000
     16      10.8861      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6919      1.00000
      2      -7.7119      1.00000
      3      -6.3304      1.00000
      4      -4.4585      1.00000
      5      -1.9369      1.00000
      6       0.7187      1.00000
      7       3.7736     -0.00054
      8       4.9973     -0.00000
      9       5.9633     -0.00000
     10       6.7291     -0.00000
     11       7.1832     -0.00000
     12       7.3372     -0.00000
     13       8.7954      0.00000
     14       9.7308      0.00000
     15       9.9803      0.00000
     16      10.8861      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6919      1.00000
      2      -7.7119      1.00000
      3      -6.3304      1.00000
      4      -4.4585      1.00000
      5      -1.9369      1.00000
      6       0.7187      1.00000
      7       3.7736     -0.00054
      8       4.9973     -0.00000
      9       5.9633     -0.00000
     10       6.7291     -0.00000
     11       7.1832     -0.00000
     12       7.3372     -0.00000
     13       8.7954      0.00000
     14       9.7308      0.00000
     15       9.9803      0.00000
     16      10.8861      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9540      1.00000
      2      -5.9676      1.00000
      3      -4.5795      1.00000
      4      -2.7133      1.00000
      5      -0.2593      1.00000
      6       1.1599      1.00000
      7       2.0907      1.00000
      8       2.8654      1.01166
      9       3.7701     -0.00059
     10       5.4623     -0.00000
     11       5.7481     -0.00000
     12       7.7447     -0.00000
     13       8.2249     -0.00000
     14       8.6931     -0.00000
     15       9.9686      0.00000
     16      10.8052      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9540      1.00000
      2      -5.9676      1.00000
      3      -4.5795      1.00000
      4      -2.7133      1.00000
      5      -0.2593      1.00000
      6       1.1599      1.00000
      7       2.0907      1.00000
      8       2.8654      1.01166
      9       3.7701     -0.00059
     10       5.4623     -0.00000
     11       5.7481     -0.00000
     12       7.7447     -0.00000
     13       8.2249     -0.00000
     14       8.6931     -0.00000
     15       9.9686      0.00000
     16      10.8613      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9540      1.00000
      2      -5.9676      1.00000
      3      -4.5795      1.00000
      4      -2.7133      1.00000
      5      -0.2593      1.00000
      6       1.1599      1.00000
      7       2.0907      1.00000
      8       2.8654      1.01166
      9       3.7701     -0.00059
     10       5.4623     -0.00000
     11       5.7481     -0.00000
     12       7.7447     -0.00000
     13       8.2249     -0.00000
     14       8.6931     -0.00000
     15       9.9686      0.00000
     16      10.9257      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7138      1.00000
      2      -3.7225      1.00000
      3      -2.3482      1.00000
      4      -1.9836      1.00000
      5      -1.0840      1.00000
      6      -0.5379      1.00000
      7       0.5758      1.00000
      8       2.1919      1.00000
      9       2.5957      1.00002
     10       4.6683     -0.00000
     11       4.8952     -0.00000
     12       7.1661     -0.00000
     13       7.6753     -0.00000
     14       9.8145      0.00000
     15       9.9942      0.00000
     16      10.5012      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7138      1.00000
      2      -3.7225      1.00000
      3      -2.3482      1.00000
      4      -1.9836      1.00000
      5      -1.0840      1.00000
      6      -0.5379      1.00000
      7       0.5758      1.00000
      8       2.1919      1.00000
      9       2.5957      1.00002
     10       4.6683     -0.00000
     11       4.8952     -0.00000
     12       7.1661     -0.00000
     13       7.6753     -0.00000
     14       9.8145      0.00000
     15       9.9943      0.00000
     16      10.3918      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7138      1.00000
      2      -3.7225      1.00000
      3      -2.3482      1.00000
      4      -1.9836      1.00000
      5      -1.0840      1.00000
      6      -0.5379      1.00000
      7       0.5758      1.00000
      8       2.1919      1.00000
      9       2.5957      1.00002
     10       4.6683     -0.00000
     11       4.8952     -0.00000
     12       7.1661     -0.00000
     13       7.6753     -0.00000
     14       9.8145      0.00000
     15       9.9939      0.00000
     16      10.5083      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1786      1.00000
      2      -9.2035      1.00000
      3      -7.8296      1.00000
      4      -5.9640      1.00000
      5      -3.4578      1.00000
      6      -0.7519      1.00000
      7       2.5475      1.00001
      8       5.3384     -0.00000
      9       5.9875     -0.00000
     10       8.4957     -0.00000
     11       8.5671     -0.00000
     12      10.9458      0.00000
     13      10.9863      0.00000
     14      11.5245      0.00000
     15      11.6856      0.00000
     16      12.5566      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1786      1.00000
      2      -9.2035      1.00000
      3      -7.8296      1.00000
      4      -5.9640      1.00000
      5      -3.4578      1.00000
      6      -0.7519      1.00000
      7       2.5475      1.00001
      8       5.3384     -0.00000
      9       5.9875     -0.00000
     10       8.4957     -0.00000
     11       8.5671     -0.00000
     12      10.9458      0.00000
     13      10.9863      0.00000
     14      11.5245      0.00000
     15      11.6854      0.00000
     16      12.5697      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1786      1.00000
      2      -9.2035      1.00000
      3      -7.8296      1.00000
      4      -5.9640      1.00000
      5      -3.4578      1.00000
      6      -0.7519      1.00000
      7       2.5475      1.00001
      8       5.3384     -0.00000
      9       5.9875     -0.00000
     10       8.4957     -0.00000
     11       8.5671     -0.00000
     12      10.9458      0.00000
     13      10.9863      0.00000
     14      11.5245      0.00000
     15      11.6855      0.00000
     16      12.5392      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1876      1.00000
      2      -8.2094      1.00000
      3      -6.8304      1.00000
      4      -4.9600      1.00000
      5      -2.4407      1.00000
      6       0.2376      1.00000
      7       3.4702     -0.03444
      8       6.0157     -0.00000
      9       6.7290     -0.00000
     10       7.2676     -0.00000
     11       7.9118     -0.00000
     12       8.9482      0.00000
     13       9.1582      0.00000
     14       9.6017      0.00000
     15       9.8013      0.00000
     16      10.2468      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1876      1.00000
      2      -8.2094      1.00000
      3      -6.8304      1.00000
      4      -4.9600      1.00000
      5      -2.4407      1.00000
      6       0.2376      1.00000
      7       3.4702     -0.03444
      8       6.0157     -0.00000
      9       6.7290     -0.00000
     10       7.2676     -0.00000
     11       7.9118     -0.00000
     12       8.9482      0.00000
     13       9.1582      0.00000
     14       9.6017      0.00000
     15       9.8013      0.00000
     16      10.2467      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1876      1.00000
      2      -8.2094      1.00000
      3      -6.8304      1.00000
      4      -4.9600      1.00000
      5      -2.4407      1.00000
      6       0.2376      1.00000
      7       3.4702     -0.03444
      8       6.0157     -0.00000
      9       6.7290     -0.00000
     10       7.2676     -0.00000
     11       7.9118     -0.00000
     12       8.9482      0.00000
     13       9.1582      0.00000
     14       9.6017      0.00000
     15       9.8013      0.00000
     16      10.2465      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1876      1.00000
      2      -8.2094      1.00000
      3      -6.8304      1.00000
      4      -4.9600      1.00000
      5      -2.4407      1.00000
      6       0.2376      1.00000
      7       3.4702     -0.03444
      8       6.0157     -0.00000
      9       6.7290     -0.00000
     10       7.2676     -0.00000
     11       7.9118     -0.00000
     12       8.9482      0.00000
     13       9.1582      0.00000
     14       9.6017      0.00000
     15       9.8013      0.00000
     16      10.2464      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1876      1.00000
      2      -8.2094      1.00000
      3      -6.8304      1.00000
      4      -4.9600      1.00000
      5      -2.4407      1.00000
      6       0.2376      1.00000
      7       3.4702     -0.03444
      8       6.0157     -0.00000
      9       6.7290     -0.00000
     10       7.2676     -0.00000
     11       7.9118     -0.00000
     12       8.9482      0.00000
     13       9.1582      0.00000
     14       9.6017      0.00000
     15       9.8013      0.00000
     16      10.2464      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1876      1.00000
      2      -8.2094      1.00000
      3      -6.8304      1.00000
      4      -4.9600      1.00000
      5      -2.4407      1.00000
      6       0.2376      1.00000
      7       3.4702     -0.03444
      8       6.0157     -0.00000
      9       6.7290     -0.00000
     10       7.2676     -0.00000
     11       7.9118     -0.00000
     12       8.9482      0.00000
     13       9.1582      0.00000
     14       9.6017      0.00000
     15       9.8013      0.00000
     16      10.2464      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6991      1.00000
      2      -6.7157      1.00000
      3      -5.3299      1.00000
      4      -3.4584      1.00000
      5      -0.9463      1.00000
      6       1.6230      1.00000
      7       3.1494      0.84448
      8       4.2148     -0.00000
      9       5.1623     -0.00000
     10       5.6045     -0.00000
     11       7.1576     -0.00000
     12       7.5096     -0.00000
     13       8.0494     -0.00000
     14       8.4775     -0.00000
     15       9.0306      0.00000
     16       9.6553      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6991      1.00000
      2      -6.7157      1.00000
      3      -5.3299      1.00000
      4      -3.4584      1.00000
      5      -0.9463      1.00000
      6       1.6230      1.00000
      7       3.1494      0.84448
      8       4.2148     -0.00000
      9       5.1623     -0.00000
     10       5.6045     -0.00000
     11       7.1576     -0.00000
     12       7.5096     -0.00000
     13       8.0494     -0.00000
     14       8.4775     -0.00000
     15       9.0306      0.00000
     16       9.6554      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6991      1.00000
      2      -6.7157      1.00000
      3      -5.3299      1.00000
      4      -3.4584      1.00000
      5      -0.9463      1.00000
      6       1.6230      1.00000
      7       3.1494      0.84449
      8       4.2148     -0.00000
      9       5.1623     -0.00000
     10       5.6045     -0.00000
     11       7.1576     -0.00000
     12       7.5096     -0.00000
     13       8.0494     -0.00000
     14       8.4775     -0.00000
     15       9.0306      0.00000
     16       9.6553      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6991      1.00000
      2      -6.7157      1.00000
      3      -5.3299      1.00000
      4      -3.4584      1.00000
      5      -0.9463      1.00000
      6       1.6230      1.00000
      7       3.1494      0.84448
      8       4.2148     -0.00000
      9       5.1623     -0.00000
     10       5.6045     -0.00000
     11       7.1576     -0.00000
     12       7.5096     -0.00000
     13       8.0494     -0.00000
     14       8.4775     -0.00000
     15       9.0306      0.00000
     16       9.6553      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6991      1.00000
      2      -6.7157      1.00000
      3      -5.3299      1.00000
      4      -3.4584      1.00000
      5      -0.9463      1.00000
      6       1.6230      1.00000
      7       3.1494      0.84449
      8       4.2148     -0.00000
      9       5.1623     -0.00000
     10       5.6045     -0.00000
     11       7.1576     -0.00000
     12       7.5096     -0.00000
     13       8.0494     -0.00000
     14       8.4775     -0.00000
     15       9.0306      0.00000
     16       9.6553      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6991      1.00000
      2      -6.7157      1.00000
      3      -5.3299      1.00000
      4      -3.4584      1.00000
      5      -0.9463      1.00000
      6       1.6230      1.00000
      7       3.1494      0.84448
      8       4.2148     -0.00000
      9       5.1623     -0.00000
     10       5.6045     -0.00000
     11       7.1576     -0.00000
     12       7.5096     -0.00000
     13       8.0494     -0.00000
     14       8.4775     -0.00000
     15       9.0306      0.00000
     16       9.6553      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.7092      1.00000
      2      -4.7196      1.00000
      3      -3.3318      1.00000
      4      -1.4978      1.00000
      5      -0.2900      1.00000
      6       0.4702      1.00000
      7       1.3405      1.00000
      8       2.4144      1.00000
      9       3.7941     -0.00032
     10       4.0893     -0.00000
     11       6.2665     -0.00000
     12       6.7395     -0.00000
     13       7.6950     -0.00000
     14       8.4553     -0.00000
     15       8.9455      0.00000
     16       9.4077      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.7092      1.00000
      2      -4.7196      1.00000
      3      -3.3318      1.00000
      4      -1.4978      1.00000
      5      -0.2900      1.00000
      6       0.4702      1.00000
      7       1.3405      1.00000
      8       2.4144      1.00000
      9       3.7941     -0.00032
     10       4.0893     -0.00000
     11       6.2665     -0.00000
     12       6.7395     -0.00000
     13       7.6950     -0.00000
     14       8.4553     -0.00000
     15       8.9455      0.00000
     16       9.5712      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.7092      1.00000
      2      -4.7196      1.00000
      3      -3.3318      1.00000
      4      -1.4978      1.00000
      5      -0.2900      1.00000
      6       0.4702      1.00000
      7       1.3405      1.00000
      8       2.4144      1.00000
      9       3.7941     -0.00032
     10       4.0893     -0.00000
     11       6.2665     -0.00000
     12       6.7395     -0.00000
     13       7.6950     -0.00000
     14       8.4553     -0.00000
     15       8.9455      0.00000
     16       9.4066      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.7092      1.00000
      2      -4.7196      1.00000
      3      -3.3318      1.00000
      4      -1.4978      1.00000
      5      -0.2900      1.00000
      6       0.4702      1.00000
      7       1.3405      1.00000
      8       2.4144      1.00000
      9       3.7941     -0.00032
     10       4.0893     -0.00000
     11       6.2665     -0.00000
     12       6.7395     -0.00000
     13       7.6950     -0.00000
     14       8.4553     -0.00000
     15       8.9455      0.00000
     16       9.4065      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.7092      1.00000
      2      -4.7196      1.00000
      3      -3.3318      1.00000
      4      -1.4978      1.00000
      5      -0.2900      1.00000
      6       0.4702      1.00000
      7       1.3405      1.00000
      8       2.4144      1.00000
      9       3.7941     -0.00032
     10       4.0893     -0.00000
     11       6.2665     -0.00000
     12       6.7395     -0.00000
     13       7.6950     -0.00000
     14       8.4553     -0.00000
     15       8.9455      0.00000
     16       9.4078      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.7092      1.00000
      2      -4.7196      1.00000
      3      -3.3318      1.00000
      4      -1.4978      1.00000
      5      -0.2900      1.00000
      6       0.4702      1.00000
      7       1.3405      1.00000
      8       2.4144      1.00000
      9       3.7941     -0.00032
     10       4.0893     -0.00000
     11       6.2665     -0.00000
     12       6.7395     -0.00000
     13       7.6950     -0.00000
     14       8.4553     -0.00000
     15       8.9455      0.00000
     16       9.4486      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.2316      1.00000
      2      -3.2060      1.00000
      3      -2.2363      1.00000
      4      -2.2355      1.00000
      5      -1.0919      1.00000
      6      -0.6962      1.00000
      7       0.8158      1.00000
      8       1.5807      1.00000
      9       3.6079     -0.01309
     10       3.7652     -0.00067
     11       5.8264     -0.00000
     12       6.2249     -0.00000
     13       7.3510     -0.00000
     14       8.1794     -0.00000
     15       9.0457      0.00000
     16       9.3160      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2316      1.00000
      2      -3.2060      1.00000
      3      -2.2363      1.00000
      4      -2.2355      1.00000
      5      -1.0919      1.00000
      6      -0.6962      1.00000
      7       0.8158      1.00000
      8       1.5807      1.00000
      9       3.6079     -0.01309
     10       3.7652     -0.00067
     11       5.8264     -0.00000
     12       6.2249     -0.00000
     13       7.3510     -0.00000
     14       8.1794     -0.00000
     15       9.0457      0.00000
     16       9.3162      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2316      1.00000
      2      -3.2060      1.00000
      3      -2.2363      1.00000
      4      -2.2355      1.00000
      5      -1.0919      1.00000
      6      -0.6962      1.00000
      7       0.8158      1.00000
      8       1.5807      1.00000
      9       3.6079     -0.01309
     10       3.7653     -0.00067
     11       5.8264     -0.00000
     12       6.2249     -0.00000
     13       7.3510     -0.00000
     14       8.1794     -0.00000
     15       9.0457      0.00000
     16       9.3156      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9471      1.00000
      2      -6.9650      1.00000
      3      -5.5801      1.00000
      4      -3.7082      1.00000
      5      -1.1889      1.00000
      6       1.4358      1.00000
      7       4.3423     -0.00000
      8       5.4326     -0.00000
      9       5.8393     -0.00000
     10       6.4794     -0.00000
     11       6.7990     -0.00000
     12       7.3065     -0.00000
     13       7.7850     -0.00000
     14       7.9002     -0.00000
     15       8.0145     -0.00000
     16       9.4693      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9471      1.00000
      2      -6.9650      1.00000
      3      -5.5801      1.00000
      4      -3.7082      1.00000
      5      -1.1889      1.00000
      6       1.4358      1.00000
      7       4.3423     -0.00000
      8       5.4326     -0.00000
      9       5.8393     -0.00000
     10       6.4794     -0.00000
     11       6.7990     -0.00000
     12       7.3065     -0.00000
     13       7.7850     -0.00000
     14       7.9002     -0.00000
     15       8.0145     -0.00000
     16       9.4588      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9471      1.00000
      2      -6.9650      1.00000
      3      -5.5801      1.00000
      4      -3.7082      1.00000
      5      -1.1889      1.00000
      6       1.4358      1.00000
      7       4.3423     -0.00000
      8       5.4326     -0.00000
      9       5.8393     -0.00000
     10       6.4794     -0.00000
     11       6.7990     -0.00000
     12       7.3065     -0.00000
     13       7.7850     -0.00000
     14       7.9002     -0.00000
     15       8.0145     -0.00000
     16       9.4067      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.2059      1.00000
      2      -5.2189      1.00000
      3      -3.8292      1.00000
      4      -1.9721      1.00000
      5       0.4545      1.00000
      6       1.8886      1.00000
      7       2.7682      1.00210
      8       3.5180     -0.03225
      9       4.4316     -0.00000
     10       4.5829     -0.00000
     11       5.4850     -0.00000
     12       6.0612     -0.00000
     13       6.6794     -0.00000
     14       7.1665     -0.00000
     15       8.4658     -0.00000
     16       8.8333      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.2059      1.00000
      2      -5.2189      1.00000
      3      -3.8292      1.00000
      4      -1.9721      1.00000
      5       0.4545      1.00000
      6       1.8886      1.00000
      7       2.7682      1.00210
      8       3.5180     -0.03226
      9       4.4316     -0.00000
     10       4.5829     -0.00000
     11       5.4850     -0.00000
     12       6.0612     -0.00000
     13       6.6794     -0.00000
     14       7.1665     -0.00000
     15       8.4676     -0.00000
     16       8.8363      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.2059      1.00000
      2      -5.2189      1.00000
      3      -3.8292      1.00000
      4      -1.9721      1.00000
      5       0.4545      1.00000
      6       1.8886      1.00000
      7       2.7682      1.00210
      8       3.5180     -0.03225
      9       4.4316     -0.00000
     10       4.5829     -0.00000
     11       5.4850     -0.00000
     12       6.0612     -0.00000
     13       6.6794     -0.00000
     14       7.1665     -0.00000
     15       8.4678     -0.00000
     16       8.8405      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.2059      1.00000
      2      -5.2189      1.00000
      3      -3.8292      1.00000
      4      -1.9721      1.00000
      5       0.4545      1.00000
      6       1.8886      1.00000
      7       2.7682      1.00210
      8       3.5180     -0.03226
      9       4.4316     -0.00000
     10       4.5829     -0.00000
     11       5.4850     -0.00000
     12       6.0612     -0.00000
     13       6.6794     -0.00000
     14       7.1665     -0.00000
     15       8.4658     -0.00000
     16       8.8326      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.2059      1.00000
      2      -5.2189      1.00000
      3      -3.8292      1.00000
      4      -1.9721      1.00000
      5       0.4545      1.00000
      6       1.8886      1.00000
      7       2.7682      1.00210
      8       3.5180     -0.03226
      9       4.4316     -0.00000
     10       4.5829     -0.00000
     11       5.4850     -0.00000
     12       6.0612     -0.00000
     13       6.6794     -0.00000
     14       7.1665     -0.00000
     15       8.4660     -0.00000
     16       8.8785      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.2059      1.00000
      2      -5.2189      1.00000
      3      -3.8292      1.00000
      4      -1.9721      1.00000
      5       0.4545      1.00000
      6       1.8886      1.00000
      7       2.7682      1.00210
      8       3.5180     -0.03225
      9       4.4316     -0.00000
     10       4.5829     -0.00000
     11       5.4850     -0.00000
     12       6.0612     -0.00000
     13       6.6794     -0.00000
     14       7.1665     -0.00000
     15       8.4658     -0.00000
     16       8.8326      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9610      1.00000
      2      -2.9746      1.00000
      3      -1.6061      1.00000
      4      -1.2304      1.00000
      5      -0.3511      1.00000
      6       0.1793      1.00000
      7       1.3023      1.00000
      8       2.8168      1.00534
      9       3.1774      0.75449
     10       4.0597     -0.00000
     11       4.8281     -0.00000
     12       5.6192     -0.00000
     13       5.8973     -0.00000
     14       6.7821     -0.00000
     15       7.9242     -0.00000
     16       8.2804     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9610      1.00000
      2      -2.9746      1.00000
      3      -1.6061      1.00000
      4      -1.2304      1.00000
      5      -0.3511      1.00000
      6       0.1793      1.00000
      7       1.3023      1.00000
      8       2.8168      1.00535
      9       3.1774      0.75452
     10       4.0597     -0.00000
     11       4.8281     -0.00000
     12       5.6192     -0.00000
     13       5.8974     -0.00000
     14       6.7821     -0.00000
     15       7.9242     -0.00000
     16       8.2869     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9610      1.00000
      2      -2.9746      1.00000
      3      -1.6061      1.00000
      4      -1.2304      1.00000
      5      -0.3511      1.00000
      6       0.1793      1.00000
      7       1.3023      1.00000
      8       2.8168      1.00534
      9       3.1774      0.75445
     10       4.0597     -0.00000
     11       4.8281     -0.00000
     12       5.6192     -0.00000
     13       5.8974     -0.00000
     14       6.7821     -0.00000
     15       7.9242     -0.00000
     16       8.2758     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9610      1.00000
      2      -2.9746      1.00000
      3      -1.6061      1.00000
      4      -1.2304      1.00000
      5      -0.3511      1.00000
      6       0.1793      1.00000
      7       1.3023      1.00000
      8       2.8168      1.00535
      9       3.1774      0.75447
     10       4.0597     -0.00000
     11       4.8281     -0.00000
     12       5.6192     -0.00000
     13       5.8974     -0.00000
     14       6.7821     -0.00000
     15       7.9243     -0.00000
     16       8.3851     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9610      1.00000
      2      -2.9746      1.00000
      3      -1.6061      1.00000
      4      -1.2304      1.00000
      5      -0.3511      1.00000
      6       0.1793      1.00000
      7       1.3023      1.00000
      8       2.8168      1.00534
      9       3.1774      0.75444
     10       4.0597     -0.00000
     11       4.8281     -0.00000
     12       5.6192     -0.00000
     13       5.8974     -0.00000
     14       6.7821     -0.00000
     15       7.9242     -0.00000
     16       8.3272     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9610      1.00000
      2      -2.9746      1.00000
      3      -1.6061      1.00000
      4      -1.2304      1.00000
      5      -0.3511      1.00000
      6       0.1793      1.00000
      7       1.3023      1.00000
      8       2.8168      1.00534
      9       3.1774      0.75450
     10       4.0597     -0.00000
     11       4.8281     -0.00000
     12       5.6192     -0.00000
     13       5.8973     -0.00000
     14       6.7821     -0.00000
     15       7.9247     -0.00000
     16       8.2977     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.2084      1.00000
      2      -3.2224      1.00000
      3      -1.8419      1.00000
      4      -0.0667      1.00000
      5       1.1858      1.00000
      6       1.1929      1.00000
      7       1.7583      1.00000
      8       2.1605      1.00000
      9       2.9217      1.02328
     10       3.4297     -0.01855
     11       4.2064     -0.00000
     12       5.3078     -0.00000
     13       5.3509     -0.00000
     14       6.0176     -0.00000
     15       7.8891     -0.00000
     16       7.9372     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.2084      1.00000
      2      -3.2224      1.00000
      3      -1.8419      1.00000
      4      -0.0667      1.00000
      5       1.1858      1.00000
      6       1.1930      1.00000
      7       1.7583      1.00000
      8       2.1605      1.00000
      9       2.9217      1.02328
     10       3.4297     -0.01855
     11       4.2064     -0.00000
     12       5.3078     -0.00000
     13       5.3509     -0.00000
     14       6.0176     -0.00000
     15       7.8874     -0.00000
     16       7.9368     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.2084      1.00000
      2      -3.2224      1.00000
      3      -1.8419      1.00000
      4      -0.0667      1.00000
      5       1.1858      1.00000
      6       1.1930      1.00000
      7       1.7583      1.00000
      8       2.1605      1.00000
      9       2.9217      1.02328
     10       3.4297     -0.01855
     11       4.2064     -0.00000
     12       5.3078     -0.00000
     13       5.3509     -0.00000
     14       6.0176     -0.00000
     15       7.8889     -0.00000
     16       7.9368     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.7304      1.00000
      2      -1.7016      1.00000
      3      -0.7745      1.00000
      4      -0.7339      1.00000
      5       0.3583      1.00000
      6       0.7272      1.00000
      7       0.9851      1.00000
      8       1.7633      1.00000
      9       2.3158      1.00000
     10       2.5783      1.00001
     11       3.9083     -0.00001
     12       5.2105     -0.00000
     13       5.4589     -0.00000
     14       5.6147     -0.00000
     15       7.3069     -0.00000
     16       7.6479     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7304      1.00000
      2      -1.7016      1.00000
      3      -0.7745      1.00000
      4      -0.7339      1.00000
      5       0.3583      1.00000
      6       0.7272      1.00000
      7       0.9851      1.00000
      8       1.7633      1.00000
      9       2.3158      1.00000
     10       2.5783      1.00001
     11       3.9083     -0.00001
     12       5.2105     -0.00000
     13       5.4589     -0.00000
     14       5.6147     -0.00000
     15       7.3068     -0.00000
     16       7.6387     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7304      1.00000
      2      -1.7016      1.00000
      3      -0.7745      1.00000
      4      -0.7339      1.00000
      5       0.3583      1.00000
      6       0.7272      1.00000
      7       0.9851      1.00000
      8       1.7633      1.00000
      9       2.3158      1.00000
     10       2.5783      1.00001
     11       3.9083     -0.00001
     12       5.2105     -0.00000
     13       5.4589     -0.00000
     14       5.6147     -0.00000
     15       7.3069     -0.00000
     16       7.6405     -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
  8.063  13.764   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.764  23.489   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.764  23.489  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.252 -62.091  -0.000  -0.082  -0.000   0.000  -0.022   0.000
-62.091  33.163   0.000   0.035   0.000  -0.000   0.013  -0.000
 -0.000   0.000   2.114   0.000   0.000  -0.328  -0.000  -0.000
 -0.082   0.035   0.000   1.661   0.000  -0.000  -0.255  -0.000
 -0.000   0.000   0.000   0.000   2.114  -0.000  -0.000  -0.328
  0.000  -0.000  -0.328  -0.000  -0.000   0.051   0.000   0.000
 -0.022   0.013  -0.000  -0.255  -0.000   0.000   0.039   0.000
  0.000  -0.000  -0.000  -0.000  -0.328   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      0.0011: real time      0.0011
    FORHF :  cpu time    201.1105: real time    201.8148
    FORNL :  cpu time      0.2603: real time      0.2621
    FORCOR:  cpu time      1.2529: real time      1.2561
    OFIELD:  cpu time      0.0002: real time      0.0002

 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
 -----------------------------------------------------------------------------------------------
   -.915E-05 -.127E-05 0.184E+03   0.505E-13 0.261E-13 -.183E+03   0.936E-05 0.953E-06 -.122E+01
   0.305E-06 0.565E-06 0.928E+02   0.464E-14 0.573E-14 -.929E+02   -.440E-06 0.470E-07 0.181E+00
   -.493E-05 -.910E-06 -.640E+00   -.156E-12 -.916E-13 0.635E+00   0.652E-05 0.252E-05 0.141E-01
   0.350E-06 -.337E-05 -.940E+02   0.143E-12 0.839E-13 0.939E+02   0.478E-05 0.720E-05 0.674E-01
   0.119E-05 0.660E-05 -.183E+03   -.378E-13 -.206E-13 0.182E+03   -.380E-06 -.636E-05 0.974E+00
 -----------------------------------------------------------------------------------------------
   -.118E-04 0.241E-05 -.183E-02   0.439E-14 0.346E-14 -.568E-13   0.198E-04 0.436E-05 0.149E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000002     -0.000002     -0.093013
      0.00000      0.00000      2.33311        -0.000001     -0.000000      0.087293
      1.42873      0.82488      4.62750        -0.000000      0.000000      0.006124
      2.85746      1.64976      6.92455         0.000004      0.000003      0.007279
      0.00000      0.00000      9.30626        -0.000000     -0.000001     -0.007684
 -----------------------------------------------------------------------------------
    total drift:                                0.000009      0.000007      0.014441


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88880162 eV

  energy  without entropy=      -13.89073896  energy(sigma->0) =      -13.88944740
 
 d Force = 0.1915442E-03[ 0.224E-05, 0.381E-03]  d Energy = 0.3093047E-03-0.118E-03
 d Force =-0.4738114E+01[-0.475E+01,-0.473E+01]  d Ewald  =-0.4738115E+01 0.393E-06


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


    POTLOK:  cpu time      1.2530: real time      1.2562


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.721E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  31.0503
 eigenvalue spectrum of G is 31.0503


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


    WAVPRE:  cpu time      0.0040: real time      0.0675
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0582: real time      0.0583
    POTLOK:  cpu time      1.2532: real time      1.2564
    EDDIAG:  cpu time    254.2974: real time    255.2338
    CHARGE:  cpu time      0.1344: real time      0.1351
 writing wavefunctions
     LOOP+:  cpu time   4296.7000: real time   4312.7767


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


    POTLOK:  cpu time      0.4574: real time      0.4589
    SETDIJ:  cpu time      0.7979: real time      0.7997
    TRIAL :  cpu time    253.4348: real time    254.3725
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1399: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time    254.8345: real time    255.8258

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1535700E-04  (-0.1195625E-03)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0007739 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.30102774
  -Hartree energ DENC   =      -716.74623273
  -exchange      EXHF   =        33.38103541
  -V(xc)+E(xc)   XCENC  =       -83.51793760
  PAW double counting   =    101650.43304313  -101549.48247668
  entropy T*S    EENTRO =         0.00191596
  eigenvalues    EBANDS =       -34.84055764
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88877891 eV

  energy without entropy =      -13.89069486  energy(sigma->0) =      -13.88941756
  exchange ACFDT corr.  =        -0.00172075  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4565: real time      0.4579
    SETDIJ:  cpu time      0.8013: real time      0.8031
    TRIAL :  cpu time    252.5865: real time    253.5199
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1392: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time    253.9861: real time    254.9234

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6421497E-05  (-0.1040482E-03)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0007734 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.30102774
  -Hartree energ DENC   =      -716.65243499
  -exchange      EXHF   =        33.38077927
  -V(xc)+E(xc)   XCENC  =       -83.51802059
  PAW double counting   =    101652.02677611  -101551.07619759
  entropy T*S    EENTRO =         0.00191464
  eigenvalues    EBANDS =       -34.93400263
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88877248 eV

  energy without entropy =      -13.89068713  energy(sigma->0) =      -13.88941070
  exchange ACFDT corr.  =        -0.00173177  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4585
    SETDIJ:  cpu time      0.7996: real time      0.8014
    TRIAL :  cpu time    253.7443: real time    254.6785
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1348: real time      0.1355
    --------------------------------------------
      LOOP:  cpu time    255.1385: real time    256.0765

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3470675E-04  (-0.7626125E-05)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0007733 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.30102774
  -Hartree energ DENC   =      -716.63031558
  -exchange      EXHF   =        33.38074810
  -V(xc)+E(xc)   XCENC  =       -83.51803217
  PAW double counting   =    101654.70052020  -101553.74994611
  entropy T*S    EENTRO =         0.00191871
  eigenvalues    EBANDS =       -34.95610827
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88880719 eV

  energy without entropy =      -13.89072590  energy(sigma->0) =      -13.88944676
  exchange ACFDT corr.  =        -0.00173195  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.7967: real time      0.7985
    TRIAL :  cpu time    253.9261: real time    254.8793
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1349: real time      0.1355
    --------------------------------------------
      LOOP:  cpu time    255.3175: real time    256.2746

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5883552E-05  (-0.1442900E-04)
 number of electron      15.0000000 magnetization      -0.0000013
 augmentation part       -0.0007735 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.30102774
  -Hartree energ DENC   =      -716.66766317
  -exchange      EXHF   =        33.38084801
  -V(xc)+E(xc)   XCENC  =       -83.51799541
  PAW double counting   =    101657.89716413  -101556.94658800
  entropy T*S    EENTRO =         0.00192052
  eigenvalues    EBANDS =       -34.91890933
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88881308 eV

  energy without entropy =      -13.89073359  energy(sigma->0) =      -13.88945325
  exchange ACFDT corr.  =        -0.00172891  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4568: real time      0.4582
    SETDIJ:  cpu time      0.7980: real time      0.7996
    TRIAL :  cpu time    253.7463: real time    254.7159
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1346: real time      0.1352
    --------------------------------------------
      LOOP:  cpu time    255.1383: real time    256.1116

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1473977E-05  (-0.1615934E-04)
 number of electron      15.0000000 magnetization      -0.0000013
 augmentation part       -0.0007736 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.30102774
  -Hartree energ DENC   =      -716.69437938
  -exchange      EXHF   =        33.38090509
  -V(xc)+E(xc)   XCENC  =       -83.51797314
  PAW double counting   =    101660.69363612  -101559.74306242
  entropy T*S    EENTRO =         0.00192084
  eigenvalues    EBANDS =       -34.89227036
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88881160 eV

  energy without entropy =      -13.89073244  energy(sigma->0) =      -13.88945188
  exchange ACFDT corr.  =        -0.00172736  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4584
    SETDIJ:  cpu time      0.7991: real time      0.8007
    TRIAL :  cpu time    252.9952: real time    253.9580
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    254.8343: real time    255.7974
    CHARGE:  cpu time      0.1401: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time    509.2284: real time    511.1580

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5643782E-05  (-0.1873553E-05)
 number of electron      15.0000000 magnetization      -0.0000012
 augmentation part       -0.0007738 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.30102774
  -Hartree energ DENC   =      -716.68737697
  -exchange      EXHF   =        33.38082625
  -V(xc)+E(xc)   XCENC  =       -83.51798253
  PAW double counting   =    101662.67078847  -101561.72020761
  entropy T*S    EENTRO =         0.00191792
  eigenvalues    EBANDS =       -34.89925615
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88881724 eV

  energy without entropy =      -13.89073516  energy(sigma->0) =      -13.88945655
  exchange ACFDT corr.  =        -0.00172687  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9451


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7990       2 -69.6918       3 -69.7508       4 -69.7150       5 -69.8414
 
 
 
 E-fermi :   3.2410     XC(G=0):  -5.1070     alpha+bet : -8.9779

 Fermi energy:         3.2410270664

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9191      1.00000
      2      -9.9485      1.00000
      3      -8.5784      1.00000
      4      -6.7168      1.00000
      5      -4.2260      1.00000
      6      -1.5022      1.00000
      7       1.7983      1.00000
      8       4.6960     -0.00000
      9       5.3669     -0.00000
     10       7.9185     -0.00000
     11       8.0199     -0.00000
     12      11.8920      0.00000
     13      12.2198      0.00000
     14      16.0243      0.00000
     15      16.0310      0.00000
     16      16.0406      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6715      1.00000
      2      -9.7002      1.00000
      3      -8.3288      1.00000
      4      -6.4655      1.00000
      5      -3.9693      1.00000
      6      -1.2514      1.00000
      7       2.0525      1.00000
      8       4.9139     -0.00000
      9       5.5745     -0.00000
     10       8.1176     -0.00000
     11       8.2152     -0.00000
     12      12.0242      0.00000
     13      12.3129      0.00000
     14      12.8029      0.00000
     15      13.5952      0.00000
     16      14.1420      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6715      1.00000
      2      -9.7002      1.00000
      3      -8.3288      1.00000
      4      -6.4655      1.00000
      5      -3.9693      1.00000
      6      -1.2514      1.00000
      7       2.0525      1.00000
      8       4.9139     -0.00000
      9       5.5745     -0.00000
     10       8.1176     -0.00000
     11       8.2152     -0.00000
     12      12.0242      0.00000
     13      12.3129      0.00000
     14      12.8029      0.00000
     15      13.5952      0.00000
     16      14.1429      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6715      1.00000
      2      -9.7002      1.00000
      3      -8.3288      1.00000
      4      -6.4655      1.00000
      5      -3.9693      1.00000
      6      -1.2514      1.00000
      7       2.0525      1.00000
      8       4.9139     -0.00000
      9       5.5745     -0.00000
     10       8.1176     -0.00000
     11       8.2152     -0.00000
     12      12.0242      0.00000
     13      12.3129      0.00000
     14      12.8029      0.00000
     15      13.5952      0.00000
     16      14.1806      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9285      1.00000
      2      -8.9551      1.00000
      3      -7.5799      1.00000
      4      -5.7119      1.00000
      5      -3.2021      1.00000
      6      -0.5026      1.00000
      7       2.7869      1.00301
      8       5.5372     -0.00000
      9       6.1879     -0.00000
     10       8.3738     -0.00000
     11       8.7562      0.00000
     12       9.2707      0.00000
     13       9.7194      0.00000
     14      10.8034      0.00000
     15      12.2735      0.00000
     16      12.6261      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9285      1.00000
      2      -8.9551      1.00000
      3      -7.5799      1.00000
      4      -5.7119      1.00000
      5      -3.2021      1.00000
      6      -0.5026      1.00000
      7       2.7869      1.00301
      8       5.5372     -0.00000
      9       6.1879     -0.00000
     10       8.3738     -0.00000
     11       8.7562      0.00000
     12       9.2707      0.00000
     13       9.7194      0.00000
     14      10.8034      0.00000
     15      12.2818      0.00000
     16      12.6253      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9285      1.00000
      2      -8.9551      1.00000
      3      -7.5799      1.00000
      4      -5.7119      1.00000
      5      -3.2021      1.00000
      6      -0.5026      1.00000
      7       2.7869      1.00301
      8       5.5372     -0.00000
      9       6.1879     -0.00000
     10       8.3738     -0.00000
     11       8.7562      0.00000
     12       9.2707      0.00000
     13       9.7194      0.00000
     14      10.8034      0.00000
     15      12.2733      0.00000
     16      12.6263      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6895      1.00000
      2      -7.7119      1.00000
      3      -6.3304      1.00000
      4      -4.4575      1.00000
      5      -1.9364      1.00000
      6       0.7193      1.00000
      7       3.7741     -0.00054
      8       4.9989     -0.00000
      9       5.9632     -0.00000
     10       6.7296     -0.00000
     11       7.1828     -0.00000
     12       7.3363     -0.00000
     13       8.7963      0.00000
     14       9.7304      0.00000
     15       9.9799      0.00000
     16      10.8886      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6895      1.00000
      2      -7.7119      1.00000
      3      -6.3304      1.00000
      4      -4.4575      1.00000
      5      -1.9364      1.00000
      6       0.7193      1.00000
      7       3.7741     -0.00054
      8       4.9989     -0.00000
      9       5.9632     -0.00000
     10       6.7296     -0.00000
     11       7.1828     -0.00000
     12       7.3363     -0.00000
     13       8.7963      0.00000
     14       9.7304      0.00000
     15       9.9799      0.00000
     16      10.8867      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6895      1.00000
      2      -7.7119      1.00000
      3      -6.3304      1.00000
      4      -4.4575      1.00000
      5      -1.9364      1.00000
      6       0.7193      1.00000
      7       3.7741     -0.00054
      8       4.9989     -0.00000
      9       5.9632     -0.00000
     10       6.7296     -0.00000
     11       7.1828     -0.00000
     12       7.3363     -0.00000
     13       8.7963      0.00000
     14       9.7304      0.00000
     15       9.9799      0.00000
     16      10.8867      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9516      1.00000
      2      -5.9676      1.00000
      3      -4.5795      1.00000
      4      -2.7123      1.00000
      5      -0.2587      1.00000
      6       1.1620      1.00000
      7       2.0908      1.00000
      8       2.8656      1.01154
      9       3.7702     -0.00060
     10       5.4632     -0.00000
     11       5.7484     -0.00000
     12       7.7452     -0.00000
     13       8.2251     -0.00000
     14       8.6918     -0.00000
     15       9.9691      0.00000
     16      10.8097      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9516      1.00000
      2      -5.9676      1.00000
      3      -4.5795      1.00000
      4      -2.7123      1.00000
      5      -0.2587      1.00000
      6       1.1620      1.00000
      7       2.0908      1.00000
      8       2.8656      1.01154
      9       3.7702     -0.00060
     10       5.4632     -0.00000
     11       5.7484     -0.00000
     12       7.7452     -0.00000
     13       8.2251     -0.00000
     14       8.6918     -0.00000
     15       9.9691      0.00000
     16      10.8987      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9516      1.00000
      2      -5.9676      1.00000
      3      -4.5795      1.00000
      4      -2.7123      1.00000
      5      -0.2587      1.00000
      6       1.1620      1.00000
      7       2.0908      1.00000
      8       2.8656      1.01154
      9       3.7702     -0.00060
     10       5.4632     -0.00000
     11       5.7483     -0.00000
     12       7.7452     -0.00000
     13       8.2251     -0.00000
     14       8.6918     -0.00000
     15       9.9691      0.00000
     16      10.8138      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7114      1.00000
      2      -3.7226      1.00000
      3      -2.3482      1.00000
      4      -1.9811      1.00000
      5      -1.0838      1.00000
      6      -0.5374      1.00000
      7       0.5758      1.00000
      8       2.1921      1.00000
      9       2.5969      1.00003
     10       4.6688     -0.00000
     11       4.8959     -0.00000
     12       7.1666     -0.00000
     13       7.6755     -0.00000
     14       9.8147      0.00000
     15       9.9944      0.00000
     16      10.4997      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7114      1.00000
      2      -3.7226      1.00000
      3      -2.3482      1.00000
      4      -1.9811      1.00000
      5      -1.0838      1.00000
      6      -0.5374      1.00000
      7       0.5758      1.00000
      8       2.1921      1.00000
      9       2.5969      1.00003
     10       4.6687     -0.00000
     11       4.8959     -0.00000
     12       7.1666     -0.00000
     13       7.6755     -0.00000
     14       9.8147      0.00000
     15       9.9945      0.00000
     16      10.5175      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7114      1.00000
      2      -3.7226      1.00000
      3      -2.3482      1.00000
      4      -1.9811      1.00000
      5      -1.0838      1.00000
      6      -0.5374      1.00000
      7       0.5758      1.00000
      8       2.1921      1.00000
      9       2.5969      1.00003
     10       4.6688     -0.00000
     11       4.8959     -0.00000
     12       7.1666     -0.00000
     13       7.6755     -0.00000
     14       9.8147      0.00000
     15       9.9942      0.00000
     16      10.5158      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1762      1.00000
      2      -9.2035      1.00000
      3      -7.8296      1.00000
      4      -5.9630      1.00000
      5      -3.4573      1.00000
      6      -0.7514      1.00000
      7       2.5477      1.00001
      8       5.3385     -0.00000
      9       5.9863     -0.00000
     10       8.4951     -0.00000
     11       8.5668     -0.00000
     12      10.9484      0.00000
     13      10.9885      0.00000
     14      11.5244      0.00000
     15      11.6852      0.00000
     16      12.5883      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1762      1.00000
      2      -9.2035      1.00000
      3      -7.8296      1.00000
      4      -5.9630      1.00000
      5      -3.4573      1.00000
      6      -0.7514      1.00000
      7       2.5477      1.00001
      8       5.3385     -0.00000
      9       5.9863     -0.00000
     10       8.4951     -0.00000
     11       8.5668     -0.00000
     12      10.9484      0.00000
     13      10.9885      0.00000
     14      11.5245      0.00000
     15      11.6853      0.00000
     16      12.5457      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1762      1.00000
      2      -9.2035      1.00000
      3      -7.8296      1.00000
      4      -5.9630      1.00000
      5      -3.4573      1.00000
      6      -0.7514      1.00000
      7       2.5477      1.00001
      8       5.3385     -0.00000
      9       5.9863     -0.00000
     10       8.4951     -0.00000
     11       8.5668     -0.00000
     12      10.9484      0.00000
     13      10.9885      0.00000
     14      11.5244      0.00000
     15      11.6854      0.00000
     16      12.5685      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1852      1.00000
      2      -8.2095      1.00000
      3      -6.8304      1.00000
      4      -4.9590      1.00000
      5      -2.4402      1.00000
      6       0.2382      1.00000
      7       3.4704     -0.03438
      8       6.0160     -0.00000
      9       6.7283     -0.00000
     10       7.2690     -0.00000
     11       7.9119     -0.00000
     12       8.9490      0.00000
     13       9.1581      0.00000
     14       9.6014      0.00000
     15       9.8024      0.00000
     16      10.2466      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1852      1.00000
      2      -8.2095      1.00000
      3      -6.8304      1.00000
      4      -4.9590      1.00000
      5      -2.4402      1.00000
      6       0.2382      1.00000
      7       3.4704     -0.03438
      8       6.0160     -0.00000
      9       6.7283     -0.00000
     10       7.2690     -0.00000
     11       7.9119     -0.00000
     12       8.9490      0.00000
     13       9.1581      0.00000
     14       9.6014      0.00000
     15       9.8024      0.00000
     16      10.2466      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1852      1.00000
      2      -8.2095      1.00000
      3      -6.8304      1.00000
      4      -4.9590      1.00000
      5      -2.4402      1.00000
      6       0.2382      1.00000
      7       3.4704     -0.03438
      8       6.0160     -0.00000
      9       6.7283     -0.00000
     10       7.2690     -0.00000
     11       7.9119     -0.00000
     12       8.9490      0.00000
     13       9.1581      0.00000
     14       9.6014      0.00000
     15       9.8024      0.00000
     16      10.2466      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1852      1.00000
      2      -8.2095      1.00000
      3      -6.8304      1.00000
      4      -4.9590      1.00000
      5      -2.4402      1.00000
      6       0.2382      1.00000
      7       3.4704     -0.03438
      8       6.0160     -0.00000
      9       6.7283     -0.00000
     10       7.2690     -0.00000
     11       7.9119     -0.00000
     12       8.9490      0.00000
     13       9.1581      0.00000
     14       9.6014      0.00000
     15       9.8024      0.00000
     16      10.2466      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1852      1.00000
      2      -8.2095      1.00000
      3      -6.8304      1.00000
      4      -4.9590      1.00000
      5      -2.4402      1.00000
      6       0.2382      1.00000
      7       3.4704     -0.03438
      8       6.0160     -0.00000
      9       6.7283     -0.00000
     10       7.2690     -0.00000
     11       7.9119     -0.00000
     12       8.9490      0.00000
     13       9.1581      0.00000
     14       9.6014      0.00000
     15       9.8024      0.00000
     16      10.2467      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1852      1.00000
      2      -8.2095      1.00000
      3      -6.8304      1.00000
      4      -4.9590      1.00000
      5      -2.4402      1.00000
      6       0.2382      1.00000
      7       3.4704     -0.03438
      8       6.0160     -0.00000
      9       6.7283     -0.00000
     10       7.2690     -0.00000
     11       7.9119     -0.00000
     12       8.9490      0.00000
     13       9.1581      0.00000
     14       9.6014      0.00000
     15       9.8024      0.00000
     16      10.2466      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6966      1.00000
      2      -6.7158      1.00000
      3      -5.3299      1.00000
      4      -3.4574      1.00000
      5      -0.9457      1.00000
      6       1.6236      1.00000
      7       3.1514      0.84533
      8       4.2148     -0.00000
      9       5.1623     -0.00000
     10       5.6048     -0.00000
     11       7.1585     -0.00000
     12       7.5100     -0.00000
     13       8.0485     -0.00000
     14       8.4790     -0.00000
     15       9.0309      0.00000
     16       9.6554      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6966      1.00000
      2      -6.7158      1.00000
      3      -5.3299      1.00000
      4      -3.4574      1.00000
      5      -0.9457      1.00000
      6       1.6236      1.00000
      7       3.1514      0.84532
      8       4.2148     -0.00000
      9       5.1623     -0.00000
     10       5.6048     -0.00000
     11       7.1585     -0.00000
     12       7.5100     -0.00000
     13       8.0485     -0.00000
     14       8.4790     -0.00000
     15       9.0309      0.00000
     16       9.6554      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6966      1.00000
      2      -6.7158      1.00000
      3      -5.3299      1.00000
      4      -3.4574      1.00000
      5      -0.9457      1.00000
      6       1.6236      1.00000
      7       3.1514      0.84532
      8       4.2148     -0.00000
      9       5.1623     -0.00000
     10       5.6048     -0.00000
     11       7.1585     -0.00000
     12       7.5100     -0.00000
     13       8.0485     -0.00000
     14       8.4790     -0.00000
     15       9.0309      0.00000
     16       9.6554      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6966      1.00000
      2      -6.7158      1.00000
      3      -5.3299      1.00000
      4      -3.4574      1.00000
      5      -0.9457      1.00000
      6       1.6236      1.00000
      7       3.1514      0.84533
      8       4.2148     -0.00000
      9       5.1623     -0.00000
     10       5.6048     -0.00000
     11       7.1585     -0.00000
     12       7.5100     -0.00000
     13       8.0485     -0.00000
     14       8.4790     -0.00000
     15       9.0309      0.00000
     16       9.6554      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6966      1.00000
      2      -6.7158      1.00000
      3      -5.3299      1.00000
      4      -3.4574      1.00000
      5      -0.9457      1.00000
      6       1.6236      1.00000
      7       3.1514      0.84532
      8       4.2148     -0.00000
      9       5.1623     -0.00000
     10       5.6048     -0.00000
     11       7.1585     -0.00000
     12       7.5100     -0.00000
     13       8.0485     -0.00000
     14       8.4790     -0.00000
     15       9.0309      0.00000
     16       9.6554      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6966      1.00000
      2      -6.7158      1.00000
      3      -5.3299      1.00000
      4      -3.4574      1.00000
      5      -0.9457      1.00000
      6       1.6236      1.00000
      7       3.1514      0.84532
      8       4.2148     -0.00000
      9       5.1623     -0.00000
     10       5.6048     -0.00000
     11       7.1585     -0.00000
     12       7.5100     -0.00000
     13       8.0485     -0.00000
     14       8.4790     -0.00000
     15       9.0309      0.00000
     16       9.6554      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.7067      1.00000
      2      -4.7197      1.00000
      3      -3.3318      1.00000
      4      -1.4968      1.00000
      5      -0.2875      1.00000
      6       0.4703      1.00000
      7       1.3406      1.00000
      8       2.4144      1.00000
      9       3.7946     -0.00033
     10       4.0904     -0.00000
     11       6.2673     -0.00000
     12       6.7398     -0.00000
     13       7.6965     -0.00000
     14       8.4554     -0.00000
     15       8.9458      0.00000
     16       9.4816      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.7067      1.00000
      2      -4.7197      1.00000
      3      -3.3318      1.00000
      4      -1.4968      1.00000
      5      -0.2875      1.00000
      6       0.4703      1.00000
      7       1.3406      1.00000
      8       2.4144      1.00000
      9       3.7946     -0.00033
     10       4.0904     -0.00000
     11       6.2673     -0.00000
     12       6.7398     -0.00000
     13       7.6965     -0.00000
     14       8.4554     -0.00000
     15       8.9470      0.00000
     16       9.6394      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.7067      1.00000
      2      -4.7197      1.00000
      3      -3.3318      1.00000
      4      -1.4968      1.00000
      5      -0.2875      1.00000
      6       0.4703      1.00000
      7       1.3406      1.00000
      8       2.4144      1.00000
      9       3.7946     -0.00033
     10       4.0904     -0.00000
     11       6.2673     -0.00000
     12       6.7398     -0.00000
     13       7.6965     -0.00000
     14       8.4554     -0.00000
     15       8.9458      0.00000
     16       9.4073      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.7067      1.00000
      2      -4.7197      1.00000
      3      -3.3318      1.00000
      4      -1.4968      1.00000
      5      -0.2875      1.00000
      6       0.4703      1.00000
      7       1.3406      1.00000
      8       2.4144      1.00000
      9       3.7946     -0.00033
     10       4.0904     -0.00000
     11       6.2673     -0.00000
     12       6.7398     -0.00000
     13       7.6965     -0.00000
     14       8.4554     -0.00000
     15       8.9458      0.00000
     16       9.4095      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.7067      1.00000
      2      -4.7197      1.00000
      3      -3.3318      1.00000
      4      -1.4968      1.00000
      5      -0.2875      1.00000
      6       0.4703      1.00000
      7       1.3406      1.00000
      8       2.4144      1.00000
      9       3.7946     -0.00033
     10       4.0904     -0.00000
     11       6.2673     -0.00000
     12       6.7398     -0.00000
     13       7.6965     -0.00000
     14       8.4554     -0.00000
     15       8.9458      0.00000
     16       9.4070      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.7067      1.00000
      2      -4.7197      1.00000
      3      -3.3318      1.00000
      4      -1.4968      1.00000
      5      -0.2875      1.00000
      6       0.4703      1.00000
      7       1.3406      1.00000
      8       2.4144      1.00000
      9       3.7946     -0.00033
     10       4.0904     -0.00000
     11       6.2673     -0.00000
     12       6.7398     -0.00000
     13       7.6965     -0.00000
     14       8.4554     -0.00000
     15       8.9458      0.00000
     16       9.4068      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.2291      1.00000
      2      -3.2036      1.00000
      3      -2.2366      1.00000
      4      -2.2353      1.00000
      5      -1.0919      1.00000
      6      -0.6963      1.00000
      7       0.8166      1.00000
      8       1.5817      1.00000
      9       3.6082     -0.01316
     10       3.7662     -0.00066
     11       5.8271     -0.00000
     12       6.2254     -0.00000
     13       7.3529     -0.00000
     14       8.1792     -0.00000
     15       9.0463      0.00000
     16       9.3178      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2291      1.00000
      2      -3.2036      1.00000
      3      -2.2366      1.00000
      4      -2.2353      1.00000
      5      -1.0919      1.00000
      6      -0.6963      1.00000
      7       0.8166      1.00000
      8       1.5817      1.00000
      9       3.6082     -0.01316
     10       3.7662     -0.00066
     11       5.8271     -0.00000
     12       6.2254     -0.00000
     13       7.3529     -0.00000
     14       8.1792     -0.00000
     15       9.0463      0.00000
     16       9.3152      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2291      1.00000
      2      -3.2036      1.00000
      3      -2.2366      1.00000
      4      -2.2353      1.00000
      5      -1.0919      1.00000
      6      -0.6963      1.00000
      7       0.8166      1.00000
      8       1.5817      1.00000
      9       3.6082     -0.01316
     10       3.7662     -0.00066
     11       5.8271     -0.00000
     12       6.2254     -0.00000
     13       7.3529     -0.00000
     14       8.1792     -0.00000
     15       9.0463      0.00000
     16       9.3164      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9447      1.00000
      2      -6.9650      1.00000
      3      -5.5801      1.00000
      4      -3.7072      1.00000
      5      -1.1884      1.00000
      6       1.4364      1.00000
      7       4.3429     -0.00000
      8       5.4346     -0.00000
      9       5.8406     -0.00000
     10       6.4797     -0.00000
     11       6.7988     -0.00000
     12       7.3071     -0.00000
     13       7.7848     -0.00000
     14       7.8993     -0.00000
     15       8.0145     -0.00000
     16       9.4063      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9447      1.00000
      2      -6.9650      1.00000
      3      -5.5801      1.00000
      4      -3.7072      1.00000
      5      -1.1884      1.00000
      6       1.4364      1.00000
      7       4.3429     -0.00000
      8       5.4346     -0.00000
      9       5.8406     -0.00000
     10       6.4797     -0.00000
     11       6.7988     -0.00000
     12       7.3071     -0.00000
     13       7.7848     -0.00000
     14       7.8993     -0.00000
     15       8.0145     -0.00000
     16       9.4106      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9447      1.00000
      2      -6.9650      1.00000
      3      -5.5801      1.00000
      4      -3.7072      1.00000
      5      -1.1884      1.00000
      6       1.4364      1.00000
      7       4.3429     -0.00000
      8       5.4346     -0.00000
      9       5.8406     -0.00000
     10       6.4797     -0.00000
     11       6.7988     -0.00000
     12       7.3071     -0.00000
     13       7.7848     -0.00000
     14       7.8993     -0.00000
     15       8.0145     -0.00000
     16       9.4069      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.2035      1.00000
      2      -5.2190      1.00000
      3      -3.8293      1.00000
      4      -1.9711      1.00000
      5       0.4551      1.00000
      6       1.8908      1.00000
      7       2.7684      1.00206
      8       3.5183     -0.03238
      9       4.4319     -0.00000
     10       4.5847     -0.00000
     11       5.4852     -0.00000
     12       6.0616     -0.00000
     13       6.6794     -0.00000
     14       7.1669     -0.00000
     15       8.4667     -0.00000
     16       8.8371      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.2035      1.00000
      2      -5.2190      1.00000
      3      -3.8293      1.00000
      4      -1.9711      1.00000
      5       0.4551      1.00000
      6       1.8908      1.00000
      7       2.7684      1.00206
      8       3.5183     -0.03238
      9       4.4319     -0.00000
     10       4.5847     -0.00000
     11       5.4852     -0.00000
     12       6.0616     -0.00000
     13       6.6794     -0.00000
     14       7.1669     -0.00000
     15       8.4664     -0.00000
     16       8.8368      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.2035      1.00000
      2      -5.2190      1.00000
      3      -3.8293      1.00000
      4      -1.9711      1.00000
      5       0.4551      1.00000
      6       1.8908      1.00000
      7       2.7684      1.00206
      8       3.5183     -0.03238
      9       4.4319     -0.00000
     10       4.5847     -0.00000
     11       5.4852     -0.00000
     12       6.0616     -0.00000
     13       6.6794     -0.00000
     14       7.1669     -0.00000
     15       8.4661     -0.00000
     16       8.8329      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.2035      1.00000
      2      -5.2190      1.00000
      3      -3.8293      1.00000
      4      -1.9711      1.00000
      5       0.4551      1.00000
      6       1.8908      1.00000
      7       2.7684      1.00206
      8       3.5183     -0.03238
      9       4.4319     -0.00000
     10       4.5847     -0.00000
     11       5.4852     -0.00000
     12       6.0616     -0.00000
     13       6.6794     -0.00000
     14       7.1669     -0.00000
     15       8.4658     -0.00000
     16       8.8334      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.2035      1.00000
      2      -5.2190      1.00000
      3      -3.8293      1.00000
      4      -1.9711      1.00000
      5       0.4551      1.00000
      6       1.8908      1.00000
      7       2.7684      1.00206
      8       3.5183     -0.03238
      9       4.4319     -0.00000
     10       4.5847     -0.00000
     11       5.4852     -0.00000
     12       6.0616     -0.00000
     13       6.6794     -0.00000
     14       7.1669     -0.00000
     15       8.4661     -0.00000
     16       8.8392      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.2035      1.00000
      2      -5.2190      1.00000
      3      -3.8293      1.00000
      4      -1.9711      1.00000
      5       0.4551      1.00000
      6       1.8908      1.00000
      7       2.7684      1.00206
      8       3.5183     -0.03238
      9       4.4319     -0.00000
     10       4.5847     -0.00000
     11       5.4852     -0.00000
     12       6.0616     -0.00000
     13       6.6794     -0.00000
     14       7.1669     -0.00000
     15       8.4745     -0.00000
     16       8.8472      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9586      1.00000
      2      -2.9747      1.00000
      3      -1.6061      1.00000
      4      -1.2280      1.00000
      5      -0.3509      1.00000
      6       0.1798      1.00000
      7       1.3023      1.00000
      8       2.8172      1.00529
      9       3.1785      0.75368
     10       4.0619     -0.00000
     11       4.8282     -0.00000
     12       5.6195     -0.00000
     13       5.8974     -0.00000
     14       6.7823     -0.00000
     15       7.9248     -0.00000
     16       8.2771     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9586      1.00000
      2      -2.9747      1.00000
      3      -1.6061      1.00000
      4      -1.2280      1.00000
      5      -0.3509      1.00000
      6       0.1798      1.00000
      7       1.3023      1.00000
      8       2.8172      1.00529
      9       3.1785      0.75369
     10       4.0619     -0.00000
     11       4.8282     -0.00000
     12       5.6195     -0.00000
     13       5.8974     -0.00000
     14       6.7823     -0.00000
     15       7.9247     -0.00000
     16       8.3237     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9586      1.00000
      2      -2.9747      1.00000
      3      -1.6061      1.00000
      4      -1.2280      1.00000
      5      -0.3509      1.00000
      6       0.1798      1.00000
      7       1.3023      1.00000
      8       2.8172      1.00529
      9       3.1785      0.75370
     10       4.0619     -0.00000
     11       4.8282     -0.00000
     12       5.6195     -0.00000
     13       5.8974     -0.00000
     14       6.7823     -0.00000
     15       7.9247     -0.00000
     16       8.3557     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9586      1.00000
      2      -2.9747      1.00000
      3      -1.6061      1.00000
      4      -1.2280      1.00000
      5      -0.3509      1.00000
      6       0.1798      1.00000
      7       1.3023      1.00000
      8       2.8172      1.00529
      9       3.1785      0.75368
     10       4.0619     -0.00000
     11       4.8282     -0.00000
     12       5.6195     -0.00000
     13       5.8974     -0.00000
     14       6.7823     -0.00000
     15       7.9247     -0.00000
     16       8.2933     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9586      1.00000
      2      -2.9747      1.00000
      3      -1.6061      1.00000
      4      -1.2280      1.00000
      5      -0.3509      1.00000
      6       0.1798      1.00000
      7       1.3023      1.00000
      8       2.8172      1.00529
      9       3.1785      0.75370
     10       4.0619     -0.00000
     11       4.8282     -0.00000
     12       5.6195     -0.00000
     13       5.8974     -0.00000
     14       6.7823     -0.00000
     15       7.9247     -0.00000
     16       8.2765     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9586      1.00000
      2      -2.9747      1.00000
      3      -1.6061      1.00000
      4      -1.2280      1.00000
      5      -0.3509      1.00000
      6       0.1798      1.00000
      7       1.3023      1.00000
      8       2.8172      1.00529
      9       3.1785      0.75369
     10       4.0619     -0.00000
     11       4.8282     -0.00000
     12       5.6195     -0.00000
     13       5.8974     -0.00000
     14       6.7823     -0.00000
     15       7.9248     -0.00000
     16       8.3768     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.2059      1.00000
      2      -3.2225      1.00000
      3      -1.8419      1.00000
      4      -0.0658      1.00000
      5       1.1883      1.00000
      6       1.1956      1.00000
      7       1.7583      1.00000
      8       2.1607      1.00000
      9       2.9213      1.02304
     10       3.4294     -0.01789
     11       4.2068     -0.00000
     12       5.3085     -0.00000
     13       5.3516     -0.00000
     14       6.0187     -0.00000
     15       7.8890     -0.00000
     16       7.9373     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.2059      1.00000
      2      -3.2225      1.00000
      3      -1.8419      1.00000
      4      -0.0658      1.00000
      5       1.1883      1.00000
      6       1.1956      1.00000
      7       1.7583      1.00000
      8       2.1607      1.00000
      9       2.9213      1.02304
     10       3.4294     -0.01789
     11       4.2068     -0.00000
     12       5.3085     -0.00000
     13       5.3516     -0.00000
     14       6.0187     -0.00000
     15       7.8887     -0.00000
     16       7.9370     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.2059      1.00000
      2      -3.2225      1.00000
      3      -1.8419      1.00000
      4      -0.0658      1.00000
      5       1.1883      1.00000
      6       1.1956      1.00000
      7       1.7583      1.00000
      8       2.1607      1.00000
      9       2.9213      1.02304
     10       3.4294     -0.01789
     11       4.2068     -0.00000
     12       5.3085     -0.00000
     13       5.3516     -0.00000
     14       6.0187     -0.00000
     15       7.8897     -0.00000
     16       7.9370     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.7278      1.00000
      2      -1.6992      1.00000
      3      -0.7742      1.00000
      4      -0.7342      1.00000
      5       0.3583      1.00000
      6       0.7273      1.00000
      7       0.9875      1.00000
      8       1.7638      1.00000
      9       2.3159      1.00000
     10       2.5787      1.00001
     11       3.9087     -0.00001
     12       5.2105     -0.00000
     13       5.4595     -0.00000
     14       5.6161     -0.00000
     15       7.3072     -0.00000
     16       7.6390     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7278      1.00000
      2      -1.6992      1.00000
      3      -0.7742      1.00000
      4      -0.7342      1.00000
      5       0.3583      1.00000
      6       0.7273      1.00000
      7       0.9875      1.00000
      8       1.7638      1.00000
      9       2.3159      1.00000
     10       2.5787      1.00001
     11       3.9087     -0.00001
     12       5.2105     -0.00000
     13       5.4595     -0.00000
     14       5.6161     -0.00000
     15       7.3072     -0.00000
     16       7.6549     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7278      1.00000
      2      -1.6992      1.00000
      3      -0.7742      1.00000
      4      -0.7342      1.00000
      5       0.3583      1.00000
      6       0.7273      1.00000
      7       0.9875      1.00000
      8       1.7638      1.00000
      9       2.3159      1.00000
     10       2.5787      1.00001
     11       3.9087     -0.00001
     12       5.2105     -0.00000
     13       5.4595     -0.00000
     14       5.6161     -0.00000
     15       7.3072     -0.00000
     16       7.6457     -0.00000
 Fermi energy:         3.2410270664

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9191      1.00000
      2      -9.9485      1.00000
      3      -8.5784      1.00000
      4      -6.7168      1.00000
      5      -4.2260      1.00000
      6      -1.5022      1.00000
      7       1.7983      1.00000
      8       4.6960     -0.00000
      9       5.3669     -0.00000
     10       7.9185     -0.00000
     11       8.0199     -0.00000
     12      11.8920      0.00000
     13      12.2198      0.00000
     14      16.0264      0.00000
     15      16.0331      0.00000
     16      16.0746      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6715      1.00000
      2      -9.7002      1.00000
      3      -8.3288      1.00000
      4      -6.4655      1.00000
      5      -3.9693      1.00000
      6      -1.2514      1.00000
      7       2.0525      1.00000
      8       4.9139     -0.00000
      9       5.5745     -0.00000
     10       8.1176     -0.00000
     11       8.2152     -0.00000
     12      12.0242      0.00000
     13      12.3129      0.00000
     14      12.8029      0.00000
     15      13.5952      0.00000
     16      14.1456      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6715      1.00000
      2      -9.7002      1.00000
      3      -8.3288      1.00000
      4      -6.4655      1.00000
      5      -3.9693      1.00000
      6      -1.2514      1.00000
      7       2.0525      1.00000
      8       4.9139     -0.00000
      9       5.5745     -0.00000
     10       8.1176     -0.00000
     11       8.2152     -0.00000
     12      12.0242      0.00000
     13      12.3129      0.00000
     14      12.8029      0.00000
     15      13.5952      0.00000
     16      14.1425      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6715      1.00000
      2      -9.7002      1.00000
      3      -8.3288      1.00000
      4      -6.4655      1.00000
      5      -3.9693      1.00000
      6      -1.2514      1.00000
      7       2.0525      1.00000
      8       4.9139     -0.00000
      9       5.5745     -0.00000
     10       8.1176     -0.00000
     11       8.2152     -0.00000
     12      12.0242      0.00000
     13      12.3129      0.00000
     14      12.8029      0.00000
     15      13.5952      0.00000
     16      14.1433      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9285      1.00000
      2      -8.9551      1.00000
      3      -7.5799      1.00000
      4      -5.7119      1.00000
      5      -3.2021      1.00000
      6      -0.5026      1.00000
      7       2.7869      1.00301
      8       5.5372     -0.00000
      9       6.1879     -0.00000
     10       8.3738     -0.00000
     11       8.7562      0.00000
     12       9.2707      0.00000
     13       9.7194      0.00000
     14      10.8034      0.00000
     15      12.2740      0.00000
     16      12.6238      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9285      1.00000
      2      -8.9551      1.00000
      3      -7.5799      1.00000
      4      -5.7119      1.00000
      5      -3.2021      1.00000
      6      -0.5026      1.00000
      7       2.7869      1.00301
      8       5.5372     -0.00000
      9       6.1879     -0.00000
     10       8.3738     -0.00000
     11       8.7562      0.00000
     12       9.2707      0.00000
     13       9.7194      0.00000
     14      10.8034      0.00000
     15      12.2731      0.00000
     16      12.6262      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9285      1.00000
      2      -8.9551      1.00000
      3      -7.5799      1.00000
      4      -5.7119      1.00000
      5      -3.2021      1.00000
      6      -0.5026      1.00000
      7       2.7869      1.00301
      8       5.5372     -0.00000
      9       6.1879     -0.00000
     10       8.3738     -0.00000
     11       8.7562      0.00000
     12       9.2707      0.00000
     13       9.7194      0.00000
     14      10.8034      0.00000
     15      12.2731      0.00000
     16      12.6260      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6895      1.00000
      2      -7.7119      1.00000
      3      -6.3304      1.00000
      4      -4.4575      1.00000
      5      -1.9364      1.00000
      6       0.7193      1.00000
      7       3.7741     -0.00054
      8       4.9989     -0.00000
      9       5.9632     -0.00000
     10       6.7296     -0.00000
     11       7.1828     -0.00000
     12       7.3363     -0.00000
     13       8.7963      0.00000
     14       9.7304      0.00000
     15       9.9799      0.00000
     16      10.8867      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6895      1.00000
      2      -7.7119      1.00000
      3      -6.3304      1.00000
      4      -4.4575      1.00000
      5      -1.9364      1.00000
      6       0.7193      1.00000
      7       3.7741     -0.00054
      8       4.9989     -0.00000
      9       5.9632     -0.00000
     10       6.7296     -0.00000
     11       7.1828     -0.00000
     12       7.3363     -0.00000
     13       8.7963      0.00000
     14       9.7304      0.00000
     15       9.9799      0.00000
     16      10.8867      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6895      1.00000
      2      -7.7119      1.00000
      3      -6.3304      1.00000
      4      -4.4575      1.00000
      5      -1.9364      1.00000
      6       0.7193      1.00000
      7       3.7741     -0.00054
      8       4.9989     -0.00000
      9       5.9632     -0.00000
     10       6.7296     -0.00000
     11       7.1828     -0.00000
     12       7.3363     -0.00000
     13       8.7963      0.00000
     14       9.7304      0.00000
     15       9.9799      0.00000
     16      10.8867      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9516      1.00000
      2      -5.9676      1.00000
      3      -4.5795      1.00000
      4      -2.7123      1.00000
      5      -0.2587      1.00000
      6       1.1620      1.00000
      7       2.0908      1.00000
      8       2.8656      1.01154
      9       3.7702     -0.00060
     10       5.4632     -0.00000
     11       5.7483     -0.00000
     12       7.7452     -0.00000
     13       8.2251     -0.00000
     14       8.6918     -0.00000
     15       9.9691      0.00000
     16      10.7949      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9516      1.00000
      2      -5.9676      1.00000
      3      -4.5795      1.00000
      4      -2.7123      1.00000
      5      -0.2587      1.00000
      6       1.1620      1.00000
      7       2.0908      1.00000
      8       2.8656      1.01154
      9       3.7702     -0.00060
     10       5.4632     -0.00000
     11       5.7483     -0.00000
     12       7.7452     -0.00000
     13       8.2251     -0.00000
     14       8.6918     -0.00000
     15       9.9691      0.00000
     16      10.8559      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9516      1.00000
      2      -5.9676      1.00000
      3      -4.5795      1.00000
      4      -2.7123      1.00000
      5      -0.2587      1.00000
      6       1.1620      1.00000
      7       2.0908      1.00000
      8       2.8656      1.01154
      9       3.7702     -0.00060
     10       5.4632     -0.00000
     11       5.7484     -0.00000
     12       7.7452     -0.00000
     13       8.2251     -0.00000
     14       8.6918     -0.00000
     15       9.9690      0.00000
     16      10.9247      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7114      1.00000
      2      -3.7226      1.00000
      3      -2.3482      1.00000
      4      -1.9811      1.00000
      5      -1.0838      1.00000
      6      -0.5374      1.00000
      7       0.5758      1.00000
      8       2.1921      1.00000
      9       2.5969      1.00003
     10       4.6687     -0.00000
     11       4.8959     -0.00000
     12       7.1666     -0.00000
     13       7.6755     -0.00000
     14       9.8147      0.00000
     15       9.9946      0.00000
     16      10.4991      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7114      1.00000
      2      -3.7226      1.00000
      3      -2.3482      1.00000
      4      -1.9811      1.00000
      5      -1.0838      1.00000
      6      -0.5374      1.00000
      7       0.5758      1.00000
      8       2.1921      1.00000
      9       2.5969      1.00003
     10       4.6687     -0.00000
     11       4.8959     -0.00000
     12       7.1666     -0.00000
     13       7.6755     -0.00000
     14       9.8148      0.00000
     15       9.9946      0.00000
     16      10.3803      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7114      1.00000
      2      -3.7226      1.00000
      3      -2.3482      1.00000
      4      -1.9811      1.00000
      5      -1.0838      1.00000
      6      -0.5374      1.00000
      7       0.5758      1.00000
      8       2.1921      1.00000
      9       2.5969      1.00003
     10       4.6687     -0.00000
     11       4.8959     -0.00000
     12       7.1666     -0.00000
     13       7.6755     -0.00000
     14       9.8147      0.00000
     15       9.9943      0.00000
     16      10.5066      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1762      1.00000
      2      -9.2035      1.00000
      3      -7.8296      1.00000
      4      -5.9630      1.00000
      5      -3.4573      1.00000
      6      -0.7514      1.00000
      7       2.5477      1.00001
      8       5.3385     -0.00000
      9       5.9863     -0.00000
     10       8.4951     -0.00000
     11       8.5668     -0.00000
     12      10.9484      0.00000
     13      10.9885      0.00000
     14      11.5245      0.00000
     15      11.6853      0.00000
     16      12.5553      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1762      1.00000
      2      -9.2035      1.00000
      3      -7.8296      1.00000
      4      -5.9630      1.00000
      5      -3.4573      1.00000
      6      -0.7514      1.00000
      7       2.5477      1.00001
      8       5.3385     -0.00000
      9       5.9863     -0.00000
     10       8.4951     -0.00000
     11       8.5668     -0.00000
     12      10.9484      0.00000
     13      10.9885      0.00000
     14      11.5245      0.00000
     15      11.6852      0.00000
     16      12.5688      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1762      1.00000
      2      -9.2035      1.00000
      3      -7.8296      1.00000
      4      -5.9630      1.00000
      5      -3.4573      1.00000
      6      -0.7514      1.00000
      7       2.5477      1.00001
      8       5.3385     -0.00000
      9       5.9863     -0.00000
     10       8.4951     -0.00000
     11       8.5668     -0.00000
     12      10.9484      0.00000
     13      10.9885      0.00000
     14      11.5245      0.00000
     15      11.6852      0.00000
     16      12.5384      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1852      1.00000
      2      -8.2095      1.00000
      3      -6.8304      1.00000
      4      -4.9590      1.00000
      5      -2.4402      1.00000
      6       0.2382      1.00000
      7       3.4704     -0.03438
      8       6.0160     -0.00000
      9       6.7283     -0.00000
     10       7.2690     -0.00000
     11       7.9119     -0.00000
     12       8.9490      0.00000
     13       9.1581      0.00000
     14       9.6014      0.00000
     15       9.8024      0.00000
     16      10.2469      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1852      1.00000
      2      -8.2095      1.00000
      3      -6.8304      1.00000
      4      -4.9590      1.00000
      5      -2.4402      1.00000
      6       0.2382      1.00000
      7       3.4704     -0.03438
      8       6.0160     -0.00000
      9       6.7283     -0.00000
     10       7.2690     -0.00000
     11       7.9119     -0.00000
     12       8.9490      0.00000
     13       9.1581      0.00000
     14       9.6014      0.00000
     15       9.8024      0.00000
     16      10.2469      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1852      1.00000
      2      -8.2095      1.00000
      3      -6.8304      1.00000
      4      -4.9590      1.00000
      5      -2.4402      1.00000
      6       0.2382      1.00000
      7       3.4704     -0.03438
      8       6.0160     -0.00000
      9       6.7283     -0.00000
     10       7.2690     -0.00000
     11       7.9119     -0.00000
     12       8.9490      0.00000
     13       9.1581      0.00000
     14       9.6014      0.00000
     15       9.8024      0.00000
     16      10.2467      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1852      1.00000
      2      -8.2095      1.00000
      3      -6.8304      1.00000
      4      -4.9590      1.00000
      5      -2.4402      1.00000
      6       0.2382      1.00000
      7       3.4704     -0.03438
      8       6.0160     -0.00000
      9       6.7283     -0.00000
     10       7.2690     -0.00000
     11       7.9119     -0.00000
     12       8.9490      0.00000
     13       9.1581      0.00000
     14       9.6014      0.00000
     15       9.8024      0.00000
     16      10.2466      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1852      1.00000
      2      -8.2095      1.00000
      3      -6.8304      1.00000
      4      -4.9590      1.00000
      5      -2.4402      1.00000
      6       0.2382      1.00000
      7       3.4704     -0.03438
      8       6.0160     -0.00000
      9       6.7283     -0.00000
     10       7.2690     -0.00000
     11       7.9119     -0.00000
     12       8.9490      0.00000
     13       9.1581      0.00000
     14       9.6014      0.00000
     15       9.8024      0.00000
     16      10.2466      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1852      1.00000
      2      -8.2095      1.00000
      3      -6.8304      1.00000
      4      -4.9590      1.00000
      5      -2.4402      1.00000
      6       0.2382      1.00000
      7       3.4704     -0.03438
      8       6.0160     -0.00000
      9       6.7283     -0.00000
     10       7.2690     -0.00000
     11       7.9119     -0.00000
     12       8.9490      0.00000
     13       9.1581      0.00000
     14       9.6014      0.00000
     15       9.8024      0.00000
     16      10.2466      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6966      1.00000
      2      -6.7158      1.00000
      3      -5.3299      1.00000
      4      -3.4574      1.00000
      5      -0.9457      1.00000
      6       1.6236      1.00000
      7       3.1514      0.84533
      8       4.2148     -0.00000
      9       5.1623     -0.00000
     10       5.6048     -0.00000
     11       7.1585     -0.00000
     12       7.5100     -0.00000
     13       8.0485     -0.00000
     14       8.4790     -0.00000
     15       9.0309      0.00000
     16       9.6554      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6966      1.00000
      2      -6.7158      1.00000
      3      -5.3299      1.00000
      4      -3.4574      1.00000
      5      -0.9457      1.00000
      6       1.6236      1.00000
      7       3.1514      0.84533
      8       4.2148     -0.00000
      9       5.1623     -0.00000
     10       5.6048     -0.00000
     11       7.1585     -0.00000
     12       7.5100     -0.00000
     13       8.0485     -0.00000
     14       8.4790     -0.00000
     15       9.0309      0.00000
     16       9.6554      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6966      1.00000
      2      -6.7158      1.00000
      3      -5.3299      1.00000
      4      -3.4574      1.00000
      5      -0.9457      1.00000
      6       1.6236      1.00000
      7       3.1514      0.84533
      8       4.2148     -0.00000
      9       5.1623     -0.00000
     10       5.6048     -0.00000
     11       7.1585     -0.00000
     12       7.5100     -0.00000
     13       8.0485     -0.00000
     14       8.4790     -0.00000
     15       9.0309      0.00000
     16       9.6554      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6966      1.00000
      2      -6.7158      1.00000
      3      -5.3299      1.00000
      4      -3.4574      1.00000
      5      -0.9457      1.00000
      6       1.6236      1.00000
      7       3.1514      0.84533
      8       4.2148     -0.00000
      9       5.1623     -0.00000
     10       5.6048     -0.00000
     11       7.1585     -0.00000
     12       7.5100     -0.00000
     13       8.0485     -0.00000
     14       8.4790     -0.00000
     15       9.0309      0.00000
     16       9.6554      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6966      1.00000
      2      -6.7158      1.00000
      3      -5.3299      1.00000
      4      -3.4574      1.00000
      5      -0.9457      1.00000
      6       1.6236      1.00000
      7       3.1514      0.84533
      8       4.2148     -0.00000
      9       5.1623     -0.00000
     10       5.6048     -0.00000
     11       7.1585     -0.00000
     12       7.5100     -0.00000
     13       8.0485     -0.00000
     14       8.4790     -0.00000
     15       9.0309      0.00000
     16       9.6554      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6966      1.00000
      2      -6.7158      1.00000
      3      -5.3299      1.00000
      4      -3.4574      1.00000
      5      -0.9457      1.00000
      6       1.6236      1.00000
      7       3.1514      0.84533
      8       4.2148     -0.00000
      9       5.1623     -0.00000
     10       5.6048     -0.00000
     11       7.1585     -0.00000
     12       7.5100     -0.00000
     13       8.0485     -0.00000
     14       8.4790     -0.00000
     15       9.0309      0.00000
     16       9.6554      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.7067      1.00000
      2      -4.7197      1.00000
      3      -3.3318      1.00000
      4      -1.4968      1.00000
      5      -0.2875      1.00000
      6       0.4703      1.00000
      7       1.3406      1.00000
      8       2.4144      1.00000
      9       3.7946     -0.00033
     10       4.0904     -0.00000
     11       6.2673     -0.00000
     12       6.7398     -0.00000
     13       7.6965     -0.00000
     14       8.4554     -0.00000
     15       8.9458      0.00000
     16       9.4079      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.7067      1.00000
      2      -4.7197      1.00000
      3      -3.3318      1.00000
      4      -1.4968      1.00000
      5      -0.2875      1.00000
      6       0.4703      1.00000
      7       1.3406      1.00000
      8       2.4144      1.00000
      9       3.7946     -0.00033
     10       4.0904     -0.00000
     11       6.2673     -0.00000
     12       6.7398     -0.00000
     13       7.6965     -0.00000
     14       8.4554     -0.00000
     15       8.9458      0.00000
     16       9.5489      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.7067      1.00000
      2      -4.7197      1.00000
      3      -3.3318      1.00000
      4      -1.4968      1.00000
      5      -0.2875      1.00000
      6       0.4703      1.00000
      7       1.3406      1.00000
      8       2.4144      1.00000
      9       3.7946     -0.00033
     10       4.0904     -0.00000
     11       6.2673     -0.00000
     12       6.7398     -0.00000
     13       7.6965     -0.00000
     14       8.4554     -0.00000
     15       8.9458      0.00000
     16       9.4070      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.7067      1.00000
      2      -4.7197      1.00000
      3      -3.3318      1.00000
      4      -1.4968      1.00000
      5      -0.2875      1.00000
      6       0.4703      1.00000
      7       1.3406      1.00000
      8       2.4144      1.00000
      9       3.7946     -0.00033
     10       4.0904     -0.00000
     11       6.2673     -0.00000
     12       6.7398     -0.00000
     13       7.6965     -0.00000
     14       8.4554     -0.00000
     15       8.9458      0.00000
     16       9.4068      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.7067      1.00000
      2      -4.7197      1.00000
      3      -3.3318      1.00000
      4      -1.4968      1.00000
      5      -0.2875      1.00000
      6       0.4703      1.00000
      7       1.3406      1.00000
      8       2.4144      1.00000
      9       3.7946     -0.00033
     10       4.0904     -0.00000
     11       6.2673     -0.00000
     12       6.7398     -0.00000
     13       7.6965     -0.00000
     14       8.4554     -0.00000
     15       8.9458      0.00000
     16       9.4080      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.7067      1.00000
      2      -4.7197      1.00000
      3      -3.3318      1.00000
      4      -1.4968      1.00000
      5      -0.2875      1.00000
      6       0.4703      1.00000
      7       1.3406      1.00000
      8       2.4144      1.00000
      9       3.7946     -0.00033
     10       4.0904     -0.00000
     11       6.2673     -0.00000
     12       6.7398     -0.00000
     13       7.6965     -0.00000
     14       8.4554     -0.00000
     15       8.9458      0.00000
     16       9.4394      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.2291      1.00000
      2      -3.2036      1.00000
      3      -2.2366      1.00000
      4      -2.2353      1.00000
      5      -1.0919      1.00000
      6      -0.6963      1.00000
      7       0.8166      1.00000
      8       1.5817      1.00000
      9       3.6082     -0.01316
     10       3.7662     -0.00066
     11       5.8271     -0.00000
     12       6.2254     -0.00000
     13       7.3529     -0.00000
     14       8.1792     -0.00000
     15       9.0463      0.00000
     16       9.3154      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2291      1.00000
      2      -3.2036      1.00000
      3      -2.2366      1.00000
      4      -2.2353      1.00000
      5      -1.0919      1.00000
      6      -0.6963      1.00000
      7       0.8166      1.00000
      8       1.5817      1.00000
      9       3.6082     -0.01316
     10       3.7662     -0.00066
     11       5.8271     -0.00000
     12       6.2254     -0.00000
     13       7.3529     -0.00000
     14       8.1792     -0.00000
     15       9.0463      0.00000
     16       9.3156      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2291      1.00000
      2      -3.2036      1.00000
      3      -2.2366      1.00000
      4      -2.2353      1.00000
      5      -1.0919      1.00000
      6      -0.6963      1.00000
      7       0.8166      1.00000
      8       1.5817      1.00000
      9       3.6082     -0.01316
     10       3.7662     -0.00066
     11       5.8271     -0.00000
     12       6.2254     -0.00000
     13       7.3529     -0.00000
     14       8.1792     -0.00000
     15       9.0463      0.00000
     16       9.3151      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9447      1.00000
      2      -6.9650      1.00000
      3      -5.5801      1.00000
      4      -3.7072      1.00000
      5      -1.1884      1.00000
      6       1.4364      1.00000
      7       4.3429     -0.00000
      8       5.4346     -0.00000
      9       5.8406     -0.00000
     10       6.4797     -0.00000
     11       6.7988     -0.00000
     12       7.3071     -0.00000
     13       7.7848     -0.00000
     14       7.8993     -0.00000
     15       8.0145     -0.00000
     16       9.4637      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9447      1.00000
      2      -6.9650      1.00000
      3      -5.5801      1.00000
      4      -3.7072      1.00000
      5      -1.1884      1.00000
      6       1.4364      1.00000
      7       4.3429     -0.00000
      8       5.4346     -0.00000
      9       5.8406     -0.00000
     10       6.4797     -0.00000
     11       6.7988     -0.00000
     12       7.3071     -0.00000
     13       7.7848     -0.00000
     14       7.8993     -0.00000
     15       8.0145     -0.00000
     16       9.4537      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9447      1.00000
      2      -6.9650      1.00000
      3      -5.5801      1.00000
      4      -3.7072      1.00000
      5      -1.1884      1.00000
      6       1.4364      1.00000
      7       4.3429     -0.00000
      8       5.4346     -0.00000
      9       5.8406     -0.00000
     10       6.4797     -0.00000
     11       6.7988     -0.00000
     12       7.3071     -0.00000
     13       7.7848     -0.00000
     14       7.8993     -0.00000
     15       8.0145     -0.00000
     16       9.4071      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.2035      1.00000
      2      -5.2190      1.00000
      3      -3.8293      1.00000
      4      -1.9711      1.00000
      5       0.4551      1.00000
      6       1.8908      1.00000
      7       2.7684      1.00206
      8       3.5183     -0.03238
      9       4.4319     -0.00000
     10       4.5847     -0.00000
     11       5.4852     -0.00000
     12       6.0616     -0.00000
     13       6.6794     -0.00000
     14       7.1669     -0.00000
     15       8.4660     -0.00000
     16       8.8341      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.2035      1.00000
      2      -5.2190      1.00000
      3      -3.8293      1.00000
      4      -1.9711      1.00000
      5       0.4551      1.00000
      6       1.8908      1.00000
      7       2.7684      1.00206
      8       3.5183     -0.03238
      9       4.4319     -0.00000
     10       4.5847     -0.00000
     11       5.4852     -0.00000
     12       6.0616     -0.00000
     13       6.6794     -0.00000
     14       7.1669     -0.00000
     15       8.4674     -0.00000
     16       8.8367      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.2035      1.00000
      2      -5.2190      1.00000
      3      -3.8293      1.00000
      4      -1.9711      1.00000
      5       0.4551      1.00000
      6       1.8908      1.00000
      7       2.7684      1.00206
      8       3.5183     -0.03238
      9       4.4319     -0.00000
     10       4.5847     -0.00000
     11       5.4852     -0.00000
     12       6.0616     -0.00000
     13       6.6794     -0.00000
     14       7.1669     -0.00000
     15       8.4676     -0.00000
     16       8.8402      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.2035      1.00000
      2      -5.2190      1.00000
      3      -3.8293      1.00000
      4      -1.9711      1.00000
      5       0.4551      1.00000
      6       1.8908      1.00000
      7       2.7684      1.00206
      8       3.5183     -0.03238
      9       4.4319     -0.00000
     10       4.5847     -0.00000
     11       5.4852     -0.00000
     12       6.0616     -0.00000
     13       6.6794     -0.00000
     14       7.1669     -0.00000
     15       8.4660     -0.00000
     16       8.8335      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.2035      1.00000
      2      -5.2190      1.00000
      3      -3.8293      1.00000
      4      -1.9711      1.00000
      5       0.4551      1.00000
      6       1.8908      1.00000
      7       2.7684      1.00206
      8       3.5183     -0.03238
      9       4.4319     -0.00000
     10       4.5847     -0.00000
     11       5.4852     -0.00000
     12       6.0616     -0.00000
     13       6.6794     -0.00000
     14       7.1669     -0.00000
     15       8.4662     -0.00000
     16       8.8733      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.2035      1.00000
      2      -5.2190      1.00000
      3      -3.8293      1.00000
      4      -1.9711      1.00000
      5       0.4551      1.00000
      6       1.8908      1.00000
      7       2.7684      1.00206
      8       3.5183     -0.03238
      9       4.4319     -0.00000
     10       4.5847     -0.00000
     11       5.4852     -0.00000
     12       6.0616     -0.00000
     13       6.6794     -0.00000
     14       7.1669     -0.00000
     15       8.4660     -0.00000
     16       8.8335      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9586      1.00000
      2      -2.9747      1.00000
      3      -1.6061      1.00000
      4      -1.2280      1.00000
      5      -0.3509      1.00000
      6       0.1798      1.00000
      7       1.3023      1.00000
      8       2.8172      1.00529
      9       3.1785      0.75370
     10       4.0619     -0.00000
     11       4.8282     -0.00000
     12       5.6195     -0.00000
     13       5.8974     -0.00000
     14       6.7823     -0.00000
     15       7.9247     -0.00000
     16       8.2809     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9586      1.00000
      2      -2.9747      1.00000
      3      -1.6061      1.00000
      4      -1.2280      1.00000
      5      -0.3509      1.00000
      6       0.1798      1.00000
      7       1.3023      1.00000
      8       2.8172      1.00529
      9       3.1785      0.75371
     10       4.0619     -0.00000
     11       4.8282     -0.00000
     12       5.6195     -0.00000
     13       5.8974     -0.00000
     14       6.7823     -0.00000
     15       7.9247     -0.00000
     16       8.2868     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9586      1.00000
      2      -2.9747      1.00000
      3      -1.6061      1.00000
      4      -1.2280      1.00000
      5      -0.3509      1.00000
      6       0.1798      1.00000
      7       1.3023      1.00000
      8       2.8172      1.00529
      9       3.1785      0.75368
     10       4.0619     -0.00000
     11       4.8282     -0.00000
     12       5.6195     -0.00000
     13       5.8974     -0.00000
     14       6.7823     -0.00000
     15       7.9247     -0.00000
     16       8.2765     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9586      1.00000
      2      -2.9747      1.00000
      3      -1.6061      1.00000
      4      -1.2280      1.00000
      5      -0.3509      1.00000
      6       0.1798      1.00000
      7       1.3023      1.00000
      8       2.8172      1.00529
      9       3.1785      0.75370
     10       4.0619     -0.00000
     11       4.8282     -0.00000
     12       5.6195     -0.00000
     13       5.8974     -0.00000
     14       6.7823     -0.00000
     15       7.9247     -0.00000
     16       8.3813     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9586      1.00000
      2      -2.9747      1.00000
      3      -1.6061      1.00000
      4      -1.2280      1.00000
      5      -0.3509      1.00000
      6       0.1798      1.00000
      7       1.3023      1.00000
      8       2.8172      1.00529
      9       3.1785      0.75368
     10       4.0619     -0.00000
     11       4.8282     -0.00000
     12       5.6195     -0.00000
     13       5.8974     -0.00000
     14       6.7823     -0.00000
     15       7.9247     -0.00000
     16       8.3248     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9586      1.00000
      2      -2.9747      1.00000
      3      -1.6061      1.00000
      4      -1.2280      1.00000
      5      -0.3509      1.00000
      6       0.1798      1.00000
      7       1.3023      1.00000
      8       2.8172      1.00529
      9       3.1785      0.75371
     10       4.0619     -0.00000
     11       4.8282     -0.00000
     12       5.6195     -0.00000
     13       5.8974     -0.00000
     14       6.7823     -0.00000
     15       7.9250     -0.00000
     16       8.2966     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.2059      1.00000
      2      -3.2225      1.00000
      3      -1.8419      1.00000
      4      -0.0658      1.00000
      5       1.1883      1.00000
      6       1.1956      1.00000
      7       1.7583      1.00000
      8       2.1607      1.00000
      9       2.9213      1.02304
     10       3.4294     -0.01789
     11       4.2068     -0.00000
     12       5.3085     -0.00000
     13       5.3516     -0.00000
     14       6.0187     -0.00000
     15       7.8894     -0.00000
     16       7.9374     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.2059      1.00000
      2      -3.2225      1.00000
      3      -1.8419      1.00000
      4      -0.0658      1.00000
      5       1.1883      1.00000
      6       1.1956      1.00000
      7       1.7583      1.00000
      8       2.1607      1.00000
      9       2.9213      1.02304
     10       3.4294     -0.01789
     11       4.2068     -0.00000
     12       5.3085     -0.00000
     13       5.3516     -0.00000
     14       6.0187     -0.00000
     15       7.8880     -0.00000
     16       7.9371     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.2059      1.00000
      2      -3.2225      1.00000
      3      -1.8419      1.00000
      4      -0.0658      1.00000
      5       1.1883      1.00000
      6       1.1956      1.00000
      7       1.7583      1.00000
      8       2.1607      1.00000
      9       2.9213      1.02304
     10       3.4294     -0.01789
     11       4.2068     -0.00000
     12       5.3085     -0.00000
     13       5.3516     -0.00000
     14       6.0187     -0.00000
     15       7.8892     -0.00000
     16       7.9370     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.7278      1.00000
      2      -1.6992      1.00000
      3      -0.7742      1.00000
      4      -0.7342      1.00000
      5       0.3583      1.00000
      6       0.7273      1.00000
      7       0.9875      1.00000
      8       1.7638      1.00000
      9       2.3159      1.00000
     10       2.5787      1.00001
     11       3.9087     -0.00001
     12       5.2105     -0.00000
     13       5.4595     -0.00000
     14       5.6161     -0.00000
     15       7.3073     -0.00000
     16       7.6476     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7278      1.00000
      2      -1.6992      1.00000
      3      -0.7742      1.00000
      4      -0.7342      1.00000
      5       0.3583      1.00000
      6       0.7273      1.00000
      7       0.9875      1.00000
      8       1.7638      1.00000
      9       2.3159      1.00000
     10       2.5787      1.00001
     11       3.9087     -0.00001
     12       5.2105     -0.00000
     13       5.4595     -0.00000
     14       5.6161     -0.00000
     15       7.3072     -0.00000
     16       7.6392     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7278      1.00000
      2      -1.6992      1.00000
      3      -0.7742      1.00000
      4      -0.7342      1.00000
      5       0.3583      1.00000
      6       0.7273      1.00000
      7       0.9875      1.00000
      8       1.7638      1.00000
      9       2.3159      1.00000
     10       2.5787      1.00001
     11       3.9087     -0.00001
     12       5.2105     -0.00000
     13       5.4595     -0.00000
     14       5.6161     -0.00000
     15       7.3072     -0.00000
     16       7.6409     -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
  8.063  13.764   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.764  23.489   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.764  23.489  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.251 -62.090  -0.000  -0.082  -0.000   0.000  -0.022   0.000
-62.090  33.163   0.000   0.035   0.000  -0.000   0.013  -0.000
 -0.000   0.000   2.114   0.000   0.000  -0.328  -0.000  -0.000
 -0.082   0.035   0.000   1.661   0.000  -0.000  -0.255  -0.000
 -0.000   0.000   0.000   0.000   2.114  -0.000  -0.000  -0.328
  0.000  -0.000  -0.328  -0.000  -0.000   0.051   0.000   0.000
 -0.022   0.013  -0.000  -0.255  -0.000   0.000   0.039   0.000
  0.000  -0.000  -0.000  -0.000  -0.328   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      0.0011: real time      0.0011
    FORHF :  cpu time    200.8518: real time    201.5757
    FORNL :  cpu time      0.2592: real time      0.2610
    FORCOR:  cpu time      1.2504: real time      1.2535
    OFIELD:  cpu time      0.0002: real time      0.0002

 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
 -----------------------------------------------------------------------------------------------
   -.526E-05 0.839E-06 0.184E+03   0.507E-13 0.259E-13 -.183E+03   0.544E-05 -.132E-05 -.122E+01
   -.806E-06 -.897E-06 0.928E+02   0.682E-14 0.460E-14 -.929E+02   0.766E-06 0.132E-05 0.183E+00
   -.108E-05 -.197E-05 -.629E+00   -.158E-12 -.831E-13 0.622E+00   0.224E-05 0.318E-05 0.922E-02
   0.547E-06 -.406E-05 -.940E+02   0.145E-12 0.788E-13 0.939E+02   0.116E-05 0.603E-05 0.583E-01
   0.172E-05 0.950E-06 -.183E+03   -.402E-13 -.228E-13 0.182E+03   -.153E-05 -.604E-06 0.972E+00
 -----------------------------------------------------------------------------------------------
   -.443E-05 -.507E-05 -.575E-02   0.439E-14 0.346E-14 0.000E+00   0.807E-05 0.861E-05 -.206E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000001     -0.088130
      0.00000      0.00000      2.33311        -0.000000     -0.000000      0.088685
      1.42873      0.82488      4.62787         0.000001      0.000001      0.003030
      2.85746      1.64976      6.92503         0.000001      0.000001      0.001695
      0.00000      0.00000      9.30607        -0.000001     -0.000001     -0.005281
 -----------------------------------------------------------------------------------
    total drift:                                0.000004      0.000004     -0.005488


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88881724 eV

  energy  without entropy=      -13.89073516  energy(sigma->0) =      -13.88945655
 
 d Force = 0.5055667E-05[ 0.292E-05, 0.719E-05]  d Energy = 0.1562939E-04-0.106E-04
 d Force = 0.1105644E-01[ 0.110E-01, 0.111E-01]  d Ewald  = 0.1105644E-01 0.966E-10


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


    POTLOK:  cpu time      1.2517: real time      1.2548


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.193E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.9025
 eigenvalue spectrum of G is  1.9025


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


    WAVPRE:  cpu time      0.0039: real time      0.4688
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0577: real time      0.0579
    POTLOK:  cpu time      1.2544: real time      1.2576
    EDDIAG:  cpu time    255.0778: real time    256.0111
    CHARGE:  cpu time      0.1360: real time      0.1367
 writing wavefunctions
     LOOP+:  cpu time   2244.3722: real time   2253.5438


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


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.7998: real time      0.8015
    TRIAL :  cpu time    253.4823: real time    254.4088
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1360: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time    254.8799: real time    255.8747

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1898646E-03  (-0.8856987E-03)
 number of electron      15.0000000 magnetization      -0.0000009
 augmentation part       -0.0007723 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.33502109
  -Hartree energ DENC   =      -716.74613625
  -exchange      EXHF   =        33.38118798
  -V(xc)+E(xc)   XCENC  =       -83.51786718
  PAW double counting   =    101664.61462089  -101563.66408965
  entropy T*S    EENTRO =         0.00191901
  eigenvalues    EBANDS =       -34.87465635
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88862174 eV

  energy without entropy =      -13.89054075  energy(sigma->0) =      -13.88926141
  exchange ACFDT corr.  =        -0.00172592  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      0.7993: real time      0.8010
    TRIAL :  cpu time    253.4666: real time    254.3882
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1410: real time      0.1417
    --------------------------------------------
      LOOP:  cpu time    254.8670: real time    255.7925

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1141798E-03  (-0.8400669E-03)
 number of electron      15.0000000 magnetization      -0.0000009
 augmentation part       -0.0007728 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.33502109
  -Hartree energ DENC   =      -716.70262256
  -exchange      EXHF   =        33.38116362
  -V(xc)+E(xc)   XCENC  =       -83.51788792
  PAW double counting   =    101664.02987624  -101563.07933990
  entropy T*S    EENTRO =         0.00190209
  eigenvalues    EBANDS =       -34.91802139
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88850756 eV

  energy without entropy =      -13.89040965  energy(sigma->0) =      -13.88914159
  exchange ACFDT corr.  =        -0.00172248  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      0.7978: real time      0.7996
    TRIAL :  cpu time    254.0123: real time    254.9577
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1350: real time      0.1357
    --------------------------------------------
      LOOP:  cpu time    255.4052: real time    256.3545

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2766036E-03  (-0.1998938E-04)
 number of electron      15.0000000 magnetization      -0.0000009
 augmentation part       -0.0007730 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.33502109
  -Hartree energ DENC   =      -716.66666179
  -exchange      EXHF   =        33.38106172
  -V(xc)+E(xc)   XCENC  =       -83.51791375
  PAW double counting   =    101664.83798317  -101563.88743243
  entropy T*S    EENTRO =         0.00190611
  eigenvalues    EBANDS =       -34.95412852
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88878416 eV

  energy without entropy =      -13.89069027  energy(sigma->0) =      -13.88941953
  exchange ACFDT corr.  =        -0.00173197  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4583
    SETDIJ:  cpu time      0.7960: real time      0.7977
    TRIAL :  cpu time    253.6649: real time    254.5930
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1361: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time    255.0566: real time    255.9884

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1711843E-04  (-0.1056756E-03)
 number of electron      15.0000000 magnetization      -0.0000009
 augmentation part       -0.0007731 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.33502109
  -Hartree energ DENC   =      -716.69766024
  -exchange      EXHF   =        33.38116709
  -V(xc)+E(xc)   XCENC  =       -83.51787714
  PAW double counting   =    101665.43717590  -101564.48661934
  entropy T*S    EENTRO =         0.00191490
  eigenvalues    EBANDS =       -34.92329899
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88880128 eV

  energy without entropy =      -13.89071618  energy(sigma->0) =      -13.88943958
  exchange ACFDT corr.  =        -0.00172936  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4584
    SETDIJ:  cpu time      0.7969: real time      0.7986
    TRIAL :  cpu time    253.1372: real time    254.0579
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1345: real time      0.1351
    --------------------------------------------
      LOOP:  cpu time    254.5282: real time    255.4527

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2186537E-04  (-0.1227418E-03)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0007733 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.33502109
  -Hartree energ DENC   =      -716.72857183
  -exchange      EXHF   =        33.38126847
  -V(xc)+E(xc)   XCENC  =       -83.51784625
  PAW double counting   =    101665.68200737  -101564.73144812
  entropy T*S    EENTRO =         0.00190914
  eigenvalues    EBANDS =       -34.89250929
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88877941 eV

  energy without entropy =      -13.89068855  energy(sigma->0) =      -13.88941579
  exchange ACFDT corr.  =        -0.00172395  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4583
    SETDIJ:  cpu time      0.7996: real time      0.8013
    TRIAL :  cpu time    254.0604: real time    254.9922
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1409: real time      0.1416
    --------------------------------------------
      LOOP:  cpu time    255.4605: real time    256.3962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3796877E-04  (-0.6013690E-05)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0007734 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.33502109
  -Hartree energ DENC   =      -716.71556108
  -exchange      EXHF   =        33.38120503
  -V(xc)+E(xc)   XCENC  =       -83.51786579
  PAW double counting   =    101666.07684936  -101565.12628934
  entropy T*S    EENTRO =         0.00190751
  eigenvalues    EBANDS =       -34.90547004
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88881738 eV

  energy without entropy =      -13.89072489  energy(sigma->0) =      -13.88945322
  exchange ACFDT corr.  =        -0.00172723  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4560: real time      0.4574
    SETDIJ:  cpu time      0.7948: real time      0.7965
    TRIAL :  cpu time    253.9001: real time    254.8294
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1402: real time      0.1409
    --------------------------------------------
      LOOP:  cpu time    255.2937: real time    256.2268

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4693954E-05  (-0.1232499E-04)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0007735 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.33502109
  -Hartree energ DENC   =      -716.70045881
  -exchange      EXHF   =        33.38115323
  -V(xc)+E(xc)   XCENC  =       -83.51788526
  PAW double counting   =    101666.21055055  -101565.25999475
  entropy T*S    EENTRO =         0.00190915
  eigenvalues    EBANDS =       -34.92049989
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88882208 eV

  energy without entropy =      -13.89073122  energy(sigma->0) =      -13.88945846
  exchange ACFDT corr.  =        -0.00172815  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.7986: real time      0.8003
    TRIAL :  cpu time    253.9210: real time    254.8540
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1407: real time      0.1414
    --------------------------------------------
      LOOP:  cpu time    255.3199: real time    256.2567

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3619812E-05  (-0.1773616E-04)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0007737 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.33502109
  -Hartree energ DENC   =      -716.69968087
  -exchange      EXHF   =        33.38115125
  -V(xc)+E(xc)   XCENC  =       -83.51788798
  PAW double counting   =    101666.28831527  -101565.33776092
  entropy T*S    EENTRO =         0.00190820
  eigenvalues    EBANDS =       -34.92126969
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88881846 eV

  energy without entropy =      -13.89072666  energy(sigma->0) =      -13.88945452
  exchange ACFDT corr.  =        -0.00172714  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.7986: real time      0.8003
    TRIAL :  cpu time    254.3593: real time    255.2884
    CORREC:  cpu time      0.0023: real time      0.0024
    EDDIAG:  cpu time    254.1626: real time    255.0948
    CHARGE:  cpu time      0.1403: real time      0.1409
    --------------------------------------------
      LOOP:  cpu time    509.9209: real time    511.7861

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5161953E-05  (-0.1350952E-05)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0007738 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.33502109
  -Hartree energ DENC   =      -716.70353616
  -exchange      EXHF   =        33.38117001
  -V(xc)+E(xc)   XCENC  =       -83.51788565
  PAW double counting   =    101666.46941391  -101565.51885775
  entropy T*S    EENTRO =         0.00190897
  eigenvalues    EBANDS =       -34.91742639
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88882362 eV

  energy without entropy =      -13.89073259  energy(sigma->0) =      -13.88945994
  exchange ACFDT corr.  =        -0.00172763  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8600


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8127       2 -69.7041       3 -69.7538       4 -69.7066       5 -69.8265
 
 
 
 E-fermi :   3.2411     XC(G=0):  -5.1070     alpha+bet : -8.9779

 Fermi energy:         3.2410552255

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9217      1.00000
      2      -9.9499      1.00000
      3      -8.5790      1.00000
      4      -6.7171      1.00000
      5      -4.2268      1.00000
      6      -1.5029      1.00000
      7       1.7981      1.00000
      8       4.6965     -0.00000
      9       5.3682     -0.00000
     10       7.9191     -0.00000
     11       8.0205     -0.00000
     12      11.8926      0.00000
     13      12.2200      0.00000
     14      16.0218      0.00000
     15      16.0276      0.00000
     16      16.0363      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6741      1.00000
      2      -9.7017      1.00000
      3      -8.3295      1.00000
      4      -6.4657      1.00000
      5      -3.9700      1.00000
      6      -1.2521      1.00000
      7       2.0522      1.00000
      8       4.9144     -0.00000
      9       5.5758     -0.00000
     10       8.1182     -0.00000
     11       8.2158     -0.00000
     12      12.0245      0.00000
     13      12.3130      0.00000
     14      12.8005      0.00000
     15      13.5938      0.00000
     16      14.1393      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6741      1.00000
      2      -9.7017      1.00000
      3      -8.3295      1.00000
      4      -6.4657      1.00000
      5      -3.9700      1.00000
      6      -1.2521      1.00000
      7       2.0522      1.00000
      8       4.9144     -0.00000
      9       5.5758     -0.00000
     10       8.1182     -0.00000
     11       8.2158     -0.00000
     12      12.0245      0.00000
     13      12.3130      0.00000
     14      12.8005      0.00000
     15      13.5938      0.00000
     16      14.1399      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6741      1.00000
      2      -9.7017      1.00000
      3      -8.3295      1.00000
      4      -6.4657      1.00000
      5      -3.9700      1.00000
      6      -1.2521      1.00000
      7       2.0522      1.00000
      8       4.9144     -0.00000
      9       5.5758     -0.00000
     10       8.1182     -0.00000
     11       8.2158     -0.00000
     12      12.0245      0.00000
     13      12.3130      0.00000
     14      12.8005      0.00000
     15      13.5938      0.00000
     16      14.1697      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9311      1.00000
      2      -8.9566      1.00000
      3      -7.5805      1.00000
      4      -5.7122      1.00000
      5      -3.2028      1.00000
      6      -0.5032      1.00000
      7       2.7866      1.00301
      8       5.5377     -0.00000
      9       6.1892     -0.00000
     10       8.3732     -0.00000
     11       8.7568      0.00000
     12       9.2691      0.00000
     13       9.7183      0.00000
     14      10.8029      0.00000
     15      12.2730      0.00000
     16      12.6264      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9311      1.00000
      2      -8.9566      1.00000
      3      -7.5805      1.00000
      4      -5.7122      1.00000
      5      -3.2028      1.00000
      6      -0.5032      1.00000
      7       2.7866      1.00301
      8       5.5377     -0.00000
      9       6.1892     -0.00000
     10       8.3732     -0.00000
     11       8.7568      0.00000
     12       9.2691      0.00000
     13       9.7183      0.00000
     14      10.8029      0.00000
     15      12.2793      0.00000
     16      12.6254      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9311      1.00000
      2      -8.9566      1.00000
      3      -7.5805      1.00000
      4      -5.7122      1.00000
      5      -3.2028      1.00000
      6      -0.5032      1.00000
      7       2.7866      1.00301
      8       5.5377     -0.00000
      9       6.1892     -0.00000
     10       8.3732     -0.00000
     11       8.7568      0.00000
     12       9.2691      0.00000
     13       9.7183      0.00000
     14      10.8029      0.00000
     15      12.2728      0.00000
     16      12.6267      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6920      1.00000
      2      -7.7134      1.00000
      3      -6.3311      1.00000
      4      -4.4578      1.00000
      5      -1.9371      1.00000
      6       0.7186      1.00000
      7       3.7735     -0.00054
      8       4.9969     -0.00000
      9       5.9618     -0.00000
     10       6.7297     -0.00000
     11       7.1831     -0.00000
     12       7.3369     -0.00000
     13       8.7960      0.00000
     14       9.7308      0.00000
     15       9.9804      0.00000
     16      10.8871      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6920      1.00000
      2      -7.7134      1.00000
      3      -6.3311      1.00000
      4      -4.4578      1.00000
      5      -1.9371      1.00000
      6       0.7186      1.00000
      7       3.7735     -0.00054
      8       4.9969     -0.00000
      9       5.9618     -0.00000
     10       6.7297     -0.00000
     11       7.1831     -0.00000
     12       7.3369     -0.00000
     13       8.7960      0.00000
     14       9.7308      0.00000
     15       9.9804      0.00000
     16      10.8859      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6920      1.00000
      2      -7.7134      1.00000
      3      -6.3311      1.00000
      4      -4.4578      1.00000
      5      -1.9371      1.00000
      6       0.7186      1.00000
      7       3.7735     -0.00054
      8       4.9969     -0.00000
      9       5.9618     -0.00000
     10       6.7297     -0.00000
     11       7.1831     -0.00000
     12       7.3369     -0.00000
     13       8.7960      0.00000
     14       9.7308      0.00000
     15       9.9804      0.00000
     16      10.8859      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9542      1.00000
      2      -5.9692      1.00000
      3      -4.5801      1.00000
      4      -2.7126      1.00000
      5      -0.2595      1.00000
      6       1.1596      1.00000
      7       2.0897      1.00000
      8       2.8646      1.01150
      9       3.7696     -0.00060
     10       5.4629     -0.00000
     11       5.7482     -0.00000
     12       7.7446     -0.00000
     13       8.2254     -0.00000
     14       8.6932     -0.00000
     15       9.9684      0.00000
     16      10.7897      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9542      1.00000
      2      -5.9692      1.00000
      3      -4.5801      1.00000
      4      -2.7126      1.00000
      5      -0.2595      1.00000
      6       1.1596      1.00000
      7       2.0897      1.00000
      8       2.8646      1.01150
      9       3.7696     -0.00060
     10       5.4629     -0.00000
     11       5.7482     -0.00000
     12       7.7446     -0.00000
     13       8.2254     -0.00000
     14       8.6932     -0.00000
     15       9.9684      0.00000
     16      10.8938      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9542      1.00000
      2      -5.9692      1.00000
      3      -4.5801      1.00000
      4      -2.7126      1.00000
      5      -0.2595      1.00000
      6       1.1596      1.00000
      7       2.0897      1.00000
      8       2.8646      1.01150
      9       3.7696     -0.00060
     10       5.4629     -0.00000
     11       5.7482     -0.00000
     12       7.7446     -0.00000
     13       8.2254     -0.00000
     14       8.6932     -0.00000
     15       9.9684      0.00000
     16      10.7911      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7140      1.00000
      2      -3.7241      1.00000
      3      -2.3489      1.00000
      4      -1.9838      1.00000
      5      -1.0852      1.00000
      6      -0.5378      1.00000
      7       0.5753      1.00000
      8       2.1918      1.00000
      9       2.5963      1.00003
     10       4.6680     -0.00000
     11       4.8953     -0.00000
     12       7.1661     -0.00000
     13       7.6751     -0.00000
     14       9.8147      0.00000
     15       9.9940      0.00000
     16      10.4989      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7140      1.00000
      2      -3.7241      1.00000
      3      -2.3489      1.00000
      4      -1.9838      1.00000
      5      -1.0852      1.00000
      6      -0.5378      1.00000
      7       0.5753      1.00000
      8       2.1918      1.00000
      9       2.5963      1.00003
     10       4.6680     -0.00000
     11       4.8953     -0.00000
     12       7.1661     -0.00000
     13       7.6751     -0.00000
     14       9.8147      0.00000
     15       9.9941      0.00000
     16      10.5188      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7140      1.00000
      2      -3.7241      1.00000
      3      -2.3489      1.00000
      4      -1.9838      1.00000
      5      -1.0852      1.00000
      6      -0.5378      1.00000
      7       0.5753      1.00000
      8       2.1918      1.00000
      9       2.5963      1.00003
     10       4.6680     -0.00000
     11       4.8953     -0.00000
     12       7.1661     -0.00000
     13       7.6751     -0.00000
     14       9.8147      0.00000
     15       9.9938      0.00000
     16      10.5169      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1788      1.00000
      2      -9.2050      1.00000
      3      -7.8302      1.00000
      4      -5.9633      1.00000
      5      -3.4580      1.00000
      6      -0.7520      1.00000
      7       2.5474      1.00001
      8       5.3390     -0.00000
      9       5.9876     -0.00000
     10       8.4957     -0.00000
     11       8.5673     -0.00000
     12      10.9459      0.00000
     13      10.9860      0.00000
     14      11.5235      0.00000
     15      11.6834      0.00000
     16      12.5847      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1788      1.00000
      2      -9.2050      1.00000
      3      -7.8302      1.00000
      4      -5.9633      1.00000
      5      -3.4580      1.00000
      6      -0.7520      1.00000
      7       2.5474      1.00001
      8       5.3390     -0.00000
      9       5.9876     -0.00000
     10       8.4957     -0.00000
     11       8.5673     -0.00000
     12      10.9459      0.00000
     13      10.9860      0.00000
     14      11.5235      0.00000
     15      11.6835      0.00000
     16      12.5427      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1788      1.00000
      2      -9.2050      1.00000
      3      -7.8302      1.00000
      4      -5.9633      1.00000
      5      -3.4580      1.00000
      6      -0.7520      1.00000
      7       2.5474      1.00001
      8       5.3390     -0.00000
      9       5.9876     -0.00000
     10       8.4957     -0.00000
     11       8.5673     -0.00000
     12      10.9459      0.00000
     13      10.9860      0.00000
     14      11.5235      0.00000
     15      11.6836      0.00000
     16      12.5665      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1878      1.00000
      2      -8.2109      1.00000
      3      -6.8311      1.00000
      4      -4.9593      1.00000
      5      -2.4409      1.00000
      6       0.2375      1.00000
      7       3.4701     -0.03437
      8       6.0160     -0.00000
      9       6.7292     -0.00000
     10       7.2676     -0.00000
     11       7.9103     -0.00000
     12       8.9484      0.00000
     13       9.1574      0.00000
     14       9.6018      0.00000
     15       9.8012      0.00000
     16      10.2455      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1878      1.00000
      2      -8.2109      1.00000
      3      -6.8311      1.00000
      4      -4.9593      1.00000
      5      -2.4409      1.00000
      6       0.2375      1.00000
      7       3.4701     -0.03437
      8       6.0160     -0.00000
      9       6.7292     -0.00000
     10       7.2676     -0.00000
     11       7.9103     -0.00000
     12       8.9484      0.00000
     13       9.1574      0.00000
     14       9.6018      0.00000
     15       9.8012      0.00000
     16      10.2455      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1878      1.00000
      2      -8.2109      1.00000
      3      -6.8311      1.00000
      4      -4.9593      1.00000
      5      -2.4409      1.00000
      6       0.2375      1.00000
      7       3.4701     -0.03437
      8       6.0160     -0.00000
      9       6.7292     -0.00000
     10       7.2676     -0.00000
     11       7.9103     -0.00000
     12       8.9484      0.00000
     13       9.1574      0.00000
     14       9.6018      0.00000
     15       9.8012      0.00000
     16      10.2455      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1878      1.00000
      2      -8.2109      1.00000
      3      -6.8311      1.00000
      4      -4.9593      1.00000
      5      -2.4409      1.00000
      6       0.2375      1.00000
      7       3.4701     -0.03437
      8       6.0160     -0.00000
      9       6.7292     -0.00000
     10       7.2676     -0.00000
     11       7.9103     -0.00000
     12       8.9484      0.00000
     13       9.1574      0.00000
     14       9.6018      0.00000
     15       9.8012      0.00000
     16      10.2455      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1878      1.00000
      2      -8.2109      1.00000
      3      -6.8311      1.00000
      4      -4.9593      1.00000
      5      -2.4409      1.00000
      6       0.2375      1.00000
      7       3.4701     -0.03437
      8       6.0160     -0.00000
      9       6.7292     -0.00000
     10       7.2676     -0.00000
     11       7.9103     -0.00000
     12       8.9484      0.00000
     13       9.1574      0.00000
     14       9.6018      0.00000
     15       9.8012      0.00000
     16      10.2455      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1878      1.00000
      2      -8.2109      1.00000
      3      -6.8311      1.00000
      4      -4.9593      1.00000
      5      -2.4409      1.00000
      6       0.2375      1.00000
      7       3.4701     -0.03437
      8       6.0160     -0.00000
      9       6.7292     -0.00000
     10       7.2676     -0.00000
     11       7.9103     -0.00000
     12       8.9484      0.00000
     13       9.1574      0.00000
     14       9.6018      0.00000
     15       9.8012      0.00000
     16      10.2455      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6992      1.00000
      2      -6.7173      1.00000
      3      -5.3305      1.00000
      4      -3.4577      1.00000
      5      -0.9465      1.00000
      6       1.6228      1.00000
      7       3.1492      0.84576
      8       4.2133     -0.00000
      9       5.1619     -0.00000
     10       5.6040     -0.00000
     11       7.1584     -0.00000
     12       7.5098     -0.00000
     13       8.0496     -0.00000
     14       8.4775     -0.00000
     15       9.0297      0.00000
     16       9.6546      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6992      1.00000
      2      -6.7173      1.00000
      3      -5.3305      1.00000
      4      -3.4577      1.00000
      5      -0.9465      1.00000
      6       1.6228      1.00000
      7       3.1492      0.84575
      8       4.2133     -0.00000
      9       5.1619     -0.00000
     10       5.6040     -0.00000
     11       7.1584     -0.00000
     12       7.5098     -0.00000
     13       8.0496     -0.00000
     14       8.4775     -0.00000
     15       9.0297      0.00000
     16       9.6546      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6992      1.00000
      2      -6.7173      1.00000
      3      -5.3305      1.00000
      4      -3.4577      1.00000
      5      -0.9465      1.00000
      6       1.6228      1.00000
      7       3.1492      0.84575
      8       4.2133     -0.00000
      9       5.1619     -0.00000
     10       5.6040     -0.00000
     11       7.1584     -0.00000
     12       7.5098     -0.00000
     13       8.0496     -0.00000
     14       8.4775     -0.00000
     15       9.0297      0.00000
     16       9.6546      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6992      1.00000
      2      -6.7173      1.00000
      3      -5.3305      1.00000
      4      -3.4577      1.00000
      5      -0.9465      1.00000
      6       1.6228      1.00000
      7       3.1492      0.84576
      8       4.2133     -0.00000
      9       5.1619     -0.00000
     10       5.6040     -0.00000
     11       7.1584     -0.00000
     12       7.5098     -0.00000
     13       8.0496     -0.00000
     14       8.4775     -0.00000
     15       9.0297      0.00000
     16       9.6546      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6992      1.00000
      2      -6.7173      1.00000
      3      -5.3305      1.00000
      4      -3.4577      1.00000
      5      -0.9465      1.00000
      6       1.6228      1.00000
      7       3.1492      0.84575
      8       4.2133     -0.00000
      9       5.1619     -0.00000
     10       5.6040     -0.00000
     11       7.1584     -0.00000
     12       7.5098     -0.00000
     13       8.0496     -0.00000
     14       8.4775     -0.00000
     15       9.0297      0.00000
     16       9.6546      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6992      1.00000
      2      -6.7173      1.00000
      3      -5.3305      1.00000
      4      -3.4577      1.00000
      5      -0.9465      1.00000
      6       1.6228      1.00000
      7       3.1492      0.84575
      8       4.2133     -0.00000
      9       5.1619     -0.00000
     10       5.6040     -0.00000
     11       7.1584     -0.00000
     12       7.5098     -0.00000
     13       8.0496     -0.00000
     14       8.4775     -0.00000
     15       9.0297      0.00000
     16       9.6546      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.7093      1.00000
      2      -4.7212      1.00000
      3      -3.3325      1.00000
      4      -1.4971      1.00000
      5      -0.2901      1.00000
      6       0.4690      1.00000
      7       1.3398      1.00000
      8       2.4138      1.00000
      9       3.7941     -0.00033
     10       4.0900     -0.00000
     11       6.2665     -0.00000
     12       6.7392     -0.00000
     13       7.6947     -0.00000
     14       8.4548     -0.00000
     15       8.9444      0.00000
     16       9.4546      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.7093      1.00000
      2      -4.7212      1.00000
      3      -3.3325      1.00000
      4      -1.4971      1.00000
      5      -0.2901      1.00000
      6       0.4690      1.00000
      7       1.3398      1.00000
      8       2.4138      1.00000
      9       3.7941     -0.00033
     10       4.0900     -0.00000
     11       6.2665     -0.00000
     12       6.7392     -0.00000
     13       7.6947     -0.00000
     14       8.4548     -0.00000
     15       8.9451      0.00000
     16       9.6189      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.7093      1.00000
      2      -4.7212      1.00000
      3      -3.3325      1.00000
      4      -1.4971      1.00000
      5      -0.2901      1.00000
      6       0.4690      1.00000
      7       1.3398      1.00000
      8       2.4138      1.00000
      9       3.7941     -0.00033
     10       4.0900     -0.00000
     11       6.2665     -0.00000
     12       6.7392     -0.00000
     13       7.6947     -0.00000
     14       8.4548     -0.00000
     15       8.9444      0.00000
     16       9.4073      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.7093      1.00000
      2      -4.7212      1.00000
      3      -3.3325      1.00000
      4      -1.4971      1.00000
      5      -0.2901      1.00000
      6       0.4690      1.00000
      7       1.3398      1.00000
      8       2.4138      1.00000
      9       3.7941     -0.00033
     10       4.0900     -0.00000
     11       6.2665     -0.00000
     12       6.7392     -0.00000
     13       7.6947     -0.00000
     14       8.4548     -0.00000
     15       8.9444      0.00000
     16       9.4089      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.7093      1.00000
      2      -4.7212      1.00000
      3      -3.3325      1.00000
      4      -1.4971      1.00000
      5      -0.2901      1.00000
      6       0.4690      1.00000
      7       1.3398      1.00000
      8       2.4138      1.00000
      9       3.7941     -0.00033
     10       4.0900     -0.00000
     11       6.2665     -0.00000
     12       6.7392     -0.00000
     13       7.6947     -0.00000
     14       8.4548     -0.00000
     15       8.9444      0.00000
     16       9.4070      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.7093      1.00000
      2      -4.7212      1.00000
      3      -3.3325      1.00000
      4      -1.4971      1.00000
      5      -0.2901      1.00000
      6       0.4690      1.00000
      7       1.3398      1.00000
      8       2.4138      1.00000
      9       3.7941     -0.00033
     10       4.0900     -0.00000
     11       6.2665     -0.00000
     12       6.7392     -0.00000
     13       7.6947     -0.00000
     14       8.4548     -0.00000
     15       8.9444      0.00000
     16       9.4070      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.2319      1.00000
      2      -3.2060      1.00000
      3      -2.2384      1.00000
      4      -2.2367      1.00000
      5      -1.0926      1.00000
      6      -0.6968      1.00000
      7       0.8164      1.00000
      8       1.5814      1.00000
      9       3.6078     -0.01315
     10       3.7651     -0.00066
     11       5.8264     -0.00000
     12       6.2247     -0.00000
     13       7.3508     -0.00000
     14       8.1784     -0.00000
     15       9.0450      0.00000
     16       9.3176      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2319      1.00000
      2      -3.2060      1.00000
      3      -2.2384      1.00000
      4      -2.2367      1.00000
      5      -1.0926      1.00000
      6      -0.6968      1.00000
      7       0.8164      1.00000
      8       1.5814      1.00000
      9       3.6078     -0.01315
     10       3.7651     -0.00066
     11       5.8264     -0.00000
     12       6.2247     -0.00000
     13       7.3508     -0.00000
     14       8.1784     -0.00000
     15       9.0450      0.00000
     16       9.3154      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2319      1.00000
      2      -3.2060      1.00000
      3      -2.2384      1.00000
      4      -2.2367      1.00000
      5      -1.0926      1.00000
      6      -0.6968      1.00000
      7       0.8164      1.00000
      8       1.5814      1.00000
      9       3.6078     -0.01315
     10       3.7651     -0.00066
     11       5.8264     -0.00000
     12       6.2247     -0.00000
     13       7.3508     -0.00000
     14       8.1784     -0.00000
     15       9.0450      0.00000
     16       9.3164      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9473      1.00000
      2      -6.9665      1.00000
      3      -5.5807      1.00000
      4      -3.7075      1.00000
      5      -1.1891      1.00000
      6       1.4357      1.00000
      7       4.3422     -0.00000
      8       5.4323     -0.00000
      9       5.8387     -0.00000
     10       6.4782     -0.00000
     11       6.7972     -0.00000
     12       7.3068     -0.00000
     13       7.7849     -0.00000
     14       7.9003     -0.00000
     15       8.0140     -0.00000
     16       9.4062      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9473      1.00000
      2      -6.9665      1.00000
      3      -5.5807      1.00000
      4      -3.7075      1.00000
      5      -1.1891      1.00000
      6       1.4357      1.00000
      7       4.3422     -0.00000
      8       5.4323     -0.00000
      9       5.8387     -0.00000
     10       6.4782     -0.00000
     11       6.7972     -0.00000
     12       7.3068     -0.00000
     13       7.7849     -0.00000
     14       7.9003     -0.00000
     15       8.0140     -0.00000
     16       9.4097      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9473      1.00000
      2      -6.9665      1.00000
      3      -5.5807      1.00000
      4      -3.7075      1.00000
      5      -1.1891      1.00000
      6       1.4357      1.00000
      7       4.3422     -0.00000
      8       5.4323     -0.00000
      9       5.8387     -0.00000
     10       6.4782     -0.00000
     11       6.7972     -0.00000
     12       7.3068     -0.00000
     13       7.7849     -0.00000
     14       7.9003     -0.00000
     15       8.0140     -0.00000
     16       9.4067      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.2061      1.00000
      2      -5.2205      1.00000
      3      -3.8299      1.00000
      4      -1.9714      1.00000
      5       0.4543      1.00000
      6       1.8884      1.00000
      7       2.7673      1.00204
      8       3.5171     -0.03244
      9       4.4312     -0.00000
     10       4.5826     -0.00000
     11       5.4839     -0.00000
     12       6.0613     -0.00000
     13       6.6792     -0.00000
     14       7.1663     -0.00000
     15       8.4665     -0.00000
     16       8.8354      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.2061      1.00000
      2      -5.2205      1.00000
      3      -3.8299      1.00000
      4      -1.9714      1.00000
      5       0.4543      1.00000
      6       1.8884      1.00000
      7       2.7673      1.00204
      8       3.5171     -0.03244
      9       4.4312     -0.00000
     10       4.5826     -0.00000
     11       5.4839     -0.00000
     12       6.0613     -0.00000
     13       6.6792     -0.00000
     14       7.1663     -0.00000
     15       8.4663     -0.00000
     16       8.8352      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.2061      1.00000
      2      -5.2205      1.00000
      3      -3.8299      1.00000
      4      -1.9714      1.00000
      5       0.4543      1.00000
      6       1.8884      1.00000
      7       2.7673      1.00204
      8       3.5171     -0.03244
      9       4.4312     -0.00000
     10       4.5826     -0.00000
     11       5.4839     -0.00000
     12       6.0613     -0.00000
     13       6.6792     -0.00000
     14       7.1663     -0.00000
     15       8.4661     -0.00000
     16       8.8322      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.2061      1.00000
      2      -5.2205      1.00000
      3      -3.8299      1.00000
      4      -1.9714      1.00000
      5       0.4543      1.00000
      6       1.8884      1.00000
      7       2.7673      1.00204
      8       3.5171     -0.03244
      9       4.4312     -0.00000
     10       4.5826     -0.00000
     11       5.4839     -0.00000
     12       6.0613     -0.00000
     13       6.6792     -0.00000
     14       7.1663     -0.00000
     15       8.4659     -0.00000
     16       8.8327      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.2061      1.00000
      2      -5.2205      1.00000
      3      -3.8299      1.00000
      4      -1.9714      1.00000
      5       0.4543      1.00000
      6       1.8884      1.00000
      7       2.7673      1.00204
      8       3.5171     -0.03244
      9       4.4312     -0.00000
     10       4.5826     -0.00000
     11       5.4839     -0.00000
     12       6.0613     -0.00000
     13       6.6792     -0.00000
     14       7.1663     -0.00000
     15       8.4661     -0.00000
     16       8.8374      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.2061      1.00000
      2      -5.2205      1.00000
      3      -3.8299      1.00000
      4      -1.9714      1.00000
      5       0.4543      1.00000
      6       1.8884      1.00000
      7       2.7673      1.00204
      8       3.5171     -0.03244
      9       4.4312     -0.00000
     10       4.5826     -0.00000
     11       5.4839     -0.00000
     12       6.0613     -0.00000
     13       6.6792     -0.00000
     14       7.1663     -0.00000
     15       8.4723     -0.00000
     16       8.8436      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9612      1.00000
      2      -2.9763      1.00000
      3      -1.6068      1.00000
      4      -1.2306      1.00000
      5      -0.3523      1.00000
      6       0.1793      1.00000
      7       1.3018      1.00000
      8       2.8167      1.00529
      9       3.1778      0.75320
     10       4.0597     -0.00000
     11       4.8271     -0.00000
     12       5.6189     -0.00000
     13       5.8966     -0.00000
     14       6.7817     -0.00000
     15       7.9243     -0.00000
     16       8.2763     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9612      1.00000
      2      -2.9763      1.00000
      3      -1.6068      1.00000
      4      -1.2306      1.00000
      5      -0.3523      1.00000
      6       0.1793      1.00000
      7       1.3018      1.00000
      8       2.8167      1.00529
      9       3.1778      0.75320
     10       4.0597     -0.00000
     11       4.8271     -0.00000
     12       5.6189     -0.00000
     13       5.8966     -0.00000
     14       6.7817     -0.00000
     15       7.9242     -0.00000
     16       8.3186     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9612      1.00000
      2      -2.9763      1.00000
      3      -1.6068      1.00000
      4      -1.2306      1.00000
      5      -0.3523      1.00000
      6       0.1793      1.00000
      7       1.3018      1.00000
      8       2.8167      1.00529
      9       3.1778      0.75321
     10       4.0597     -0.00000
     11       4.8271     -0.00000
     12       5.6189     -0.00000
     13       5.8966     -0.00000
     14       6.7817     -0.00000
     15       7.9242     -0.00000
     16       8.3494     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9612      1.00000
      2      -2.9763      1.00000
      3      -1.6068      1.00000
      4      -1.2306      1.00000
      5      -0.3523      1.00000
      6       0.1793      1.00000
      7       1.3018      1.00000
      8       2.8167      1.00529
      9       3.1778      0.75320
     10       4.0597     -0.00000
     11       4.8271     -0.00000
     12       5.6189     -0.00000
     13       5.8966     -0.00000
     14       6.7817     -0.00000
     15       7.9242     -0.00000
     16       8.2905     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9612      1.00000
      2      -2.9763      1.00000
      3      -1.6068      1.00000
      4      -1.2306      1.00000
      5      -0.3523      1.00000
      6       0.1793      1.00000
      7       1.3018      1.00000
      8       2.8167      1.00529
      9       3.1778      0.75321
     10       4.0597     -0.00000
     11       4.8271     -0.00000
     12       5.6189     -0.00000
     13       5.8966     -0.00000
     14       6.7817     -0.00000
     15       7.9243     -0.00000
     16       8.2758     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9612      1.00000
      2      -2.9763      1.00000
      3      -1.6068      1.00000
      4      -1.2306      1.00000
      5      -0.3523      1.00000
      6       0.1793      1.00000
      7       1.3018      1.00000
      8       2.8167      1.00529
      9       3.1778      0.75320
     10       4.0597     -0.00000
     11       4.8271     -0.00000
     12       5.6189     -0.00000
     13       5.8966     -0.00000
     14       6.7817     -0.00000
     15       7.9243     -0.00000
     16       8.3698     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.2085      1.00000
      2      -3.2240      1.00000
      3      -1.8426      1.00000
      4      -0.0662      1.00000
      5       1.1859      1.00000
      6       1.1927      1.00000
      7       1.7570      1.00000
      8       2.1593      1.00000
      9       2.9203      1.02295
     10       3.4292     -0.01751
     11       4.2061     -0.00000
     12       5.3078     -0.00000
     13       5.3515     -0.00000
     14       6.0184     -0.00000
     15       7.8883     -0.00000
     16       7.9367     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.2085      1.00000
      2      -3.2240      1.00000
      3      -1.8426      1.00000
      4      -0.0662      1.00000
      5       1.1859      1.00000
      6       1.1927      1.00000
      7       1.7570      1.00000
      8       2.1593      1.00000
      9       2.9203      1.02295
     10       3.4292     -0.01752
     11       4.2061     -0.00000
     12       5.3078     -0.00000
     13       5.3515     -0.00000
     14       6.0184     -0.00000
     15       7.8880     -0.00000
     16       7.9366     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.2085      1.00000
      2      -3.2240      1.00000
      3      -1.8426      1.00000
      4      -0.0662      1.00000
      5       1.1859      1.00000
      6       1.1927      1.00000
      7       1.7570      1.00000
      8       2.1593      1.00000
      9       2.9203      1.02295
     10       3.4292     -0.01752
     11       4.2061     -0.00000
     12       5.3078     -0.00000
     13       5.3515     -0.00000
     14       6.0184     -0.00000
     15       7.8889     -0.00000
     16       7.9366     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.7307      1.00000
      2      -1.7016      1.00000
      3      -0.7757      1.00000
      4      -0.7359      1.00000
      5       0.3576      1.00000
      6       0.7266      1.00000
      7       0.9848      1.00000
      8       1.7626      1.00000
      9       2.3155      1.00000
     10       2.5784      1.00001
     11       3.9084     -0.00001
     12       5.2104     -0.00000
     13       5.4590     -0.00000
     14       5.6151     -0.00000
     15       7.3067     -0.00000
     16       7.6382     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7307      1.00000
      2      -1.7016      1.00000
      3      -0.7757      1.00000
      4      -0.7359      1.00000
      5       0.3576      1.00000
      6       0.7266      1.00000
      7       0.9848      1.00000
      8       1.7626      1.00000
      9       2.3155      1.00000
     10       2.5784      1.00001
     11       3.9084     -0.00001
     12       5.2104     -0.00000
     13       5.4590     -0.00000
     14       5.6151     -0.00000
     15       7.3067     -0.00000
     16       7.6524     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7307      1.00000
      2      -1.7016      1.00000
      3      -0.7757      1.00000
      4      -0.7359      1.00000
      5       0.3576      1.00000
      6       0.7266      1.00000
      7       0.9848      1.00000
      8       1.7626      1.00000
      9       2.3155      1.00000
     10       2.5784      1.00001
     11       3.9084     -0.00001
     12       5.2104     -0.00000
     13       5.4590     -0.00000
     14       5.6151     -0.00000
     15       7.3067     -0.00000
     16       7.6444     -0.00000
 Fermi energy:         3.2410552255

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9217      1.00000
      2      -9.9499      1.00000
      3      -8.5790      1.00000
      4      -6.7171      1.00000
      5      -4.2268      1.00000
      6      -1.5029      1.00000
      7       1.7981      1.00000
      8       4.6965     -0.00000
      9       5.3682     -0.00000
     10       7.9191     -0.00000
     11       8.0205     -0.00000
     12      11.8926      0.00000
     13      12.2200      0.00000
     14      16.0242      0.00000
     15      16.0308      0.00000
     16      16.0647      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6741      1.00000
      2      -9.7017      1.00000
      3      -8.3295      1.00000
      4      -6.4658      1.00000
      5      -3.9700      1.00000
      6      -1.2521      1.00000
      7       2.0522      1.00000
      8       4.9144     -0.00000
      9       5.5758     -0.00000
     10       8.1182     -0.00000
     11       8.2158     -0.00000
     12      12.0245      0.00000
     13      12.3130      0.00000
     14      12.8005      0.00000
     15      13.5938      0.00000
     16      14.1420      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6741      1.00000
      2      -9.7017      1.00000
      3      -8.3295      1.00000
      4      -6.4658      1.00000
      5      -3.9700      1.00000
      6      -1.2521      1.00000
      7       2.0522      1.00000
      8       4.9144     -0.00000
      9       5.5758     -0.00000
     10       8.1182     -0.00000
     11       8.2158     -0.00000
     12      12.0245      0.00000
     13      12.3130      0.00000
     14      12.8005      0.00000
     15      13.5938      0.00000
     16      14.1396      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6741      1.00000
      2      -9.7017      1.00000
      3      -8.3295      1.00000
      4      -6.4658      1.00000
      5      -3.9700      1.00000
      6      -1.2521      1.00000
      7       2.0522      1.00000
      8       4.9144     -0.00000
      9       5.5758     -0.00000
     10       8.1182     -0.00000
     11       8.2158     -0.00000
     12      12.0245      0.00000
     13      12.3130      0.00000
     14      12.8005      0.00000
     15      13.5938      0.00000
     16      14.1403      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9311      1.00000
      2      -8.9566      1.00000
      3      -7.5805      1.00000
      4      -5.7122      1.00000
      5      -3.2028      1.00000
      6      -0.5032      1.00000
      7       2.7866      1.00301
      8       5.5377     -0.00000
      9       6.1892     -0.00000
     10       8.3732     -0.00000
     11       8.7568      0.00000
     12       9.2691      0.00000
     13       9.7183      0.00000
     14      10.8029      0.00000
     15      12.2735      0.00000
     16      12.6235      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9311      1.00000
      2      -8.9566      1.00000
      3      -7.5805      1.00000
      4      -5.7122      1.00000
      5      -3.2028      1.00000
      6      -0.5032      1.00000
      7       2.7866      1.00301
      8       5.5377     -0.00000
      9       6.1892     -0.00000
     10       8.3732     -0.00000
     11       8.7568      0.00000
     12       9.2691      0.00000
     13       9.7183      0.00000
     14      10.8029      0.00000
     15      12.2727      0.00000
     16      12.6265      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9311      1.00000
      2      -8.9566      1.00000
      3      -7.5805      1.00000
      4      -5.7122      1.00000
      5      -3.2028      1.00000
      6      -0.5032      1.00000
      7       2.7866      1.00301
      8       5.5377     -0.00000
      9       6.1892     -0.00000
     10       8.3732     -0.00000
     11       8.7568      0.00000
     12       9.2691      0.00000
     13       9.7183      0.00000
     14      10.8029      0.00000
     15      12.2727      0.00000
     16      12.6263      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6920      1.00000
      2      -7.7134      1.00000
      3      -6.3311      1.00000
      4      -4.4578      1.00000
      5      -1.9371      1.00000
      6       0.7186      1.00000
      7       3.7735     -0.00054
      8       4.9969     -0.00000
      9       5.9618     -0.00000
     10       6.7297     -0.00000
     11       7.1831     -0.00000
     12       7.3369     -0.00000
     13       8.7960      0.00000
     14       9.7308      0.00000
     15       9.9804      0.00000
     16      10.8859      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6920      1.00000
      2      -7.7134      1.00000
      3      -6.3311      1.00000
      4      -4.4578      1.00000
      5      -1.9371      1.00000
      6       0.7186      1.00000
      7       3.7735     -0.00054
      8       4.9969     -0.00000
      9       5.9618     -0.00000
     10       6.7297     -0.00000
     11       7.1831     -0.00000
     12       7.3369     -0.00000
     13       8.7960      0.00000
     14       9.7308      0.00000
     15       9.9804      0.00000
     16      10.8859      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6920      1.00000
      2      -7.7134      1.00000
      3      -6.3311      1.00000
      4      -4.4578      1.00000
      5      -1.9371      1.00000
      6       0.7186      1.00000
      7       3.7735     -0.00054
      8       4.9969     -0.00000
      9       5.9618     -0.00000
     10       6.7297     -0.00000
     11       7.1831     -0.00000
     12       7.3369     -0.00000
     13       8.7960      0.00000
     14       9.7308      0.00000
     15       9.9804      0.00000
     16      10.8859      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9542      1.00000
      2      -5.9692      1.00000
      3      -4.5801      1.00000
      4      -2.7126      1.00000
      5      -0.2595      1.00000
      6       1.1596      1.00000
      7       2.0897      1.00000
      8       2.8646      1.01150
      9       3.7696     -0.00060
     10       5.4629     -0.00000
     11       5.7482     -0.00000
     12       7.7446     -0.00000
     13       8.2254     -0.00000
     14       8.6932     -0.00000
     15       9.9684      0.00000
     16      10.7715      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9542      1.00000
      2      -5.9692      1.00000
      3      -4.5801      1.00000
      4      -2.7126      1.00000
      5      -0.2595      1.00000
      6       1.1596      1.00000
      7       2.0897      1.00000
      8       2.8646      1.01150
      9       3.7696     -0.00060
     10       5.4629     -0.00000
     11       5.7482     -0.00000
     12       7.7446     -0.00000
     13       8.2254     -0.00000
     14       8.6932     -0.00000
     15       9.9684      0.00000
     16      10.8427      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9542      1.00000
      2      -5.9692      1.00000
      3      -4.5801      1.00000
      4      -2.7126      1.00000
      5      -0.2595      1.00000
      6       1.1596      1.00000
      7       2.0897      1.00000
      8       2.8646      1.01150
      9       3.7696     -0.00060
     10       5.4629     -0.00000
     11       5.7482     -0.00000
     12       7.7446     -0.00000
     13       8.2254     -0.00000
     14       8.6932     -0.00000
     15       9.9684      0.00000
     16      10.9228      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7140      1.00000
      2      -3.7241      1.00000
      3      -2.3489      1.00000
      4      -1.9838      1.00000
      5      -1.0852      1.00000
      6      -0.5378      1.00000
      7       0.5753      1.00000
      8       2.1918      1.00000
      9       2.5963      1.00003
     10       4.6680     -0.00000
     11       4.8953     -0.00000
     12       7.1661     -0.00000
     13       7.6751     -0.00000
     14       9.8147      0.00000
     15       9.9942      0.00000
     16      10.4983      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7140      1.00000
      2      -3.7241      1.00000
      3      -2.3489      1.00000
      4      -1.9838      1.00000
      5      -1.0852      1.00000
      6      -0.5378      1.00000
      7       0.5753      1.00000
      8       2.1918      1.00000
      9       2.5963      1.00003
     10       4.6680     -0.00000
     11       4.8953     -0.00000
     12       7.1661     -0.00000
     13       7.6751     -0.00000
     14       9.8148      0.00000
     15       9.9942      0.00000
     16      10.3562      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7140      1.00000
      2      -3.7241      1.00000
      3      -2.3489      1.00000
      4      -1.9838      1.00000
      5      -1.0852      1.00000
      6      -0.5378      1.00000
      7       0.5753      1.00000
      8       2.1918      1.00000
      9       2.5963      1.00003
     10       4.6680     -0.00000
     11       4.8953     -0.00000
     12       7.1661     -0.00000
     13       7.6751     -0.00000
     14       9.8147      0.00000
     15       9.9939      0.00000
     16      10.5066      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1788      1.00000
      2      -9.2050      1.00000
      3      -7.8302      1.00000
      4      -5.9633      1.00000
      5      -3.4580      1.00000
      6      -0.7520      1.00000
      7       2.5474      1.00001
      8       5.3390     -0.00000
      9       5.9876     -0.00000
     10       8.4957     -0.00000
     11       8.5673     -0.00000
     12      10.9459      0.00000
     13      10.9860      0.00000
     14      11.5235      0.00000
     15      11.6835      0.00000
     16      12.5541      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1788      1.00000
      2      -9.2050      1.00000
      3      -7.8302      1.00000
      4      -5.9633      1.00000
      5      -3.4580      1.00000
      6      -0.7520      1.00000
      7       2.5474      1.00001
      8       5.3390     -0.00000
      9       5.9876     -0.00000
     10       8.4957     -0.00000
     11       8.5673     -0.00000
     12      10.9459      0.00000
     13      10.9860      0.00000
     14      11.5235      0.00000
     15      11.6835      0.00000
     16      12.5659      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1788      1.00000
      2      -9.2050      1.00000
      3      -7.8302      1.00000
      4      -5.9633      1.00000
      5      -3.4580      1.00000
      6      -0.7520      1.00000
      7       2.5474      1.00001
      8       5.3390     -0.00000
      9       5.9876     -0.00000
     10       8.4957     -0.00000
     11       8.5673     -0.00000
     12      10.9459      0.00000
     13      10.9860      0.00000
     14      11.5235      0.00000
     15      11.6835      0.00000
     16      12.5377      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1878      1.00000
      2      -8.2109      1.00000
      3      -6.8311      1.00000
      4      -4.9593      1.00000
      5      -2.4409      1.00000
      6       0.2375      1.00000
      7       3.4701     -0.03437
      8       6.0160     -0.00000
      9       6.7292     -0.00000
     10       7.2676     -0.00000
     11       7.9103     -0.00000
     12       8.9484      0.00000
     13       9.1574      0.00000
     14       9.6018      0.00000
     15       9.8012      0.00000
     16      10.2456      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1878      1.00000
      2      -8.2109      1.00000
      3      -6.8311      1.00000
      4      -4.9593      1.00000
      5      -2.4409      1.00000
      6       0.2375      1.00000
      7       3.4701     -0.03437
      8       6.0160     -0.00000
      9       6.7292     -0.00000
     10       7.2676     -0.00000
     11       7.9103     -0.00000
     12       8.9484      0.00000
     13       9.1574      0.00000
     14       9.6017      0.00000
     15       9.8012      0.00000
     16      10.2456      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1878      1.00000
      2      -8.2109      1.00000
      3      -6.8311      1.00000
      4      -4.9593      1.00000
      5      -2.4409      1.00000
      6       0.2375      1.00000
      7       3.4701     -0.03437
      8       6.0160     -0.00000
      9       6.7292     -0.00000
     10       7.2676     -0.00000
     11       7.9103     -0.00000
     12       8.9484      0.00000
     13       9.1574      0.00000
     14       9.6018      0.00000
     15       9.8012      0.00000
     16      10.2455      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1878      1.00000
      2      -8.2109      1.00000
      3      -6.8311      1.00000
      4      -4.9593      1.00000
      5      -2.4409      1.00000
      6       0.2375      1.00000
      7       3.4701     -0.03437
      8       6.0160     -0.00000
      9       6.7292     -0.00000
     10       7.2676     -0.00000
     11       7.9103     -0.00000
     12       8.9484      0.00000
     13       9.1574      0.00000
     14       9.6018      0.00000
     15       9.8012      0.00000
     16      10.2455      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1878      1.00000
      2      -8.2109      1.00000
      3      -6.8311      1.00000
      4      -4.9593      1.00000
      5      -2.4409      1.00000
      6       0.2375      1.00000
      7       3.4701     -0.03437
      8       6.0160     -0.00000
      9       6.7292     -0.00000
     10       7.2676     -0.00000
     11       7.9103     -0.00000
     12       8.9484      0.00000
     13       9.1574      0.00000
     14       9.6018      0.00000
     15       9.8012      0.00000
     16      10.2455      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1878      1.00000
      2      -8.2109      1.00000
      3      -6.8311      1.00000
      4      -4.9593      1.00000
      5      -2.4409      1.00000
      6       0.2375      1.00000
      7       3.4701     -0.03437
      8       6.0160     -0.00000
      9       6.7292     -0.00000
     10       7.2676     -0.00000
     11       7.9103     -0.00000
     12       8.9484      0.00000
     13       9.1574      0.00000
     14       9.6018      0.00000
     15       9.8012      0.00000
     16      10.2455      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6992      1.00000
      2      -6.7173      1.00000
      3      -5.3305      1.00000
      4      -3.4577      1.00000
      5      -0.9465      1.00000
      6       1.6228      1.00000
      7       3.1492      0.84576
      8       4.2133     -0.00000
      9       5.1619     -0.00000
     10       5.6040     -0.00000
     11       7.1584     -0.00000
     12       7.5098     -0.00000
     13       8.0496     -0.00000
     14       8.4775     -0.00000
     15       9.0297      0.00000
     16       9.6546      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6992      1.00000
      2      -6.7173      1.00000
      3      -5.3305      1.00000
      4      -3.4577      1.00000
      5      -0.9465      1.00000
      6       1.6228      1.00000
      7       3.1492      0.84576
      8       4.2133     -0.00000
      9       5.1619     -0.00000
     10       5.6040     -0.00000
     11       7.1584     -0.00000
     12       7.5098     -0.00000
     13       8.0496     -0.00000
     14       8.4775     -0.00000
     15       9.0297      0.00000
     16       9.6546      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6992      1.00000
      2      -6.7173      1.00000
      3      -5.3305      1.00000
      4      -3.4577      1.00000
      5      -0.9465      1.00000
      6       1.6228      1.00000
      7       3.1492      0.84576
      8       4.2133     -0.00000
      9       5.1619     -0.00000
     10       5.6040     -0.00000
     11       7.1584     -0.00000
     12       7.5098     -0.00000
     13       8.0496     -0.00000
     14       8.4775     -0.00000
     15       9.0297      0.00000
     16       9.6546      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6992      1.00000
      2      -6.7173      1.00000
      3      -5.3305      1.00000
      4      -3.4577      1.00000
      5      -0.9465      1.00000
      6       1.6228      1.00000
      7       3.1492      0.84576
      8       4.2133     -0.00000
      9       5.1619     -0.00000
     10       5.6040     -0.00000
     11       7.1584     -0.00000
     12       7.5098     -0.00000
     13       8.0496     -0.00000
     14       8.4775     -0.00000
     15       9.0297      0.00000
     16       9.6546      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6992      1.00000
      2      -6.7173      1.00000
      3      -5.3305      1.00000
      4      -3.4577      1.00000
      5      -0.9465      1.00000
      6       1.6228      1.00000
      7       3.1492      0.84576
      8       4.2133     -0.00000
      9       5.1619     -0.00000
     10       5.6040     -0.00000
     11       7.1584     -0.00000
     12       7.5098     -0.00000
     13       8.0496     -0.00000
     14       8.4775     -0.00000
     15       9.0297      0.00000
     16       9.6546      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6992      1.00000
      2      -6.7173      1.00000
      3      -5.3305      1.00000
      4      -3.4577      1.00000
      5      -0.9465      1.00000
      6       1.6228      1.00000
      7       3.1492      0.84576
      8       4.2133     -0.00000
      9       5.1619     -0.00000
     10       5.6040     -0.00000
     11       7.1584     -0.00000
     12       7.5098     -0.00000
     13       8.0496     -0.00000
     14       8.4775     -0.00000
     15       9.0297      0.00000
     16       9.6546      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.7093      1.00000
      2      -4.7212      1.00000
      3      -3.3325      1.00000
      4      -1.4971      1.00000
      5      -0.2901      1.00000
      6       0.4690      1.00000
      7       1.3398      1.00000
      8       2.4138      1.00000
      9       3.7941     -0.00033
     10       4.0900     -0.00000
     11       6.2665     -0.00000
     12       6.7392     -0.00000
     13       7.6947     -0.00000
     14       8.4548     -0.00000
     15       8.9444      0.00000
     16       9.4077      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.7093      1.00000
      2      -4.7212      1.00000
      3      -3.3325      1.00000
      4      -1.4971      1.00000
      5      -0.2901      1.00000
      6       0.4690      1.00000
      7       1.3398      1.00000
      8       2.4138      1.00000
      9       3.7941     -0.00033
     10       4.0900     -0.00000
     11       6.2665     -0.00000
     12       6.7392     -0.00000
     13       7.6947     -0.00000
     14       8.4548     -0.00000
     15       8.9444      0.00000
     16       9.5129      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.7093      1.00000
      2      -4.7212      1.00000
      3      -3.3325      1.00000
      4      -1.4971      1.00000
      5      -0.2901      1.00000
      6       0.4690      1.00000
      7       1.3398      1.00000
      8       2.4138      1.00000
      9       3.7941     -0.00033
     10       4.0900     -0.00000
     11       6.2665     -0.00000
     12       6.7392     -0.00000
     13       7.6947     -0.00000
     14       8.4548     -0.00000
     15       8.9444      0.00000
     16       9.4070      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.7093      1.00000
      2      -4.7212      1.00000
      3      -3.3325      1.00000
      4      -1.4971      1.00000
      5      -0.2901      1.00000
      6       0.4690      1.00000
      7       1.3398      1.00000
      8       2.4138      1.00000
      9       3.7941     -0.00033
     10       4.0900     -0.00000
     11       6.2665     -0.00000
     12       6.7392     -0.00000
     13       7.6947     -0.00000
     14       8.4548     -0.00000
     15       8.9444      0.00000
     16       9.4070      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.7093      1.00000
      2      -4.7212      1.00000
      3      -3.3325      1.00000
      4      -1.4971      1.00000
      5      -0.2901      1.00000
      6       0.4690      1.00000
      7       1.3398      1.00000
      8       2.4138      1.00000
      9       3.7941     -0.00033
     10       4.0900     -0.00000
     11       6.2665     -0.00000
     12       6.7392     -0.00000
     13       7.6947     -0.00000
     14       8.4548     -0.00000
     15       8.9444      0.00000
     16       9.4079      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.7093      1.00000
      2      -4.7212      1.00000
      3      -3.3325      1.00000
      4      -1.4971      1.00000
      5      -0.2901      1.00000
      6       0.4690      1.00000
      7       1.3398      1.00000
      8       2.4138      1.00000
      9       3.7941     -0.00033
     10       4.0900     -0.00000
     11       6.2665     -0.00000
     12       6.7392     -0.00000
     13       7.6947     -0.00000
     14       8.4548     -0.00000
     15       8.9444      0.00000
     16       9.4255      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.2319      1.00000
      2      -3.2060      1.00000
      3      -2.2384      1.00000
      4      -2.2367      1.00000
      5      -1.0926      1.00000
      6      -0.6968      1.00000
      7       0.8164      1.00000
      8       1.5814      1.00000
      9       3.6078     -0.01315
     10       3.7651     -0.00066
     11       5.8264     -0.00000
     12       6.2247     -0.00000
     13       7.3508     -0.00000
     14       8.1784     -0.00000
     15       9.0450      0.00000
     16       9.3156      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2319      1.00000
      2      -3.2060      1.00000
      3      -2.2384      1.00000
      4      -2.2367      1.00000
      5      -1.0926      1.00000
      6      -0.6968      1.00000
      7       0.8164      1.00000
      8       1.5814      1.00000
      9       3.6078     -0.01315
     10       3.7651     -0.00066
     11       5.8264     -0.00000
     12       6.2247     -0.00000
     13       7.3508     -0.00000
     14       8.1784     -0.00000
     15       9.0450      0.00000
     16       9.3157      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2319      1.00000
      2      -3.2060      1.00000
      3      -2.2384      1.00000
      4      -2.2367      1.00000
      5      -1.0926      1.00000
      6      -0.6968      1.00000
      7       0.8164      1.00000
      8       1.5814      1.00000
      9       3.6078     -0.01315
     10       3.7651     -0.00066
     11       5.8264     -0.00000
     12       6.2247     -0.00000
     13       7.3508     -0.00000
     14       8.1784     -0.00000
     15       9.0450      0.00000
     16       9.3153      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9473      1.00000
      2      -6.9665      1.00000
      3      -5.5807      1.00000
      4      -3.7075      1.00000
      5      -1.1891      1.00000
      6       1.4357      1.00000
      7       4.3422     -0.00000
      8       5.4323     -0.00000
      9       5.8387     -0.00000
     10       6.4782     -0.00000
     11       6.7972     -0.00000
     12       7.3068     -0.00000
     13       7.7849     -0.00000
     14       7.9003     -0.00000
     15       8.0140     -0.00000
     16       9.4535      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9473      1.00000
      2      -6.9665      1.00000
      3      -5.5807      1.00000
      4      -3.7075      1.00000
      5      -1.1891      1.00000
      6       1.4357      1.00000
      7       4.3422     -0.00000
      8       5.4323     -0.00000
      9       5.8387     -0.00000
     10       6.4782     -0.00000
     11       6.7972     -0.00000
     12       7.3068     -0.00000
     13       7.7849     -0.00000
     14       7.9003     -0.00000
     15       8.0140     -0.00000
     16       9.4451      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9473      1.00000
      2      -6.9665      1.00000
      3      -5.5807      1.00000
      4      -3.7075      1.00000
      5      -1.1891      1.00000
      6       1.4357      1.00000
      7       4.3422     -0.00000
      8       5.4323     -0.00000
      9       5.8387     -0.00000
     10       6.4782     -0.00000
     11       6.7972     -0.00000
     12       7.3068     -0.00000
     13       7.7849     -0.00000
     14       7.9003     -0.00000
     15       8.0140     -0.00000
     16       9.4068      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.2061      1.00000
      2      -5.2205      1.00000
      3      -3.8299      1.00000
      4      -1.9714      1.00000
      5       0.4543      1.00000
      6       1.8884      1.00000
      7       2.7673      1.00204
      8       3.5171     -0.03244
      9       4.4312     -0.00000
     10       4.5826     -0.00000
     11       5.4839     -0.00000
     12       6.0613     -0.00000
     13       6.6792     -0.00000
     14       7.1663     -0.00000
     15       8.4660     -0.00000
     16       8.8331      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.2061      1.00000
      2      -5.2205      1.00000
      3      -3.8299      1.00000
      4      -1.9714      1.00000
      5       0.4543      1.00000
      6       1.8884      1.00000
      7       2.7673      1.00204
      8       3.5171     -0.03244
      9       4.4312     -0.00000
     10       4.5826     -0.00000
     11       5.4839     -0.00000
     12       6.0613     -0.00000
     13       6.6792     -0.00000
     14       7.1663     -0.00000
     15       8.4671     -0.00000
     16       8.8350      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.2061      1.00000
      2      -5.2205      1.00000
      3      -3.8299      1.00000
      4      -1.9714      1.00000
      5       0.4543      1.00000
      6       1.8884      1.00000
      7       2.7673      1.00204
      8       3.5171     -0.03244
      9       4.4312     -0.00000
     10       4.5826     -0.00000
     11       5.4839     -0.00000
     12       6.0613     -0.00000
     13       6.6792     -0.00000
     14       7.1663     -0.00000
     15       8.4672     -0.00000
     16       8.8375      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.2061      1.00000
      2      -5.2205      1.00000
      3      -3.8299      1.00000
      4      -1.9714      1.00000
      5       0.4543      1.00000
      6       1.8884      1.00000
      7       2.7673      1.00204
      8       3.5171     -0.03244
      9       4.4312     -0.00000
     10       4.5826     -0.00000
     11       5.4839     -0.00000
     12       6.0613     -0.00000
     13       6.6792     -0.00000
     14       7.1663     -0.00000
     15       8.4660     -0.00000
     16       8.8326      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.2061      1.00000
      2      -5.2205      1.00000
      3      -3.8299      1.00000
      4      -1.9714      1.00000
      5       0.4543      1.00000
      6       1.8884      1.00000
      7       2.7673      1.00204
      8       3.5171     -0.03244
      9       4.4312     -0.00000
     10       4.5826     -0.00000
     11       5.4839     -0.00000
     12       6.0613     -0.00000
     13       6.6792     -0.00000
     14       7.1663     -0.00000
     15       8.4661     -0.00000
     16       8.8634      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.2061      1.00000
      2      -5.2205      1.00000
      3      -3.8299      1.00000
      4      -1.9714      1.00000
      5       0.4543      1.00000
      6       1.8884      1.00000
      7       2.7673      1.00204
      8       3.5171     -0.03244
      9       4.4312     -0.00000
     10       4.5826     -0.00000
     11       5.4839     -0.00000
     12       6.0613     -0.00000
     13       6.6792     -0.00000
     14       7.1663     -0.00000
     15       8.4660     -0.00000
     16       8.8326      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9612      1.00000
      2      -2.9763      1.00000
      3      -1.6068      1.00000
      4      -1.2306      1.00000
      5      -0.3523      1.00000
      6       0.1793      1.00000
      7       1.3018      1.00000
      8       2.8167      1.00529
      9       3.1778      0.75321
     10       4.0597     -0.00000
     11       4.8271     -0.00000
     12       5.6189     -0.00000
     13       5.8966     -0.00000
     14       6.7817     -0.00000
     15       7.9242     -0.00000
     16       8.2797     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9612      1.00000
      2      -2.9763      1.00000
      3      -1.6068      1.00000
      4      -1.2306      1.00000
      5      -0.3523      1.00000
      6       0.1793      1.00000
      7       1.3018      1.00000
      8       2.8167      1.00529
      9       3.1778      0.75322
     10       4.0597     -0.00000
     11       4.8271     -0.00000
     12       5.6189     -0.00000
     13       5.8966     -0.00000
     14       6.7817     -0.00000
     15       7.9242     -0.00000
     16       8.2845     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9612      1.00000
      2      -2.9763      1.00000
      3      -1.6068      1.00000
      4      -1.2306      1.00000
      5      -0.3523      1.00000
      6       0.1793      1.00000
      7       1.3018      1.00000
      8       2.8167      1.00529
      9       3.1778      0.75320
     10       4.0597     -0.00000
     11       4.8271     -0.00000
     12       5.6189     -0.00000
     13       5.8966     -0.00000
     14       6.7817     -0.00000
     15       7.9242     -0.00000
     16       8.2759     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9612      1.00000
      2      -2.9763      1.00000
      3      -1.6068      1.00000
      4      -1.2306      1.00000
      5      -0.3523      1.00000
      6       0.1793      1.00000
      7       1.3018      1.00000
      8       2.8167      1.00529
      9       3.1778      0.75321
     10       4.0597     -0.00000
     11       4.8271     -0.00000
     12       5.6189     -0.00000
     13       5.8966     -0.00000
     14       6.7817     -0.00000
     15       7.9242     -0.00000
     16       8.3746     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9612      1.00000
      2      -2.9763      1.00000
      3      -1.6068      1.00000
      4      -1.2306      1.00000
      5      -0.3523      1.00000
      6       0.1793      1.00000
      7       1.3018      1.00000
      8       2.8167      1.00529
      9       3.1778      0.75320
     10       4.0597     -0.00000
     11       4.8271     -0.00000
     12       5.6189     -0.00000
     13       5.8966     -0.00000
     14       6.7817     -0.00000
     15       7.9242     -0.00000
     16       8.3202     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9612      1.00000
      2      -2.9763      1.00000
      3      -1.6068      1.00000
      4      -1.2306      1.00000
      5      -0.3523      1.00000
      6       0.1793      1.00000
      7       1.3018      1.00000
      8       2.8167      1.00529
      9       3.1778      0.75321
     10       4.0597     -0.00000
     11       4.8271     -0.00000
     12       5.6189     -0.00000
     13       5.8966     -0.00000
     14       6.7817     -0.00000
     15       7.9245     -0.00000
     16       8.2930     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.2085      1.00000
      2      -3.2240      1.00000
      3      -1.8426      1.00000
      4      -0.0662      1.00000
      5       1.1859      1.00000
      6       1.1927      1.00000
      7       1.7570      1.00000
      8       2.1593      1.00000
      9       2.9203      1.02295
     10       3.4292     -0.01752
     11       4.2061     -0.00000
     12       5.3078     -0.00000
     13       5.3514     -0.00000
     14       6.0184     -0.00000
     15       7.8886     -0.00000
     16       7.9368     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.2085      1.00000
      2      -3.2240      1.00000
      3      -1.8426      1.00000
      4      -0.0662      1.00000
      5       1.1859      1.00000
      6       1.1927      1.00000
      7       1.7570      1.00000
      8       2.1593      1.00000
      9       2.9203      1.02295
     10       3.4292     -0.01752
     11       4.2061     -0.00000
     12       5.3078     -0.00000
     13       5.3515     -0.00000
     14       6.0184     -0.00000
     15       7.8875     -0.00000
     16       7.9366     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.2085      1.00000
      2      -3.2240      1.00000
      3      -1.8426      1.00000
      4      -0.0662      1.00000
      5       1.1859      1.00000
      6       1.1927      1.00000
      7       1.7570      1.00000
      8       2.1593      1.00000
      9       2.9203      1.02295
     10       3.4292     -0.01752
     11       4.2061     -0.00000
     12       5.3078     -0.00000
     13       5.3515     -0.00000
     14       6.0184     -0.00000
     15       7.8885     -0.00000
     16       7.9366     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.7307      1.00000
      2      -1.7016      1.00000
      3      -0.7757      1.00000
      4      -0.7359      1.00000
      5       0.3576      1.00000
      6       0.7266      1.00000
      7       0.9848      1.00000
      8       1.7626      1.00000
      9       2.3155      1.00000
     10       2.5784      1.00001
     11       3.9084     -0.00001
     12       5.2104     -0.00000
     13       5.4590     -0.00000
     14       5.6151     -0.00000
     15       7.3068     -0.00000
     16       7.6460     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7307      1.00000
      2      -1.7016      1.00000
      3      -0.7757      1.00000
      4      -0.7359      1.00000
      5       0.3576      1.00000
      6       0.7266      1.00000
      7       0.9848      1.00000
      8       1.7626      1.00000
      9       2.3155      1.00000
     10       2.5784      1.00001
     11       3.9084     -0.00001
     12       5.2104     -0.00000
     13       5.4590     -0.00000
     14       5.6151     -0.00000
     15       7.3067     -0.00000
     16       7.6384     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7307      1.00000
      2      -1.7016      1.00000
      3      -0.7757      1.00000
      4      -0.7359      1.00000
      5       0.3576      1.00000
      6       0.7266      1.00000
      7       0.9848      1.00000
      8       1.7626      1.00000
      9       2.3155      1.00000
     10       2.5784      1.00001
     11       3.9084     -0.00001
     12       5.2104     -0.00000
     13       5.4590     -0.00000
     14       5.6151     -0.00000
     15       7.3067     -0.00000
     16       7.6397     -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
  8.064  13.765   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.765  23.490   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.765  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.765  23.490  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.248 -62.088  -0.000  -0.082  -0.000   0.000  -0.022   0.000
-62.088  33.162   0.000   0.035   0.000  -0.000   0.013  -0.000
 -0.000   0.000   2.114  -0.000   0.000  -0.328  -0.000   0.000
 -0.082   0.035  -0.000   1.661   0.000  -0.000  -0.255  -0.000
 -0.000   0.000   0.000   0.000   2.114   0.000  -0.000  -0.328
  0.000  -0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
 -0.022   0.013  -0.000  -0.255  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.328  -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      0.0011: real time      0.0011
    FORHF :  cpu time    201.2292: real time    201.9284
    FORNL :  cpu time      0.2603: real time      0.2622
    FORCOR:  cpu time      1.2533: real time      1.2564
    OFIELD:  cpu time      0.0002: real time      0.0002

 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
 -----------------------------------------------------------------------------------------------
   -.337E-05 0.197E-05 0.184E+03   0.508E-13 0.261E-13 -.183E+03   0.366E-05 -.259E-05 -.122E+01
   0.715E-06 -.873E-06 0.928E+02   0.302E-14 0.778E-14 -.929E+02   -.104E-05 0.124E-05 0.184E+00
   -.185E-05 0.184E-05 -.607E+00   -.152E-12 -.831E-13 0.608E+00   0.238E-05 -.231E-05 0.687E-02
   0.144E-05 -.208E-05 -.940E+02   0.141E-12 0.740E-13 0.939E+02   -.165E-05 0.262E-05 0.554E-01
   -.157E-05 0.205E-05 -.183E+03   -.390E-13 -.214E-13 0.182E+03   0.217E-05 -.209E-05 0.972E+00
 -----------------------------------------------------------------------------------------------
   -.398E-05 0.363E-05 0.118E-01   0.439E-14 0.346E-14 0.568E-13   0.553E-05 -.314E-05 -.408E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000001     -0.090656
      0.00000      0.00000      2.33311        -0.000000      0.000000      0.094010
      1.42873      0.82488      4.62816         0.000000     -0.000000      0.006322
      2.85746      1.64976      6.92526        -0.000000      0.000001      0.000330
      0.00000      0.00000      9.30576         0.000000     -0.000000     -0.010006
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000000      0.008015


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88882362 eV

  energy  without entropy=      -13.89073259  energy(sigma->0) =      -13.88945994
 
 d Force = 0.3922670E-05[ 0.497E-05, 0.288E-05]  d Energy = 0.6373332E-05-0.245E-05
 d Force =-0.3399335E-01[-0.340E-01,-0.340E-01]  d Ewald  =-0.3399335E-01 0.539E-10


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


    POTLOK:  cpu time      1.2559: real time      1.2590


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.676E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.1302
 eigenvalue spectrum of G is  1.9365  2.3239


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


    WAVPRE:  cpu time      0.0041: real time      0.0541
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0579: real time      0.0581
    POTLOK:  cpu time      1.2525: real time      1.2556
    EDDIAG:  cpu time    255.4235: real time    256.3523
    CHARGE:  cpu time      0.1407: real time      0.1414
 writing wavefunctions
     LOOP+:  cpu time   3012.1925: real time   3023.5092


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


    POTLOK:  cpu time      0.4576: real time      0.4590
    SETDIJ:  cpu time      0.7965: real time      0.7982
    TRIAL :  cpu time    252.7274: real time    253.6528
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1410: real time      0.1416
    --------------------------------------------
      LOOP:  cpu time    254.1269: real time    255.1159

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1957507E-03  (-0.8605761E-03)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0007763 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.27529032
  -Hartree energ DENC   =      -716.64638542
  -exchange      EXHF   =        33.38084950
  -V(xc)+E(xc)   XCENC  =       -83.51800090
  PAW double counting   =    101665.74497816  -101564.79439042
  entropy T*S    EENTRO =         0.00190586
  eigenvalues    EBANDS =       -34.91426516
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88862271 eV

  energy without entropy =      -13.89052857  energy(sigma->0) =      -13.88925799
  exchange ACFDT corr.  =        -0.00172660  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.7993: real time      0.8011
    TRIAL :  cpu time    253.5622: real time    254.4973
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1408: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time    254.9620: real time    255.9010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1151434E-03  (-0.8327368E-03)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0007764 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.27529032
  -Hartree energ DENC   =      -716.64766970
  -exchange      EXHF   =        33.38073174
  -V(xc)+E(xc)   XCENC  =       -83.51803084
  PAW double counting   =    101666.05850889  -101565.10793612
  entropy T*S    EENTRO =         0.00192024
  eigenvalues    EBANDS =       -34.91269197
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88850756 eV

  energy without entropy =      -13.89042780  energy(sigma->0) =      -13.88914764
  exchange ACFDT corr.  =        -0.00173343  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7982: real time      0.8000
    TRIAL :  cpu time    254.6554: real time    255.5842
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1406: real time      0.1413
    --------------------------------------------
      LOOP:  cpu time    256.0543: real time    256.9870

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2712276E-03  (-0.2277524E-04)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0007770 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.27529032
  -Hartree energ DENC   =      -716.66570982
  -exchange      EXHF   =        33.38076019
  -V(xc)+E(xc)   XCENC  =       -83.51803129
  PAW double counting   =    101665.26405469  -101564.31347141
  entropy T*S    EENTRO =         0.00191831
  eigenvalues    EBANDS =       -34.89497595
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88877879 eV

  energy without entropy =      -13.89069710  energy(sigma->0) =      -13.88941823
  exchange ACFDT corr.  =        -0.00172526  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4584
    SETDIJ:  cpu time      0.7984: real time      0.8002
    TRIAL :  cpu time    254.5600: real time    255.4881
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1402: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time    255.9582: real time    256.8901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1926176E-04  (-0.9835193E-04)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0007779 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.27529032
  -Hartree energ DENC   =      -716.64907408
  -exchange      EXHF   =        33.38068513
  -V(xc)+E(xc)   XCENC  =       -83.51805818
  PAW double counting   =    101664.75052783  -101563.79993735
  entropy T*S    EENTRO =         0.00191163
  eigenvalues    EBANDS =       -34.91153428
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88879805 eV

  energy without entropy =      -13.89070968  energy(sigma->0) =      -13.88943526
  exchange ACFDT corr.  =        -0.00172673  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.7977: real time      0.7995
    TRIAL :  cpu time    255.0711: real time    256.0214
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1406: real time      0.1412
    --------------------------------------------
      LOOP:  cpu time    256.4692: real time    257.4234

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2260818E-04  (-0.1201458E-03)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0007783 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.27529032
  -Hartree energ DENC   =      -716.63258320
  -exchange      EXHF   =        33.38062430
  -V(xc)+E(xc)   XCENC  =       -83.51807674
  PAW double counting   =    101664.58896562  -101563.63838195
  entropy T*S    EENTRO =         0.00191686
  eigenvalues    EBANDS =       -34.92790967
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88877544 eV

  energy without entropy =      -13.89069230  energy(sigma->0) =      -13.88941440
  exchange ACFDT corr.  =        -0.00173082  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4567: real time      0.4582
    SETDIJ:  cpu time      0.8000: real time      0.8016
    TRIAL :  cpu time    254.1029: real time    255.0790
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1406: real time      0.1413
    --------------------------------------------
      LOOP:  cpu time    255.5032: real time    256.4830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3645062E-04  (-0.6159297E-05)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0007787 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.27529032
  -Hartree energ DENC   =      -716.64352572
  -exchange      EXHF   =        33.38068779
  -V(xc)+E(xc)   XCENC  =       -83.51805804
  PAW double counting   =    101664.33844228  -101563.38785337
  entropy T*S    EENTRO =         0.00191707
  eigenvalues    EBANDS =       -34.91709626
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88881189 eV

  energy without entropy =      -13.89072896  energy(sigma->0) =      -13.88945092
  exchange ACFDT corr.  =        -0.00172776  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.7989: real time      0.8006
    TRIAL :  cpu time    255.0283: real time    256.0117
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1412: real time      0.1419
    --------------------------------------------
      LOOP:  cpu time    256.4280: real time    257.4153

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4777705E-05  (-0.1148716E-04)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0007789 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.27529032
  -Hartree energ DENC   =      -716.65068629
  -exchange      EXHF   =        33.38072260
  -V(xc)+E(xc)   XCENC  =       -83.51804530
  PAW double counting   =    101664.47622093  -101563.52564184
  entropy T*S    EENTRO =         0.00191508
  eigenvalues    EBANDS =       -34.90997842
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88881667 eV

  energy without entropy =      -13.89073175  energy(sigma->0) =      -13.88945503
  exchange ACFDT corr.  =        -0.00172761  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.7966: real time      0.7982
    TRIAL :  cpu time    254.3115: real time    255.2824
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1404: real time      0.1411
    --------------------------------------------
      LOOP:  cpu time    255.7082: real time    256.6828

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3735598E-05  (-0.1716327E-04)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0007789 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.27529032
  -Hartree energ DENC   =      -716.64998014
  -exchange      EXHF   =        33.38072363
  -V(xc)+E(xc)   XCENC  =       -83.51804339
  PAW double counting   =    101664.68511036  -101563.73453490
  entropy T*S    EENTRO =         0.00191645
  eigenvalues    EBANDS =       -34.91067815
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88881294 eV

  energy without entropy =      -13.89072938  energy(sigma->0) =      -13.88945175
  exchange ACFDT corr.  =        -0.00172876  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.7981: real time      0.7998
    TRIAL :  cpu time    252.4815: real time    253.4032
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    254.8746: real time    255.8019
    CHARGE:  cpu time      0.1396: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time    508.7535: real time    510.6064

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4882185E-05  (-0.1312671E-05)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0007789 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.27529032
  -Hartree energ DENC   =      -716.64976684
  -exchange      EXHF   =        33.38072108
  -V(xc)+E(xc)   XCENC  =       -83.51804189
  PAW double counting   =    101664.75067311  -101563.80009011
  entropy T*S    EENTRO =         0.00191591
  eigenvalues    EBANDS =       -34.91091425
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88881782 eV

  energy without entropy =      -13.89073373  energy(sigma->0) =      -13.88945645
  exchange ACFDT corr.  =        -0.00172795  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0552


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7972       2 -69.6926       3 -69.7534       4 -69.7170       5 -69.8418
 
 
 
 E-fermi :   3.2411     XC(G=0):  -5.1071     alpha+bet : -8.9779

 Fermi energy:         3.2410797889

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9207      1.00000
      2      -9.9491      1.00000
      3      -8.5789      1.00000
      4      -6.7174      1.00000
      5      -4.2266      1.00000
      6      -1.5027      1.00000
      7       1.7978      1.00000
      8       4.6960     -0.00000
      9       5.3678     -0.00000
     10       7.9189     -0.00000
     11       8.0202     -0.00000
     12      11.8923      0.00000
     13      12.2199      0.00000
     14      16.0226      0.00000
     15      16.0288      0.00000
     16      16.0370      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6730      1.00000
      2      -9.7008      1.00000
      3      -8.3293      1.00000
      4      -6.4660      1.00000
      5      -3.9699      1.00000
      6      -1.2519      1.00000
      7       2.0520      1.00000
      8       4.9139     -0.00000
      9       5.5754     -0.00000
     10       8.1181     -0.00000
     11       8.2155     -0.00000
     12      12.0244      0.00000
     13      12.3129      0.00000
     14      12.8014      0.00000
     15      13.5946      0.00000
     16      14.1404      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6730      1.00000
      2      -9.7008      1.00000
      3      -8.3293      1.00000
      4      -6.4660      1.00000
      5      -3.9699      1.00000
      6      -1.2519      1.00000
      7       2.0520      1.00000
      8       4.9139     -0.00000
      9       5.5754     -0.00000
     10       8.1181     -0.00000
     11       8.2155     -0.00000
     12      12.0244      0.00000
     13      12.3129      0.00000
     14      12.8014      0.00000
     15      13.5946      0.00000
     16      14.1409      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6730      1.00000
      2      -9.7008      1.00000
      3      -8.3293      1.00000
      4      -6.4660      1.00000
      5      -3.9699      1.00000
      6      -1.2519      1.00000
      7       2.0520      1.00000
      8       4.9139     -0.00000
      9       5.5754     -0.00000
     10       8.1181     -0.00000
     11       8.2155     -0.00000
     12      12.0244      0.00000
     13      12.3129      0.00000
     14      12.8014      0.00000
     15      13.5946      0.00000
     16      14.1640      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9301      1.00000
      2      -8.9557      1.00000
      3      -7.5804      1.00000
      4      -5.7124      1.00000
      5      -3.2026      1.00000
      6      -0.5031      1.00000
      7       2.7864      1.00300
      8       5.5372     -0.00000
      9       6.1888     -0.00000
     10       8.3735     -0.00000
     11       8.7566      0.00000
     12       9.2697      0.00000
     13       9.7189      0.00000
     14      10.8029      0.00000
     15      12.2727      0.00000
     16      12.6263      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9301      1.00000
      2      -8.9557      1.00000
      3      -7.5804      1.00000
      4      -5.7124      1.00000
      5      -3.2026      1.00000
      6      -0.5031      1.00000
      7       2.7864      1.00300
      8       5.5372     -0.00000
      9       6.1888     -0.00000
     10       8.3735     -0.00000
     11       8.7566      0.00000
     12       9.2697      0.00000
     13       9.7189      0.00000
     14      10.8029      0.00000
     15      12.2775      0.00000
     16      12.6252      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9301      1.00000
      2      -8.9557      1.00000
      3      -7.5804      1.00000
      4      -5.7124      1.00000
      5      -3.2026      1.00000
      6      -0.5031      1.00000
      7       2.7864      1.00300
      8       5.5372     -0.00000
      9       6.1888     -0.00000
     10       8.3735     -0.00000
     11       8.7566      0.00000
     12       9.2697      0.00000
     13       9.7189      0.00000
     14      10.8029      0.00000
     15      12.2726      0.00000
     16      12.6265      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6910      1.00000
      2      -7.7125      1.00000
      3      -6.3310      1.00000
      4      -4.4580      1.00000
      5      -1.9369      1.00000
      6       0.7188      1.00000
      7       3.7735     -0.00055
      8       4.9978     -0.00000
      9       5.9626     -0.00000
     10       6.7294     -0.00000
     11       7.1828     -0.00000
     12       7.3367     -0.00000
     13       8.7958      0.00000
     14       9.7307      0.00000
     15       9.9802      0.00000
     16      10.8868      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6910      1.00000
      2      -7.7125      1.00000
      3      -6.3310      1.00000
      4      -4.4580      1.00000
      5      -1.9369      1.00000
      6       0.7188      1.00000
      7       3.7735     -0.00055
      8       4.9978     -0.00000
      9       5.9626     -0.00000
     10       6.7294     -0.00000
     11       7.1828     -0.00000
     12       7.3367     -0.00000
     13       8.7958      0.00000
     14       9.7307      0.00000
     15       9.9802      0.00000
     16      10.8861      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6910      1.00000
      2      -7.7125      1.00000
      3      -6.3310      1.00000
      4      -4.4580      1.00000
      5      -1.9369      1.00000
      6       0.7188      1.00000
      7       3.7735     -0.00055
      8       4.9978     -0.00000
      9       5.9626     -0.00000
     10       6.7294     -0.00000
     11       7.1828     -0.00000
     12       7.3367     -0.00000
     13       8.7958      0.00000
     14       9.7307      0.00000
     15       9.9802      0.00000
     16      10.8861      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9531      1.00000
      2      -5.9683      1.00000
      3      -4.5800      1.00000
      4      -2.7129      1.00000
      5      -0.2593      1.00000
      6       1.1606      1.00000
      7       2.0903      1.00000
      8       2.8652      1.01154
      9       3.7696     -0.00060
     10       5.4626     -0.00000
     11       5.7479     -0.00000
     12       7.7446     -0.00000
     13       8.2250     -0.00000
     14       8.6927     -0.00000
     15       9.9686      0.00000
     16      10.7682      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9531      1.00000
      2      -5.9683      1.00000
      3      -4.5800      1.00000
      4      -2.7129      1.00000
      5      -0.2593      1.00000
      6       1.1606      1.00000
      7       2.0903      1.00000
      8       2.8652      1.01154
      9       3.7696     -0.00060
     10       5.4626     -0.00000
     11       5.7479     -0.00000
     12       7.7446     -0.00000
     13       8.2250     -0.00000
     14       8.6927     -0.00000
     15       9.9686      0.00000
     16      10.8896      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9531      1.00000
      2      -5.9683      1.00000
      3      -4.5800      1.00000
      4      -2.7129      1.00000
      5      -0.2593      1.00000
      6       1.1606      1.00000
      7       2.0903      1.00000
      8       2.8652      1.01154
      9       3.7696     -0.00060
     10       5.4626     -0.00000
     11       5.7479     -0.00000
     12       7.7446     -0.00000
     13       8.2250     -0.00000
     14       8.6927     -0.00000
     15       9.9686      0.00000
     16      10.7697      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7129      1.00000
      2      -3.7232      1.00000
      3      -2.3488      1.00000
      4      -1.9827      1.00000
      5      -1.0845      1.00000
      6      -0.5379      1.00000
      7       0.5754      1.00000
      8       2.1918      1.00000
      9       2.5962      1.00003
     10       4.6682     -0.00000
     11       4.8953     -0.00000
     12       7.1662     -0.00000
     13       7.6750     -0.00000
     14       9.8144      0.00000
     15       9.9940      0.00000
     16      10.4966      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7129      1.00000
      2      -3.7232      1.00000
      3      -2.3488      1.00000
      4      -1.9827      1.00000
      5      -1.0845      1.00000
      6      -0.5379      1.00000
      7       0.5754      1.00000
      8       2.1918      1.00000
      9       2.5962      1.00003
     10       4.6682     -0.00000
     11       4.8953     -0.00000
     12       7.1662     -0.00000
     13       7.6750     -0.00000
     14       9.8144      0.00000
     15       9.9941      0.00000
     16      10.5184      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7129      1.00000
      2      -3.7232      1.00000
      3      -2.3488      1.00000
      4      -1.9827      1.00000
      5      -1.0845      1.00000
      6      -0.5379      1.00000
      7       0.5754      1.00000
      8       2.1918      1.00000
      9       2.5962      1.00003
     10       4.6682     -0.00000
     11       4.8953     -0.00000
     12       7.1662     -0.00000
     13       7.6750     -0.00000
     14       9.8144      0.00000
     15       9.9938      0.00000
     16      10.5163      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1778      1.00000
      2      -9.2041      1.00000
      3      -7.8301      1.00000
      4      -5.9636      1.00000
      5      -3.4579      1.00000
      6      -0.7518      1.00000
      7       2.5472      1.00001
      8       5.3385     -0.00000
      9       5.9872     -0.00000
     10       8.4956     -0.00000
     11       8.5670     -0.00000
     12      10.9469      0.00000
     13      10.9871      0.00000
     14      11.5238      0.00000
     15      11.6847      0.00000
     16      12.5842      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1778      1.00000
      2      -9.2041      1.00000
      3      -7.8301      1.00000
      4      -5.9636      1.00000
      5      -3.4579      1.00000
      6      -0.7518      1.00000
      7       2.5472      1.00001
      8       5.3385     -0.00000
      9       5.9872     -0.00000
     10       8.4956     -0.00000
     11       8.5670     -0.00000
     12      10.9469      0.00000
     13      10.9871      0.00000
     14      11.5238      0.00000
     15      11.6848      0.00000
     16      12.5429      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1778      1.00000
      2      -9.2041      1.00000
      3      -7.8301      1.00000
      4      -5.9636      1.00000
      5      -3.4579      1.00000
      6      -0.7518      1.00000
      7       2.5472      1.00001
      8       5.3385     -0.00000
      9       5.9872     -0.00000
     10       8.4956     -0.00000
     11       8.5670     -0.00000
     12      10.9469      0.00000
     13      10.9871      0.00000
     14      11.5238      0.00000
     15      11.6848      0.00000
     16      12.5638      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1867      1.00000
      2      -8.2101      1.00000
      3      -6.8309      1.00000
      4      -4.9596      1.00000
      5      -2.4407      1.00000
      6       0.2377      1.00000
      7       3.4699     -0.03435
      8       6.0158     -0.00000
      9       6.7289     -0.00000
     10       7.2682     -0.00000
     11       7.9111     -0.00000
     12       8.9484      0.00000
     13       9.1578      0.00000
     14       9.6016      0.00000
     15       9.8015      0.00000
     16      10.2460      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1867      1.00000
      2      -8.2101      1.00000
      3      -6.8309      1.00000
      4      -4.9596      1.00000
      5      -2.4407      1.00000
      6       0.2377      1.00000
      7       3.4699     -0.03435
      8       6.0158     -0.00000
      9       6.7289     -0.00000
     10       7.2682     -0.00000
     11       7.9111     -0.00000
     12       8.9484      0.00000
     13       9.1578      0.00000
     14       9.6016      0.00000
     15       9.8015      0.00000
     16      10.2460      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1867      1.00000
      2      -8.2101      1.00000
      3      -6.8309      1.00000
      4      -4.9596      1.00000
      5      -2.4407      1.00000
      6       0.2377      1.00000
      7       3.4699     -0.03435
      8       6.0158     -0.00000
      9       6.7289     -0.00000
     10       7.2682     -0.00000
     11       7.9111     -0.00000
     12       8.9484      0.00000
     13       9.1578      0.00000
     14       9.6016      0.00000
     15       9.8015      0.00000
     16      10.2460      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1867      1.00000
      2      -8.2101      1.00000
      3      -6.8309      1.00000
      4      -4.9596      1.00000
      5      -2.4407      1.00000
      6       0.2377      1.00000
      7       3.4699     -0.03435
      8       6.0158     -0.00000
      9       6.7289     -0.00000
     10       7.2682     -0.00000
     11       7.9111     -0.00000
     12       8.9484      0.00000
     13       9.1578      0.00000
     14       9.6016      0.00000
     15       9.8015      0.00000
     16      10.2460      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1867      1.00000
      2      -8.2101      1.00000
      3      -6.8309      1.00000
      4      -4.9596      1.00000
      5      -2.4407      1.00000
      6       0.2377      1.00000
      7       3.4699     -0.03435
      8       6.0158     -0.00000
      9       6.7289     -0.00000
     10       7.2682     -0.00000
     11       7.9111     -0.00000
     12       8.9484      0.00000
     13       9.1578      0.00000
     14       9.6016      0.00000
     15       9.8015      0.00000
     16      10.2460      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1867      1.00000
      2      -8.2101      1.00000
      3      -6.8309      1.00000
      4      -4.9596      1.00000
      5      -2.4407      1.00000
      6       0.2377      1.00000
      7       3.4699     -0.03435
      8       6.0158     -0.00000
      9       6.7289     -0.00000
     10       7.2682     -0.00000
     11       7.9111     -0.00000
     12       8.9484      0.00000
     13       9.1578      0.00000
     14       9.6016      0.00000
     15       9.8015      0.00000
     16      10.2460      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6982      1.00000
      2      -6.7164      1.00000
      3      -5.3304      1.00000
      4      -3.4580      1.00000
      5      -0.9463      1.00000
      6       1.6230      1.00000
      7       3.1501      0.84545
      8       4.2142     -0.00000
      9       5.1618     -0.00000
     10       5.6041     -0.00000
     11       7.1580     -0.00000
     12       7.5098     -0.00000
     13       8.0492     -0.00000
     14       8.4780     -0.00000
     15       9.0302      0.00000
     16       9.6548      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6982      1.00000
      2      -6.7164      1.00000
      3      -5.3304      1.00000
      4      -3.4580      1.00000
      5      -0.9463      1.00000
      6       1.6230      1.00000
      7       3.1501      0.84545
      8       4.2142     -0.00000
      9       5.1618     -0.00000
     10       5.6041     -0.00000
     11       7.1580     -0.00000
     12       7.5098     -0.00000
     13       8.0492     -0.00000
     14       8.4780     -0.00000
     15       9.0302      0.00000
     16       9.6548      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6982      1.00000
      2      -6.7164      1.00000
      3      -5.3304      1.00000
      4      -3.4580      1.00000
      5      -0.9463      1.00000
      6       1.6230      1.00000
      7       3.1501      0.84545
      8       4.2142     -0.00000
      9       5.1618     -0.00000
     10       5.6041     -0.00000
     11       7.1580     -0.00000
     12       7.5098     -0.00000
     13       8.0492     -0.00000
     14       8.4780     -0.00000
     15       9.0302      0.00000
     16       9.6548      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6982      1.00000
      2      -6.7164      1.00000
      3      -5.3304      1.00000
      4      -3.4580      1.00000
      5      -0.9463      1.00000
      6       1.6230      1.00000
      7       3.1501      0.84545
      8       4.2142     -0.00000
      9       5.1618     -0.00000
     10       5.6041     -0.00000
     11       7.1580     -0.00000
     12       7.5098     -0.00000
     13       8.0492     -0.00000
     14       8.4780     -0.00000
     15       9.0302      0.00000
     16       9.6548      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6982      1.00000
      2      -6.7164      1.00000
      3      -5.3304      1.00000
      4      -3.4580      1.00000
      5      -0.9463      1.00000
      6       1.6230      1.00000
      7       3.1501      0.84545
      8       4.2142     -0.00000
      9       5.1618     -0.00000
     10       5.6041     -0.00000
     11       7.1580     -0.00000
     12       7.5098     -0.00000
     13       8.0492     -0.00000
     14       8.4780     -0.00000
     15       9.0302      0.00000
     16       9.6548      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6982      1.00000
      2      -6.7164      1.00000
      3      -5.3304      1.00000
      4      -3.4580      1.00000
      5      -0.9463      1.00000
      6       1.6230      1.00000
      7       3.1501      0.84545
      8       4.2142     -0.00000
      9       5.1618     -0.00000
     10       5.6041     -0.00000
     11       7.1580     -0.00000
     12       7.5098     -0.00000
     13       8.0492     -0.00000
     14       8.4780     -0.00000
     15       9.0302      0.00000
     16       9.6548      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.7083      1.00000
      2      -4.7203      1.00000
      3      -3.3324      1.00000
      4      -1.4974      1.00000
      5      -0.2891      1.00000
      6       0.4697      1.00000
      7       1.3401      1.00000
      8       2.4139      1.00000
      9       3.7942     -0.00033
     10       4.0898     -0.00000
     11       6.2666     -0.00000
     12       6.7393     -0.00000
     13       7.6954     -0.00000
     14       8.4550     -0.00000
     15       8.9451      0.00000
     16       9.4364      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.7083      1.00000
      2      -4.7203      1.00000
      3      -3.3324      1.00000
      4      -1.4974      1.00000
      5      -0.2891      1.00000
      6       0.4697      1.00000
      7       1.3401      1.00000
      8       2.4139      1.00000
      9       3.7942     -0.00033
     10       4.0898     -0.00000
     11       6.2666     -0.00000
     12       6.7393     -0.00000
     13       7.6954     -0.00000
     14       8.4550     -0.00000
     15       8.9454      0.00000
     16       9.5844      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.7083      1.00000
      2      -4.7203      1.00000
      3      -3.3324      1.00000
      4      -1.4974      1.00000
      5      -0.2891      1.00000
      6       0.4697      1.00000
      7       1.3401      1.00000
      8       2.4139      1.00000
      9       3.7942     -0.00033
     10       4.0898     -0.00000
     11       6.2666     -0.00000
     12       6.7393     -0.00000
     13       7.6954     -0.00000
     14       8.4550     -0.00000
     15       8.9451      0.00000
     16       9.4069      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.7083      1.00000
      2      -4.7203      1.00000
      3      -3.3324      1.00000
      4      -1.4974      1.00000
      5      -0.2891      1.00000
      6       0.4697      1.00000
      7       1.3401      1.00000
      8       2.4139      1.00000
      9       3.7942     -0.00033
     10       4.0898     -0.00000
     11       6.2666     -0.00000
     12       6.7393     -0.00000
     13       7.6954     -0.00000
     14       8.4550     -0.00000
     15       8.9451      0.00000
     16       9.4079      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.7083      1.00000
      2      -4.7203      1.00000
      3      -3.3324      1.00000
      4      -1.4974      1.00000
      5      -0.2891      1.00000
      6       0.4697      1.00000
      7       1.3401      1.00000
      8       2.4139      1.00000
      9       3.7942     -0.00033
     10       4.0898     -0.00000
     11       6.2666     -0.00000
     12       6.7393     -0.00000
     13       7.6954     -0.00000
     14       8.4550     -0.00000
     15       8.9451      0.00000
     16       9.4066      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.7083      1.00000
      2      -4.7203      1.00000
      3      -3.3324      1.00000
      4      -1.4974      1.00000
      5      -0.2891      1.00000
      6       0.4697      1.00000
      7       1.3401      1.00000
      8       2.4139      1.00000
      9       3.7942     -0.00033
     10       4.0898     -0.00000
     11       6.2666     -0.00000
     12       6.7393     -0.00000
     13       7.6954     -0.00000
     14       8.4550     -0.00000
     15       8.9451      0.00000
     16       9.4065      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.2307      1.00000
      2      -3.2051      1.00000
      3      -2.2371      1.00000
      4      -2.2360      1.00000
      5      -1.0926      1.00000
      6      -0.6967      1.00000
      7       0.8161      1.00000
      8       1.5811      1.00000
      9       3.6079     -0.01318
     10       3.7653     -0.00067
     11       5.8266     -0.00000
     12       6.2249     -0.00000
     13       7.3517     -0.00000
     14       8.1789     -0.00000
     15       9.0454      0.00000
     16       9.3167      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2307      1.00000
      2      -3.2051      1.00000
      3      -2.2371      1.00000
      4      -2.2360      1.00000
      5      -1.0926      1.00000
      6      -0.6967      1.00000
      7       0.8161      1.00000
      8       1.5811      1.00000
      9       3.6079     -0.01318
     10       3.7653     -0.00067
     11       5.8266     -0.00000
     12       6.2249     -0.00000
     13       7.3517     -0.00000
     14       8.1789     -0.00000
     15       9.0454      0.00000
     16       9.3149      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2307      1.00000
      2      -3.2051      1.00000
      3      -2.2371      1.00000
      4      -2.2360      1.00000
      5      -1.0926      1.00000
      6      -0.6967      1.00000
      7       0.8161      1.00000
      8       1.5811      1.00000
      9       3.6079     -0.01318
     10       3.7653     -0.00067
     11       5.8266     -0.00000
     12       6.2249     -0.00000
     13       7.3517     -0.00000
     14       8.1789     -0.00000
     15       9.0454      0.00000
     16       9.3157      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9462      1.00000
      2      -6.9656      1.00000
      3      -5.5806      1.00000
      4      -3.7078      1.00000
      5      -1.1889      1.00000
      6       1.4359      1.00000
      7       4.3422     -0.00000
      8       5.4333     -0.00000
      9       5.8397     -0.00000
     10       6.4789     -0.00000
     11       6.7983     -0.00000
     12       7.3064     -0.00000
     13       7.7847     -0.00000
     14       7.8999     -0.00000
     15       8.0141     -0.00000
     16       9.4056      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9462      1.00000
      2      -6.9656      1.00000
      3      -5.5806      1.00000
      4      -3.7078      1.00000
      5      -1.1889      1.00000
      6       1.4359      1.00000
      7       4.3422     -0.00000
      8       5.4333     -0.00000
      9       5.8397     -0.00000
     10       6.4789     -0.00000
     11       6.7983     -0.00000
     12       7.3064     -0.00000
     13       7.7847     -0.00000
     14       7.8999     -0.00000
     15       8.0141     -0.00000
     16       9.4077      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9462      1.00000
      2      -6.9656      1.00000
      3      -5.5806      1.00000
      4      -3.7078      1.00000
      5      -1.1889      1.00000
      6       1.4359      1.00000
      7       4.3422     -0.00000
      8       5.4333     -0.00000
      9       5.8397     -0.00000
     10       6.4789     -0.00000
     11       6.7983     -0.00000
     12       7.3064     -0.00000
     13       7.7847     -0.00000
     14       7.8999     -0.00000
     15       8.0141     -0.00000
     16       9.4059      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.2050      1.00000
      2      -5.2196      1.00000
      3      -3.8298      1.00000
      4      -1.9717      1.00000
      5       0.4545      1.00000
      6       1.8893      1.00000
      7       2.7678      1.00206
      8       3.5178     -0.03239
      9       4.4312     -0.00000
     10       4.5835     -0.00000
     11       5.4846     -0.00000
     12       6.0612     -0.00000
     13       6.6790     -0.00000
     14       7.1662     -0.00000
     15       8.4661     -0.00000
     16       8.8348      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.2050      1.00000
      2      -5.2196      1.00000
      3      -3.8298      1.00000
      4      -1.9717      1.00000
      5       0.4545      1.00000
      6       1.8893      1.00000
      7       2.7678      1.00206
      8       3.5178     -0.03239
      9       4.4312     -0.00000
     10       4.5835     -0.00000
     11       5.4846     -0.00000
     12       6.0612     -0.00000
     13       6.6790     -0.00000
     14       7.1662     -0.00000
     15       8.4659     -0.00000
     16       8.8347      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.2050      1.00000
      2      -5.2196      1.00000
      3      -3.8298      1.00000
      4      -1.9717      1.00000
      5       0.4545      1.00000
      6       1.8893      1.00000
      7       2.7678      1.00206
      8       3.5178     -0.03239
      9       4.4312     -0.00000
     10       4.5835     -0.00000
     11       5.4846     -0.00000
     12       6.0612     -0.00000
     13       6.6790     -0.00000
     14       7.1662     -0.00000
     15       8.4657     -0.00000
     16       8.8321      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.2050      1.00000
      2      -5.2196      1.00000
      3      -3.8298      1.00000
      4      -1.9717      1.00000
      5       0.4545      1.00000
      6       1.8893      1.00000
      7       2.7678      1.00206
      8       3.5178     -0.03239
      9       4.4312     -0.00000
     10       4.5835     -0.00000
     11       5.4846     -0.00000
     12       6.0612     -0.00000
     13       6.6790     -0.00000
     14       7.1662     -0.00000
     15       8.4656     -0.00000
     16       8.8323      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.2050      1.00000
      2      -5.2196      1.00000
      3      -3.8298      1.00000
      4      -1.9717      1.00000
      5       0.4545      1.00000
      6       1.8893      1.00000
      7       2.7678      1.00206
      8       3.5178     -0.03239
      9       4.4312     -0.00000
     10       4.5835     -0.00000
     11       5.4846     -0.00000
     12       6.0612     -0.00000
     13       6.6790     -0.00000
     14       7.1662     -0.00000
     15       8.4658     -0.00000
     16       8.8363      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.2050      1.00000
      2      -5.2196      1.00000
      3      -3.8298      1.00000
      4      -1.9717      1.00000
      5       0.4545      1.00000
      6       1.8893      1.00000
      7       2.7678      1.00206
      8       3.5178     -0.03239
      9       4.4312     -0.00000
     10       4.5835     -0.00000
     11       5.4846     -0.00000
     12       6.0612     -0.00000
     13       6.6790     -0.00000
     14       7.1662     -0.00000
     15       8.4702     -0.00000
     16       8.8410      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9601      1.00000
      2      -2.9753      1.00000
      3      -1.6067      1.00000
      4      -1.2295      1.00000
      5      -0.3516      1.00000
      6       0.1793      1.00000
      7       1.3019      1.00000
      8       2.8167      1.00528
      9       3.1778      0.75357
     10       4.0605     -0.00000
     11       4.8276     -0.00000
     12       5.6192     -0.00000
     13       5.8970     -0.00000
     14       6.7817     -0.00000
     15       7.9243     -0.00000
     16       8.2756     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9601      1.00000
      2      -2.9753      1.00000
      3      -1.6067      1.00000
      4      -1.2295      1.00000
      5      -0.3516      1.00000
      6       0.1793      1.00000
      7       1.3019      1.00000
      8       2.8167      1.00528
      9       3.1778      0.75357
     10       4.0605     -0.00000
     11       4.8276     -0.00000
     12       5.6192     -0.00000
     13       5.8970     -0.00000
     14       6.7817     -0.00000
     15       7.9243     -0.00000
     16       8.3144     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9601      1.00000
      2      -2.9753      1.00000
      3      -1.6067      1.00000
      4      -1.2295      1.00000
      5      -0.3516      1.00000
      6       0.1793      1.00000
      7       1.3019      1.00000
      8       2.8167      1.00528
      9       3.1778      0.75357
     10       4.0605     -0.00000
     11       4.8276     -0.00000
     12       5.6192     -0.00000
     13       5.8970     -0.00000
     14       6.7817     -0.00000
     15       7.9243     -0.00000
     16       8.3441     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9601      1.00000
      2      -2.9753      1.00000
      3      -1.6067      1.00000
      4      -1.2295      1.00000
      5      -0.3516      1.00000
      6       0.1793      1.00000
      7       1.3019      1.00000
      8       2.8167      1.00528
      9       3.1778      0.75356
     10       4.0605     -0.00000
     11       4.8276     -0.00000
     12       5.6192     -0.00000
     13       5.8970     -0.00000
     14       6.7817     -0.00000
     15       7.9243     -0.00000
     16       8.2882     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9601      1.00000
      2      -2.9753      1.00000
      3      -1.6067      1.00000
      4      -1.2295      1.00000
      5      -0.3516      1.00000
      6       0.1793      1.00000
      7       1.3019      1.00000
      8       2.8167      1.00528
      9       3.1778      0.75357
     10       4.0605     -0.00000
     11       4.8276     -0.00000
     12       5.6192     -0.00000
     13       5.8970     -0.00000
     14       6.7817     -0.00000
     15       7.9243     -0.00000
     16       8.2755     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9601      1.00000
      2      -2.9753      1.00000
      3      -1.6067      1.00000
      4      -1.2295      1.00000
      5      -0.3516      1.00000
      6       0.1793      1.00000
      7       1.3019      1.00000
      8       2.8167      1.00528
      9       3.1778      0.75357
     10       4.0605     -0.00000
     11       4.8276     -0.00000
     12       5.6192     -0.00000
     13       5.8970     -0.00000
     14       6.7817     -0.00000
     15       7.9243     -0.00000
     16       8.3640     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.2075      1.00000
      2      -3.2231      1.00000
      3      -1.8424      1.00000
      4      -0.0663      1.00000
      5       1.1867      1.00000
      6       1.1939      1.00000
      7       1.7576      1.00000
      8       2.1600      1.00000
      9       2.9212      1.02302
     10       3.4288     -0.01788
     11       4.2062     -0.00000
     12       5.3080     -0.00000
     13       5.3512     -0.00000
     14       6.0181     -0.00000
     15       7.8879     -0.00000
     16       7.9368     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.2075      1.00000
      2      -3.2231      1.00000
      3      -1.8424      1.00000
      4      -0.0663      1.00000
      5       1.1867      1.00000
      6       1.1939      1.00000
      7       1.7576      1.00000
      8       2.1600      1.00000
      9       2.9212      1.02302
     10       3.4288     -0.01788
     11       4.2062     -0.00000
     12       5.3080     -0.00000
     13       5.3512     -0.00000
     14       6.0181     -0.00000
     15       7.8877     -0.00000
     16       7.9367     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.2075      1.00000
      2      -3.2231      1.00000
      3      -1.8424      1.00000
      4      -0.0663      1.00000
      5       1.1867      1.00000
      6       1.1939      1.00000
      7       1.7576      1.00000
      8       2.1600      1.00000
      9       2.9212      1.02302
     10       3.4288     -0.01788
     11       4.2062     -0.00000
     12       5.3080     -0.00000
     13       5.3512     -0.00000
     14       6.0181     -0.00000
     15       7.8884     -0.00000
     16       7.9367     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.7294      1.00000
      2      -1.7008      1.00000
      3      -0.7750      1.00000
      4      -0.7347      1.00000
      5       0.3577      1.00000
      6       0.7268      1.00000
      7       0.9860      1.00000
      8       1.7629      1.00000
      9       2.3157      1.00000
     10       2.5782      1.00001
     11       3.9082     -0.00001
     12       5.2105     -0.00000
     13       5.4587     -0.00000
     14       5.6153     -0.00000
     15       7.3069     -0.00000
     16       7.6383     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7294      1.00000
      2      -1.7008      1.00000
      3      -0.7750      1.00000
      4      -0.7347      1.00000
      5       0.3577      1.00000
      6       0.7268      1.00000
      7       0.9860      1.00000
      8       1.7629      1.00000
      9       2.3157      1.00000
     10       2.5782      1.00001
     11       3.9082     -0.00001
     12       5.2105     -0.00000
     13       5.4587     -0.00000
     14       5.6153     -0.00000
     15       7.3069     -0.00000
     16       7.6506     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7294      1.00000
      2      -1.7008      1.00000
      3      -0.7750      1.00000
      4      -0.7347      1.00000
      5       0.3577      1.00000
      6       0.7268      1.00000
      7       0.9860      1.00000
      8       1.7629      1.00000
      9       2.3157      1.00000
     10       2.5782      1.00001
     11       3.9082     -0.00001
     12       5.2105     -0.00000
     13       5.4587     -0.00000
     14       5.6153     -0.00000
     15       7.3069     -0.00000
     16       7.6434     -0.00000
 Fermi energy:         3.2410797889

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9207      1.00000
      2      -9.9491      1.00000
      3      -8.5789      1.00000
      4      -6.7174      1.00000
      5      -4.2266      1.00000
      6      -1.5027      1.00000
      7       1.7978      1.00000
      8       4.6960     -0.00000
      9       5.3678     -0.00000
     10       7.9189     -0.00000
     11       8.0202     -0.00000
     12      11.8923      0.00000
     13      12.2199      0.00000
     14      16.0246      0.00000
     15      16.0313      0.00000
     16      16.0607      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6730      1.00000
      2      -9.7008      1.00000
      3      -8.3293      1.00000
      4      -6.4660      1.00000
      5      -3.9699      1.00000
      6      -1.2519      1.00000
      7       2.0520      1.00000
      8       4.9139     -0.00000
      9       5.5754     -0.00000
     10       8.1181     -0.00000
     11       8.2155     -0.00000
     12      12.0244      0.00000
     13      12.3129      0.00000
     14      12.8014      0.00000
     15      13.5946      0.00000
     16      14.1425      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6730      1.00000
      2      -9.7008      1.00000
      3      -8.3293      1.00000
      4      -6.4660      1.00000
      5      -3.9699      1.00000
      6      -1.2519      1.00000
      7       2.0520      1.00000
      8       4.9139     -0.00000
      9       5.5754     -0.00000
     10       8.1181     -0.00000
     11       8.2155     -0.00000
     12      12.0244      0.00000
     13      12.3129      0.00000
     14      12.8014      0.00000
     15      13.5946      0.00000
     16      14.1406      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6730      1.00000
      2      -9.7008      1.00000
      3      -8.3293      1.00000
      4      -6.4660      1.00000
      5      -3.9699      1.00000
      6      -1.2519      1.00000
      7       2.0520      1.00000
      8       4.9139     -0.00000
      9       5.5754     -0.00000
     10       8.1181     -0.00000
     11       8.2155     -0.00000
     12      12.0244      0.00000
     13      12.3129      0.00000
     14      12.8014      0.00000
     15      13.5946      0.00000
     16      14.1412      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9301      1.00000
      2      -8.9557      1.00000
      3      -7.5804      1.00000
      4      -5.7124      1.00000
      5      -3.2026      1.00000
      6      -0.5031      1.00000
      7       2.7864      1.00300
      8       5.5372     -0.00000
      9       6.1888     -0.00000
     10       8.3735     -0.00000
     11       8.7566      0.00000
     12       9.2697      0.00000
     13       9.7189      0.00000
     14      10.8029      0.00000
     15      12.2731      0.00000
     16      12.6234      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9301      1.00000
      2      -8.9557      1.00000
      3      -7.5804      1.00000
      4      -5.7124      1.00000
      5      -3.2026      1.00000
      6      -0.5031      1.00000
      7       2.7864      1.00300
      8       5.5372     -0.00000
      9       6.1888     -0.00000
     10       8.3735     -0.00000
     11       8.7566      0.00000
     12       9.2697      0.00000
     13       9.7189      0.00000
     14      10.8029      0.00000
     15      12.2725      0.00000
     16      12.6263      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9301      1.00000
      2      -8.9557      1.00000
      3      -7.5804      1.00000
      4      -5.7124      1.00000
      5      -3.2026      1.00000
      6      -0.5031      1.00000
      7       2.7864      1.00300
      8       5.5372     -0.00000
      9       6.1888     -0.00000
     10       8.3735     -0.00000
     11       8.7566      0.00000
     12       9.2697      0.00000
     13       9.7189      0.00000
     14      10.8029      0.00000
     15      12.2725      0.00000
     16      12.6262      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6910      1.00000
      2      -7.7125      1.00000
      3      -6.3310      1.00000
      4      -4.4580      1.00000
      5      -1.9369      1.00000
      6       0.7188      1.00000
      7       3.7735     -0.00055
      8       4.9978     -0.00000
      9       5.9626     -0.00000
     10       6.7294     -0.00000
     11       7.1828     -0.00000
     12       7.3367     -0.00000
     13       8.7958      0.00000
     14       9.7307      0.00000
     15       9.9802      0.00000
     16      10.8861      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6910      1.00000
      2      -7.7125      1.00000
      3      -6.3310      1.00000
      4      -4.4580      1.00000
      5      -1.9369      1.00000
      6       0.7188      1.00000
      7       3.7735     -0.00055
      8       4.9978     -0.00000
      9       5.9626     -0.00000
     10       6.7294     -0.00000
     11       7.1828     -0.00000
     12       7.3367     -0.00000
     13       8.7958      0.00000
     14       9.7307      0.00000
     15       9.9802      0.00000
     16      10.8861      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6910      1.00000
      2      -7.7125      1.00000
      3      -6.3310      1.00000
      4      -4.4580      1.00000
      5      -1.9369      1.00000
      6       0.7188      1.00000
      7       3.7735     -0.00055
      8       4.9978     -0.00000
      9       5.9626     -0.00000
     10       6.7294     -0.00000
     11       7.1828     -0.00000
     12       7.3367     -0.00000
     13       8.7958      0.00000
     14       9.7307      0.00000
     15       9.9802      0.00000
     16      10.8861      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9531      1.00000
      2      -5.9683      1.00000
      3      -4.5800      1.00000
      4      -2.7129      1.00000
      5      -0.2593      1.00000
      6       1.1606      1.00000
      7       2.0903      1.00000
      8       2.8652      1.01154
      9       3.7696     -0.00060
     10       5.4626     -0.00000
     11       5.7479     -0.00000
     12       7.7446     -0.00000
     13       8.2250     -0.00000
     14       8.6927     -0.00000
     15       9.9686      0.00000
     16      10.7511      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9531      1.00000
      2      -5.9683      1.00000
      3      -4.5800      1.00000
      4      -2.7129      1.00000
      5      -0.2593      1.00000
      6       1.1606      1.00000
      7       2.0903      1.00000
      8       2.8652      1.01154
      9       3.7696     -0.00060
     10       5.4626     -0.00000
     11       5.7479     -0.00000
     12       7.7446     -0.00000
     13       8.2250     -0.00000
     14       8.6927     -0.00000
     15       9.9686      0.00000
     16      10.8300      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9531      1.00000
      2      -5.9683      1.00000
      3      -4.5800      1.00000
      4      -2.7129      1.00000
      5      -0.2593      1.00000
      6       1.1606      1.00000
      7       2.0903      1.00000
      8       2.8652      1.01154
      9       3.7696     -0.00060
     10       5.4626     -0.00000
     11       5.7479     -0.00000
     12       7.7446     -0.00000
     13       8.2250     -0.00000
     14       8.6927     -0.00000
     15       9.9686      0.00000
     16      10.9211      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7129      1.00000
      2      -3.7232      1.00000
      3      -2.3488      1.00000
      4      -1.9827      1.00000
      5      -1.0845      1.00000
      6      -0.5379      1.00000
      7       0.5754      1.00000
      8       2.1918      1.00000
      9       2.5962      1.00003
     10       4.6682     -0.00000
     11       4.8953     -0.00000
     12       7.1662     -0.00000
     13       7.6750     -0.00000
     14       9.8144      0.00000
     15       9.9941      0.00000
     16      10.4959      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7129      1.00000
      2      -3.7232      1.00000
      3      -2.3488      1.00000
      4      -1.9827      1.00000
      5      -1.0845      1.00000
      6      -0.5379      1.00000
      7       0.5754      1.00000
      8       2.1918      1.00000
      9       2.5962      1.00003
     10       4.6682     -0.00000
     11       4.8953     -0.00000
     12       7.1662     -0.00000
     13       7.6750     -0.00000
     14       9.8144      0.00000
     15       9.9940      0.00000
     16      10.3343      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7129      1.00000
      2      -3.7232      1.00000
      3      -2.3488      1.00000
      4      -1.9827      1.00000
      5      -1.0845      1.00000
      6      -0.5379      1.00000
      7       0.5754      1.00000
      8       2.1918      1.00000
      9       2.5962      1.00003
     10       4.6682     -0.00000
     11       4.8953     -0.00000
     12       7.1662     -0.00000
     13       7.6750     -0.00000
     14       9.8144      0.00000
     15       9.9939      0.00000
     16      10.5050      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1778      1.00000
      2      -9.2041      1.00000
      3      -7.8301      1.00000
      4      -5.9636      1.00000
      5      -3.4579      1.00000
      6      -0.7518      1.00000
      7       2.5472      1.00001
      8       5.3385     -0.00000
      9       5.9872     -0.00000
     10       8.4956     -0.00000
     11       8.5670     -0.00000
     12      10.9469      0.00000
     13      10.9871      0.00000
     14      11.5238      0.00000
     15      11.6848      0.00000
     16      12.5525      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1778      1.00000
      2      -9.2041      1.00000
      3      -7.8301      1.00000
      4      -5.9636      1.00000
      5      -3.4579      1.00000
      6      -0.7518      1.00000
      7       2.5472      1.00001
      8       5.3385     -0.00000
      9       5.9872     -0.00000
     10       8.4956     -0.00000
     11       8.5670     -0.00000
     12      10.9469      0.00000
     13      10.9871      0.00000
     14      11.5238      0.00000
     15      11.6847      0.00000
     16      12.5659      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1778      1.00000
      2      -9.2041      1.00000
      3      -7.8301      1.00000
      4      -5.9636      1.00000
      5      -3.4579      1.00000
      6      -0.7518      1.00000
      7       2.5472      1.00001
      8       5.3385     -0.00000
      9       5.9872     -0.00000
     10       8.4956     -0.00000
     11       8.5670     -0.00000
     12      10.9469      0.00000
     13      10.9871      0.00000
     14      11.5238      0.00000
     15      11.6848      0.00000
     16      12.5371      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1867      1.00000
      2      -8.2101      1.00000
      3      -6.8309      1.00000
      4      -4.9596      1.00000
      5      -2.4407      1.00000
      6       0.2377      1.00000
      7       3.4699     -0.03435
      8       6.0158     -0.00000
      9       6.7289     -0.00000
     10       7.2682     -0.00000
     11       7.9111     -0.00000
     12       8.9484      0.00000
     13       9.1578      0.00000
     14       9.6016      0.00000
     15       9.8015      0.00000
     16      10.2462      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1867      1.00000
      2      -8.2101      1.00000
      3      -6.8309      1.00000
      4      -4.9596      1.00000
      5      -2.4407      1.00000
      6       0.2377      1.00000
      7       3.4699     -0.03435
      8       6.0158     -0.00000
      9       6.7289     -0.00000
     10       7.2682     -0.00000
     11       7.9111     -0.00000
     12       8.9484      0.00000
     13       9.1578      0.00000
     14       9.6016      0.00000
     15       9.8015      0.00000
     16      10.2461      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1867      1.00000
      2      -8.2101      1.00000
      3      -6.8309      1.00000
      4      -4.9596      1.00000
      5      -2.4407      1.00000
      6       0.2377      1.00000
      7       3.4699     -0.03435
      8       6.0158     -0.00000
      9       6.7289     -0.00000
     10       7.2682     -0.00000
     11       7.9111     -0.00000
     12       8.9484      0.00000
     13       9.1578      0.00000
     14       9.6016      0.00000
     15       9.8015      0.00000
     16      10.2460      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1867      1.00000
      2      -8.2101      1.00000
      3      -6.8309      1.00000
      4      -4.9596      1.00000
      5      -2.4407      1.00000
      6       0.2377      1.00000
      7       3.4699     -0.03435
      8       6.0158     -0.00000
      9       6.7289     -0.00000
     10       7.2682     -0.00000
     11       7.9111     -0.00000
     12       8.9484      0.00000
     13       9.1578      0.00000
     14       9.6016      0.00000
     15       9.8015      0.00000
     16      10.2460      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1867      1.00000
      2      -8.2101      1.00000
      3      -6.8309      1.00000
      4      -4.9596      1.00000
      5      -2.4407      1.00000
      6       0.2377      1.00000
      7       3.4699     -0.03435
      8       6.0158     -0.00000
      9       6.7289     -0.00000
     10       7.2682     -0.00000
     11       7.9111     -0.00000
     12       8.9484      0.00000
     13       9.1578      0.00000
     14       9.6016      0.00000
     15       9.8015      0.00000
     16      10.2460      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1867      1.00000
      2      -8.2101      1.00000
      3      -6.8309      1.00000
      4      -4.9596      1.00000
      5      -2.4407      1.00000
      6       0.2377      1.00000
      7       3.4699     -0.03435
      8       6.0158     -0.00000
      9       6.7289     -0.00000
     10       7.2682     -0.00000
     11       7.9111     -0.00000
     12       8.9484      0.00000
     13       9.1578      0.00000
     14       9.6016      0.00000
     15       9.8015      0.00000
     16      10.2460      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6982      1.00000
      2      -6.7164      1.00000
      3      -5.3304      1.00000
      4      -3.4580      1.00000
      5      -0.9463      1.00000
      6       1.6230      1.00000
      7       3.1501      0.84545
      8       4.2142     -0.00000
      9       5.1618     -0.00000
     10       5.6041     -0.00000
     11       7.1580     -0.00000
     12       7.5098     -0.00000
     13       8.0492     -0.00000
     14       8.4780     -0.00000
     15       9.0302      0.00000
     16       9.6548      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6982      1.00000
      2      -6.7164      1.00000
      3      -5.3304      1.00000
      4      -3.4580      1.00000
      5      -0.9463      1.00000
      6       1.6230      1.00000
      7       3.1501      0.84545
      8       4.2142     -0.00000
      9       5.1618     -0.00000
     10       5.6041     -0.00000
     11       7.1580     -0.00000
     12       7.5098     -0.00000
     13       8.0492     -0.00000
     14       8.4780     -0.00000
     15       9.0302      0.00000
     16       9.6548      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6982      1.00000
      2      -6.7164      1.00000
      3      -5.3304      1.00000
      4      -3.4580      1.00000
      5      -0.9463      1.00000
      6       1.6230      1.00000
      7       3.1501      0.84546
      8       4.2142     -0.00000
      9       5.1618     -0.00000
     10       5.6041     -0.00000
     11       7.1580     -0.00000
     12       7.5098     -0.00000
     13       8.0492     -0.00000
     14       8.4780     -0.00000
     15       9.0302      0.00000
     16       9.6548      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6982      1.00000
      2      -6.7164      1.00000
      3      -5.3304      1.00000
      4      -3.4580      1.00000
      5      -0.9463      1.00000
      6       1.6230      1.00000
      7       3.1501      0.84545
      8       4.2142     -0.00000
      9       5.1618     -0.00000
     10       5.6041     -0.00000
     11       7.1580     -0.00000
     12       7.5098     -0.00000
     13       8.0492     -0.00000
     14       8.4780     -0.00000
     15       9.0302      0.00000
     16       9.6548      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6982      1.00000
      2      -6.7164      1.00000
      3      -5.3304      1.00000
      4      -3.4580      1.00000
      5      -0.9463      1.00000
      6       1.6230      1.00000
      7       3.1501      0.84546
      8       4.2142     -0.00000
      9       5.1618     -0.00000
     10       5.6041     -0.00000
     11       7.1580     -0.00000
     12       7.5098     -0.00000
     13       8.0492     -0.00000
     14       8.4780     -0.00000
     15       9.0302      0.00000
     16       9.6548      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6982      1.00000
      2      -6.7164      1.00000
      3      -5.3304      1.00000
      4      -3.4580      1.00000
      5      -0.9463      1.00000
      6       1.6230      1.00000
      7       3.1501      0.84545
      8       4.2142     -0.00000
      9       5.1618     -0.00000
     10       5.6041     -0.00000
     11       7.1580     -0.00000
     12       7.5098     -0.00000
     13       8.0492     -0.00000
     14       8.4780     -0.00000
     15       9.0302      0.00000
     16       9.6548      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.7083      1.00000
      2      -4.7203      1.00000
      3      -3.3324      1.00000
      4      -1.4974      1.00000
      5      -0.2891      1.00000
      6       0.4697      1.00000
      7       1.3401      1.00000
      8       2.4139      1.00000
      9       3.7942     -0.00033
     10       4.0898     -0.00000
     11       6.2666     -0.00000
     12       6.7393     -0.00000
     13       7.6954     -0.00000
     14       8.4550     -0.00000
     15       8.9451      0.00000
     16       9.4069      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.7083      1.00000
      2      -4.7203      1.00000
      3      -3.3324      1.00000
      4      -1.4974      1.00000
      5      -0.2891      1.00000
      6       0.4697      1.00000
      7       1.3401      1.00000
      8       2.4139      1.00000
      9       3.7942     -0.00033
     10       4.0898     -0.00000
     11       6.2666     -0.00000
     12       6.7393     -0.00000
     13       7.6954     -0.00000
     14       8.4550     -0.00000
     15       8.9451      0.00000
     16       9.4765      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.7083      1.00000
      2      -4.7203      1.00000
      3      -3.3324      1.00000
      4      -1.4974      1.00000
      5      -0.2891      1.00000
      6       0.4697      1.00000
      7       1.3401      1.00000
      8       2.4139      1.00000
      9       3.7942     -0.00033
     10       4.0898     -0.00000
     11       6.2666     -0.00000
     12       6.7393     -0.00000
     13       7.6954     -0.00000
     14       8.4550     -0.00000
     15       8.9451      0.00000
     16       9.4066      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.7083      1.00000
      2      -4.7203      1.00000
      3      -3.3324      1.00000
      4      -1.4974      1.00000
      5      -0.2891      1.00000
      6       0.4697      1.00000
      7       1.3401      1.00000
      8       2.4139      1.00000
      9       3.7942     -0.00033
     10       4.0898     -0.00000
     11       6.2666     -0.00000
     12       6.7393     -0.00000
     13       7.6954     -0.00000
     14       8.4550     -0.00000
     15       8.9451      0.00000
     16       9.4065      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.7083      1.00000
      2      -4.7203      1.00000
      3      -3.3324      1.00000
      4      -1.4974      1.00000
      5      -0.2891      1.00000
      6       0.4697      1.00000
      7       1.3401      1.00000
      8       2.4139      1.00000
      9       3.7942     -0.00033
     10       4.0898     -0.00000
     11       6.2666     -0.00000
     12       6.7393     -0.00000
     13       7.6954     -0.00000
     14       8.4550     -0.00000
     15       8.9451      0.00000
     16       9.4073      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.7083      1.00000
      2      -4.7203      1.00000
      3      -3.3324      1.00000
      4      -1.4974      1.00000
      5      -0.2891      1.00000
      6       0.4697      1.00000
      7       1.3401      1.00000
      8       2.4139      1.00000
      9       3.7942     -0.00033
     10       4.0898     -0.00000
     11       6.2666     -0.00000
     12       6.7393     -0.00000
     13       7.6954     -0.00000
     14       8.4550     -0.00000
     15       8.9451      0.00000
     16       9.4180      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.2307      1.00000
      2      -3.2051      1.00000
      3      -2.2371      1.00000
      4      -2.2360      1.00000
      5      -1.0926      1.00000
      6      -0.6967      1.00000
      7       0.8161      1.00000
      8       1.5811      1.00000
      9       3.6079     -0.01318
     10       3.7653     -0.00067
     11       5.8266     -0.00000
     12       6.2249     -0.00000
     13       7.3517     -0.00000
     14       8.1789     -0.00000
     15       9.0454      0.00000
     16       9.3150      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2307      1.00000
      2      -3.2051      1.00000
      3      -2.2371      1.00000
      4      -2.2360      1.00000
      5      -1.0926      1.00000
      6      -0.6967      1.00000
      7       0.8161      1.00000
      8       1.5811      1.00000
      9       3.6079     -0.01318
     10       3.7653     -0.00067
     11       5.8266     -0.00000
     12       6.2249     -0.00000
     13       7.3517     -0.00000
     14       8.1789     -0.00000
     15       9.0454      0.00000
     16       9.3151      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2307      1.00000
      2      -3.2051      1.00000
      3      -2.2371      1.00000
      4      -2.2360      1.00000
      5      -1.0926      1.00000
      6      -0.6967      1.00000
      7       0.8161      1.00000
      8       1.5811      1.00000
      9       3.6079     -0.01318
     10       3.7653     -0.00067
     11       5.8266     -0.00000
     12       6.2249     -0.00000
     13       7.3517     -0.00000
     14       8.1789     -0.00000
     15       9.0454      0.00000
     16       9.3148      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9462      1.00000
      2      -6.9656      1.00000
      3      -5.5806      1.00000
      4      -3.7078      1.00000
      5      -1.1889      1.00000
      6       1.4359      1.00000
      7       4.3422     -0.00000
      8       5.4333     -0.00000
      9       5.8397     -0.00000
     10       6.4789     -0.00000
     11       6.7983     -0.00000
     12       7.3064     -0.00000
     13       7.7847     -0.00000
     14       7.8999     -0.00000
     15       8.0141     -0.00000
     16       9.4438      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9462      1.00000
      2      -6.9656      1.00000
      3      -5.5806      1.00000
      4      -3.7078      1.00000
      5      -1.1889      1.00000
      6       1.4359      1.00000
      7       4.3422     -0.00000
      8       5.4333     -0.00000
      9       5.8397     -0.00000
     10       6.4789     -0.00000
     11       6.7983     -0.00000
     12       7.3064     -0.00000
     13       7.7847     -0.00000
     14       7.8999     -0.00000
     15       8.0141     -0.00000
     16       9.4358      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9462      1.00000
      2      -6.9656      1.00000
      3      -5.5806      1.00000
      4      -3.7078      1.00000
      5      -1.1889      1.00000
      6       1.4359      1.00000
      7       4.3422     -0.00000
      8       5.4333     -0.00000
      9       5.8397     -0.00000
     10       6.4789     -0.00000
     11       6.7983     -0.00000
     12       7.3064     -0.00000
     13       7.7847     -0.00000
     14       7.8999     -0.00000
     15       8.0141     -0.00000
     16       9.4060      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.2050      1.00000
      2      -5.2196      1.00000
      3      -3.8298      1.00000
      4      -1.9717      1.00000
      5       0.4545      1.00000
      6       1.8893      1.00000
      7       2.7678      1.00206
      8       3.5178     -0.03239
      9       4.4312     -0.00000
     10       4.5835     -0.00000
     11       5.4846     -0.00000
     12       6.0612     -0.00000
     13       6.6790     -0.00000
     14       7.1662     -0.00000
     15       8.4657     -0.00000
     16       8.8329      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.2050      1.00000
      2      -5.2196      1.00000
      3      -3.8298      1.00000
      4      -1.9717      1.00000
      5       0.4545      1.00000
      6       1.8893      1.00000
      7       2.7678      1.00206
      8       3.5178     -0.03239
      9       4.4312     -0.00000
     10       4.5835     -0.00000
     11       5.4846     -0.00000
     12       6.0612     -0.00000
     13       6.6790     -0.00000
     14       7.1662     -0.00000
     15       8.4665     -0.00000
     16       8.8343      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.2050      1.00000
      2      -5.2196      1.00000
      3      -3.8298      1.00000
      4      -1.9717      1.00000
      5       0.4545      1.00000
      6       1.8893      1.00000
      7       2.7678      1.00206
      8       3.5178     -0.03239
      9       4.4312     -0.00000
     10       4.5835     -0.00000
     11       5.4846     -0.00000
     12       6.0612     -0.00000
     13       6.6790     -0.00000
     14       7.1662     -0.00000
     15       8.4666     -0.00000
     16       8.8366      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.2050      1.00000
      2      -5.2196      1.00000
      3      -3.8298      1.00000
      4      -1.9717      1.00000
      5       0.4545      1.00000
      6       1.8893      1.00000
      7       2.7678      1.00206
      8       3.5178     -0.03239
      9       4.4312     -0.00000
     10       4.5835     -0.00000
     11       5.4846     -0.00000
     12       6.0612     -0.00000
     13       6.6790     -0.00000
     14       7.1662     -0.00000
     15       8.4657     -0.00000
     16       8.8325      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.2050      1.00000
      2      -5.2196      1.00000
      3      -3.8298      1.00000
      4      -1.9717      1.00000
      5       0.4545      1.00000
      6       1.8893      1.00000
      7       2.7678      1.00206
      8       3.5178     -0.03239
      9       4.4312     -0.00000
     10       4.5835     -0.00000
     11       5.4846     -0.00000
     12       6.0612     -0.00000
     13       6.6790     -0.00000
     14       7.1662     -0.00000
     15       8.4658     -0.00000
     16       8.8572      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.2050      1.00000
      2      -5.2196      1.00000
      3      -3.8298      1.00000
      4      -1.9717      1.00000
      5       0.4545      1.00000
      6       1.8893      1.00000
      7       2.7678      1.00206
      8       3.5178     -0.03239
      9       4.4312     -0.00000
     10       4.5835     -0.00000
     11       5.4846     -0.00000
     12       6.0612     -0.00000
     13       6.6790     -0.00000
     14       7.1662     -0.00000
     15       8.4657     -0.00000
     16       8.8324      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9601      1.00000
      2      -2.9753      1.00000
      3      -1.6067      1.00000
      4      -1.2295      1.00000
      5      -0.3516      1.00000
      6       0.1793      1.00000
      7       1.3019      1.00000
      8       2.8167      1.00528
      9       3.1778      0.75357
     10       4.0605     -0.00000
     11       4.8276     -0.00000
     12       5.6192     -0.00000
     13       5.8970     -0.00000
     14       6.7817     -0.00000
     15       7.9243     -0.00000
     16       8.2789     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9601      1.00000
      2      -2.9753      1.00000
      3      -1.6067      1.00000
      4      -1.2295      1.00000
      5      -0.3516      1.00000
      6       0.1793      1.00000
      7       1.3019      1.00000
      8       2.8167      1.00528
      9       3.1778      0.75357
     10       4.0605     -0.00000
     11       4.8276     -0.00000
     12       5.6192     -0.00000
     13       5.8970     -0.00000
     14       6.7817     -0.00000
     15       7.9243     -0.00000
     16       8.2823     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9601      1.00000
      2      -2.9753      1.00000
      3      -1.6067      1.00000
      4      -1.2295      1.00000
      5      -0.3516      1.00000
      6       0.1793      1.00000
      7       1.3019      1.00000
      8       2.8167      1.00528
      9       3.1778      0.75356
     10       4.0605     -0.00000
     11       4.8276     -0.00000
     12       5.6192     -0.00000
     13       5.8970     -0.00000
     14       6.7817     -0.00000
     15       7.9243     -0.00000
     16       8.2753     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9601      1.00000
      2      -2.9753      1.00000
      3      -1.6067      1.00000
      4      -1.2295      1.00000
      5      -0.3516      1.00000
      6       0.1793      1.00000
      7       1.3019      1.00000
      8       2.8167      1.00528
      9       3.1778      0.75357
     10       4.0605     -0.00000
     11       4.8276     -0.00000
     12       5.6192     -0.00000
     13       5.8970     -0.00000
     14       6.7817     -0.00000
     15       7.9243     -0.00000
     16       8.3683     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9601      1.00000
      2      -2.9753      1.00000
      3      -1.6067      1.00000
      4      -1.2295      1.00000
      5      -0.3516      1.00000
      6       0.1793      1.00000
      7       1.3019      1.00000
      8       2.8167      1.00528
      9       3.1778      0.75356
     10       4.0605     -0.00000
     11       4.8276     -0.00000
     12       5.6192     -0.00000
     13       5.8970     -0.00000
     14       6.7817     -0.00000
     15       7.9243     -0.00000
     16       8.3158     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9601      1.00000
      2      -2.9753      1.00000
      3      -1.6067      1.00000
      4      -1.2295      1.00000
      5      -0.3516      1.00000
      6       0.1793      1.00000
      7       1.3019      1.00000
      8       2.8167      1.00528
      9       3.1778      0.75357
     10       4.0605     -0.00000
     11       4.8276     -0.00000
     12       5.6192     -0.00000
     13       5.8970     -0.00000
     14       6.7817     -0.00000
     15       7.9244     -0.00000
     16       8.2903     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.2075      1.00000
      2      -3.2231      1.00000
      3      -1.8424      1.00000
      4      -0.0663      1.00000
      5       1.1867      1.00000
      6       1.1939      1.00000
      7       1.7576      1.00000
      8       2.1600      1.00000
      9       2.9212      1.02302
     10       3.4288     -0.01788
     11       4.2062     -0.00000
     12       5.3080     -0.00000
     13       5.3512     -0.00000
     14       6.0181     -0.00000
     15       7.8882     -0.00000
     16       7.9369     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.2075      1.00000
      2      -3.2231      1.00000
      3      -1.8424      1.00000
      4      -0.0663      1.00000
      5       1.1867      1.00000
      6       1.1939      1.00000
      7       1.7576      1.00000
      8       2.1600      1.00000
      9       2.9212      1.02302
     10       3.4288     -0.01788
     11       4.2062     -0.00000
     12       5.3080     -0.00000
     13       5.3512     -0.00000
     14       6.0181     -0.00000
     15       7.8873     -0.00000
     16       7.9367     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.2075      1.00000
      2      -3.2231      1.00000
      3      -1.8424      1.00000
      4      -0.0663      1.00000
      5       1.1867      1.00000
      6       1.1939      1.00000
      7       1.7576      1.00000
      8       2.1600      1.00000
      9       2.9212      1.02302
     10       3.4288     -0.01788
     11       4.2062     -0.00000
     12       5.3080     -0.00000
     13       5.3512     -0.00000
     14       6.0181     -0.00000
     15       7.8881     -0.00000
     16       7.9367     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.7294      1.00000
      2      -1.7008      1.00000
      3      -0.7750      1.00000
      4      -0.7347      1.00000
      5       0.3577      1.00000
      6       0.7268      1.00000
      7       0.9860      1.00000
      8       1.7629      1.00000
      9       2.3157      1.00000
     10       2.5782      1.00001
     11       3.9082     -0.00001
     12       5.2105     -0.00000
     13       5.4587     -0.00000
     14       5.6153     -0.00000
     15       7.3069     -0.00000
     16       7.6449     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7294      1.00000
      2      -1.7008      1.00000
      3      -0.7750      1.00000
      4      -0.7347      1.00000
      5       0.3577      1.00000
      6       0.7268      1.00000
      7       0.9860      1.00000
      8       1.7629      1.00000
      9       2.3157      1.00000
     10       2.5782      1.00001
     11       3.9082     -0.00001
     12       5.2105     -0.00000
     13       5.4587     -0.00000
     14       5.6153     -0.00000
     15       7.3068     -0.00000
     16       7.6385     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7294      1.00000
      2      -1.7008      1.00000
      3      -0.7750      1.00000
      4      -0.7347      1.00000
      5       0.3577      1.00000
      6       0.7268      1.00000
      7       0.9860      1.00000
      8       1.7629      1.00000
      9       2.3157      1.00000
     10       2.5782      1.00001
     11       3.9082     -0.00001
     12       5.2105     -0.00000
     13       5.4587     -0.00000
     14       5.6153     -0.00000
     15       7.3069     -0.00000
     16       7.6398     -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
  8.063  13.764  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.764  23.489  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.764  23.489   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.250 -62.089   0.000  -0.082  -0.000  -0.000  -0.022   0.000
-62.089  33.162  -0.000   0.035   0.000   0.000   0.013  -0.000
  0.000  -0.000   2.114   0.000  -0.000  -0.328  -0.000   0.000
 -0.082   0.035   0.000   1.661   0.000  -0.000  -0.255  -0.000
 -0.000   0.000  -0.000   0.000   2.114   0.000  -0.000  -0.328
 -0.000   0.000  -0.328  -0.000   0.000   0.051  -0.000  -0.000
 -0.022   0.013  -0.000  -0.255  -0.000  -0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.328  -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      0.0011: real time      0.0011
    FORHF :  cpu time    200.3522: real time    201.0465
    FORNL :  cpu time      0.2604: real time      0.2622
    FORCOR:  cpu time      1.2542: real time      1.2573
    OFIELD:  cpu time      0.0002: real time      0.0002

 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
 -----------------------------------------------------------------------------------------------
   0.646E-07 0.399E-05 0.184E+03   0.508E-13 0.258E-13 -.183E+03   -.418E-06 -.493E-05 -.122E+01
   -.118E-06 -.438E-06 0.928E+02   -.120E-15 0.106E-14 -.929E+02   -.238E-06 0.469E-06 0.182E+00
   -.210E-05 0.198E-05 -.635E+00   -.146E-12 -.817E-13 0.628E+00   0.343E-05 -.221E-05 0.109E-01
   0.196E-05 -.291E-07 -.940E+02   0.135E-12 0.801E-13 0.939E+02   -.182E-05 0.377E-06 0.577E-01
   -.195E-05 0.415E-05 -.183E+03   -.360E-13 -.218E-13 0.182E+03   0.240E-05 -.483E-05 0.969E+00
 -----------------------------------------------------------------------------------------------
   -.143E-05 0.107E-04 -.547E-02   0.439E-14 0.346E-14 0.000E+00   0.336E-05 -.111E-04 -.222E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000001     -0.087151
      0.00000      0.00000      2.33311        -0.000000      0.000000      0.090017
      1.42873      0.82488      4.62777         0.000001      0.000000      0.004685
      2.85746      1.64976      6.92509        -0.000000      0.000000      0.000687
      0.00000      0.00000      9.30618        -0.000000     -0.000001     -0.008238
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000001     -0.007338


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88881782 eV

  energy  without entropy=      -13.89073373  energy(sigma->0) =      -13.88945645
 
 d Force =-0.6016275E-05[-0.536E-05,-0.667E-05]  d Energy =-0.5800024E-05-0.216E-06
 d Force = 0.5973077E-01[ 0.597E-01, 0.597E-01]  d Ewald  = 0.5973077E-01-0.578E-10


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


    POTLOK:  cpu time      1.2524: real time      1.2555


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.436E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.5808
 eigenvalue spectrum of G is  4.5808


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


    WAVPRE:  cpu time      0.0042: real time      0.0671
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0577: real time      0.0578
    POTLOK:  cpu time      1.2533: real time      1.2564
    EDDIAG:  cpu time    255.5337: real time    256.4665
    CHARGE:  cpu time      0.1399: real time      0.1406
 writing wavefunctions
     LOOP+:  cpu time   3014.6574: real time   3026.0636


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


    POTLOK:  cpu time      0.4567: real time      0.4582
    SETDIJ:  cpu time      0.7954: real time      0.7971
    TRIAL :  cpu time    253.6386: real time    254.6032
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1411: real time      0.1418
    --------------------------------------------
      LOOP:  cpu time    255.0363: real time    256.0712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2245282E-03  (-0.5478940E-03)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0007870 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.05978902
  -Hartree energ DENC   =      -716.55564095
  -exchange      EXHF   =        33.37985661
  -V(xc)+E(xc)   XCENC  =       -83.51833970
  PAW double counting   =    101662.55986410  -101561.60923334
  entropy T*S    EENTRO =         0.00194165
  eigenvalues    EBANDS =       -34.78820620
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88858841 eV

  energy without entropy =      -13.89053005  energy(sigma->0) =      -13.88923562
  exchange ACFDT corr.  =        -0.00173055  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7965: real time      0.7981
    TRIAL :  cpu time    253.7575: real time    254.7236
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1407: real time      0.1414
    --------------------------------------------
      LOOP:  cpu time    255.1545: real time    256.1244

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3463444E-04  (-0.5211045E-03)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0007870 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.05978902
  -Hartree energ DENC   =      -716.46516781
  -exchange      EXHF   =        33.37940814
  -V(xc)+E(xc)   XCENC  =       -83.51850891
  PAW double counting   =    101661.16036068  -101560.20968960
  entropy T*S    EENTRO =         0.00193027
  eigenvalues    EBANDS =       -34.87807118
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88855377 eV

  energy without entropy =      -13.89048404  energy(sigma->0) =      -13.88919720
  exchange ACFDT corr.  =        -0.00172942  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.7982: real time      0.7998
    TRIAL :  cpu time    254.0488: real time    255.0159
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1407: real time      0.1413
    --------------------------------------------
      LOOP:  cpu time    255.4474: real time    256.4183

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1801138E-03  (-0.3313716E-04)
 number of electron      15.0000000 magnetization       0.0000000
 augmentation part       -0.0007882 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.05978902
  -Hartree energ DENC   =      -716.39519945
  -exchange      EXHF   =        33.37892550
  -V(xc)+E(xc)   XCENC  =       -83.51867732
  PAW double counting   =    101660.76608202  -101559.81540291
  entropy T*S    EENTRO =         0.00193694
  eigenvalues    EBANDS =       -34.94756526
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88873389 eV

  energy without entropy =      -13.89067082  energy(sigma->0) =      -13.88937953
  exchange ACFDT corr.  =        -0.00173759  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      0.7982: real time      0.7999
    TRIAL :  cpu time    253.9154: real time    254.8857
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1406: real time      0.1413
    --------------------------------------------
      LOOP:  cpu time    255.3143: real time    256.2884

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2569867E-04  (-0.6344847E-04)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0007901 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.05978902
  -Hartree energ DENC   =      -716.41331987
  -exchange      EXHF   =        33.37885664
  -V(xc)+E(xc)   XCENC  =       -83.51870935
  PAW double counting   =    101660.02406529  -101559.07342882
  entropy T*S    EENTRO =         0.00194540
  eigenvalues    EBANDS =       -34.92933367
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88875959 eV

  energy without entropy =      -13.89070499  energy(sigma->0) =      -13.88940805
  exchange ACFDT corr.  =        -0.00173450  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4568: real time      0.4582
    SETDIJ:  cpu time      0.7968: real time      0.7984
    TRIAL :  cpu time    253.2826: real time    254.2467
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1405: real time      0.1412
    --------------------------------------------
      LOOP:  cpu time    254.6794: real time    255.6472

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7652661E-05  (-0.7584014E-04)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0007922 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.05978902
  -Hartree energ DENC   =      -716.44495500
  -exchange      EXHF   =        33.37897832
  -V(xc)+E(xc)   XCENC  =       -83.51867779
  PAW double counting   =    101659.07002237  -101558.11939988
  entropy T*S    EENTRO =         0.00194065
  eigenvalues    EBANDS =       -34.89783862
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88875193 eV

  energy without entropy =      -13.89069258  energy(sigma->0) =      -13.88939882
  exchange ACFDT corr.  =        -0.00172984  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.8076: real time      0.8093
    TRIAL :  cpu time    254.3529: real time    255.3315
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1409: real time      0.1416
    --------------------------------------------
      LOOP:  cpu time    255.7611: real time    256.7436

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2468188E-04  (-0.7005772E-05)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0007934 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.05978902
  -Hartree energ DENC   =      -716.44110992
  -exchange      EXHF   =        33.37903647
  -V(xc)+E(xc)   XCENC  =       -83.51865925
  PAW double counting   =    101658.62663247  -101557.67599318
  entropy T*S    EENTRO =         0.00193890
  eigenvalues    EBANDS =       -34.90179711
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88877662 eV

  energy without entropy =      -13.89071551  energy(sigma->0) =      -13.88942291
  exchange ACFDT corr.  =        -0.00173283  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4564: real time      0.4579
    SETDIJ:  cpu time      0.7979: real time      0.7995
    TRIAL :  cpu time    254.1440: real time    255.1184
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    253.8581: real time    254.8321
    CHARGE:  cpu time      0.1398: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time    509.3989: real time    511.3512

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5171791E-05  (-0.7450628E-05)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0007939 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.05978902
  -Hartree energ DENC   =      -716.43476083
  -exchange      EXHF   =        33.37914773
  -V(xc)+E(xc)   XCENC  =       -83.51864136
  PAW double counting   =    101658.62184081  -101557.67121434
  entropy T*S    EENTRO =         0.00194003
  eigenvalues    EBANDS =       -34.90821259
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88878179 eV

  energy without entropy =      -13.89072182  energy(sigma->0) =      -13.88942846
  exchange ACFDT corr.  =        -0.00173387  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9504


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8112       2 -69.7038       3 -69.7546       4 -69.7066       5 -69.8274
 
 
 
 E-fermi :   3.2411     XC(G=0):  -5.1074     alpha+bet : -8.9779

 Fermi energy:         3.2411402250

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9219      1.00000
      2      -9.9469      1.00000
      3      -8.5775      1.00000
      4      -6.7183      1.00000
      5      -4.2275      1.00000
      6      -1.5032      1.00000
      7       1.7973      1.00000
      8       4.6946     -0.00000
      9       5.3673     -0.00000
     10       7.9189     -0.00000
     11       8.0192     -0.00000
     12      11.8916      0.00000
     13      12.2196      0.00000
     14      16.0209      0.00000
     15      16.0265      0.00000
     16      16.0349      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6743      1.00000
      2      -9.6986      1.00000
      3      -8.3279      1.00000
      4      -6.4670      1.00000
      5      -3.9707      1.00000
      6      -1.2524      1.00000
      7       2.0515      1.00000
      8       4.9124     -0.00000
      9       5.5749     -0.00000
     10       8.1180     -0.00000
     11       8.2145     -0.00000
     12      12.0238      0.00000
     13      12.3124      0.00000
     14      12.8006      0.00000
     15      13.5961      0.00000
     16      14.1389      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6743      1.00000
      2      -9.6986      1.00000
      3      -8.3279      1.00000
      4      -6.4670      1.00000
      5      -3.9707      1.00000
      6      -1.2524      1.00000
      7       2.0515      1.00000
      8       4.9124     -0.00000
      9       5.5749     -0.00000
     10       8.1180     -0.00000
     11       8.2145     -0.00000
     12      12.0238      0.00000
     13      12.3124      0.00000
     14      12.8006      0.00000
     15      13.5961      0.00000
     16      14.1393      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6743      1.00000
      2      -9.6986      1.00000
      3      -8.3279      1.00000
      4      -6.4670      1.00000
      5      -3.9707      1.00000
      6      -1.2524      1.00000
      7       2.0515      1.00000
      8       4.9124     -0.00000
      9       5.5749     -0.00000
     10       8.1180     -0.00000
     11       8.2145     -0.00000
     12      12.0238      0.00000
     13      12.3124      0.00000
     14      12.8006      0.00000
     15      13.5961      0.00000
     16      14.1590      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9313      1.00000
      2      -8.9535      1.00000
      3      -7.5789      1.00000
      4      -5.7134      1.00000
      5      -3.2035      1.00000
      6      -0.5036      1.00000
      7       2.7859      1.00298
      8       5.5358     -0.00000
      9       6.1884     -0.00000
     10       8.3728     -0.00000
     11       8.7561      0.00000
     12       9.2688      0.00000
     13       9.7205      0.00000
     14      10.8044      0.00000
     15      12.2719      0.00000
     16      12.6257      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9313      1.00000
      2      -8.9535      1.00000
      3      -7.5789      1.00000
      4      -5.7134      1.00000
      5      -3.2035      1.00000
      6      -0.5036      1.00000
      7       2.7859      1.00298
      8       5.5358     -0.00000
      9       6.1884     -0.00000
     10       8.3728     -0.00000
     11       8.7561      0.00000
     12       9.2688      0.00000
     13       9.7205      0.00000
     14      10.8044      0.00000
     15      12.2759      0.00000
     16      12.6245      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9313      1.00000
      2      -8.9535      1.00000
      3      -7.5789      1.00000
      4      -5.7134      1.00000
      5      -3.2035      1.00000
      6      -0.5036      1.00000
      7       2.7859      1.00298
      8       5.5358     -0.00000
      9       6.1884     -0.00000
     10       8.3728     -0.00000
     11       8.7561      0.00000
     12       9.2688      0.00000
     13       9.7205      0.00000
     14      10.8044      0.00000
     15      12.2717      0.00000
     16      12.6259      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6922      1.00000
      2      -7.7103      1.00000
      3      -6.3295      1.00000
      4      -4.4590      1.00000
      5      -1.9378      1.00000
      6       0.7183      1.00000
      7       3.7729     -0.00055
      8       4.9968     -0.00000
      9       5.9647     -0.00000
     10       6.7282     -0.00000
     11       7.1830     -0.00000
     12       7.3371     -0.00000
     13       8.7949      0.00000
     14       9.7304      0.00000
     15       9.9794      0.00000
     16      10.8859      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6922      1.00000
      2      -7.7103      1.00000
      3      -6.3295      1.00000
      4      -4.4590      1.00000
      5      -1.9378      1.00000
      6       0.7183      1.00000
      7       3.7729     -0.00055
      8       4.9968     -0.00000
      9       5.9647     -0.00000
     10       6.7282     -0.00000
     11       7.1830     -0.00000
     12       7.3371     -0.00000
     13       8.7949      0.00000
     14       9.7304      0.00000
     15       9.9794      0.00000
     16      10.8853      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6922      1.00000
      2      -7.7103      1.00000
      3      -6.3295      1.00000
      4      -4.4590      1.00000
      5      -1.9378      1.00000
      6       0.7183      1.00000
      7       3.7729     -0.00055
      8       4.9968     -0.00000
      9       5.9647     -0.00000
     10       6.7282     -0.00000
     11       7.1830     -0.00000
     12       7.3371     -0.00000
     13       8.7949      0.00000
     14       9.7304      0.00000
     15       9.9794      0.00000
     16      10.8853      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9544      1.00000
      2      -5.9660      1.00000
      3      -4.5785      1.00000
      4      -2.7139      1.00000
      5      -0.2601      1.00000
      6       1.1596      1.00000
      7       2.0914      1.00000
      8       2.8656      1.01170
      9       3.7710     -0.00058
     10       5.4618     -0.00000
     11       5.7472     -0.00000
     12       7.7438     -0.00000
     13       8.2237     -0.00000
     14       8.6923     -0.00000
     15       9.9681      0.00000
     16      10.7529      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9544      1.00000
      2      -5.9660      1.00000
      3      -4.5785      1.00000
      4      -2.7139      1.00000
      5      -0.2601      1.00000
      6       1.1596      1.00000
      7       2.0914      1.00000
      8       2.8656      1.01170
      9       3.7710     -0.00058
     10       5.4618     -0.00000
     11       5.7472     -0.00000
     12       7.7438     -0.00000
     13       8.2237     -0.00000
     14       8.6923     -0.00000
     15       9.9681      0.00000
     16      10.8850      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9544      1.00000
      2      -5.9660      1.00000
      3      -4.5785      1.00000
      4      -2.7139      1.00000
      5      -0.2601      1.00000
      6       1.1596      1.00000
      7       2.0914      1.00000
      8       2.8656      1.01170
      9       3.7710     -0.00058
     10       5.4618     -0.00000
     11       5.7472     -0.00000
     12       7.7438     -0.00000
     13       8.2237     -0.00000
     14       8.6923     -0.00000
     15       9.9681      0.00000
     16      10.7546      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7142      1.00000
      2      -3.7209      1.00000
      3      -2.3472      1.00000
      4      -1.9840      1.00000
      5      -1.0826      1.00000
      6      -0.5378      1.00000
      7       0.5763      1.00000
      8       2.1911      1.00000
      9       2.5951      1.00002
     10       4.6680     -0.00000
     11       4.8942     -0.00000
     12       7.1656     -0.00000
     13       7.6744     -0.00000
     14       9.8134      0.00000
     15       9.9933      0.00000
     16      10.4944      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7142      1.00000
      2      -3.7209      1.00000
      3      -2.3472      1.00000
      4      -1.9840      1.00000
      5      -1.0826      1.00000
      6      -0.5378      1.00000
      7       0.5763      1.00000
      8       2.1911      1.00000
      9       2.5951      1.00002
     10       4.6680     -0.00000
     11       4.8942     -0.00000
     12       7.1656     -0.00000
     13       7.6744     -0.00000
     14       9.8134      0.00000
     15       9.9933      0.00000
     16      10.5179      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7142      1.00000
      2      -3.7209      1.00000
      3      -2.3472      1.00000
      4      -1.9840      1.00000
      5      -1.0826      1.00000
      6      -0.5378      1.00000
      7       0.5763      1.00000
      8       2.1911      1.00000
      9       2.5951      1.00002
     10       4.6680     -0.00000
     11       4.8942     -0.00000
     12       7.1656     -0.00000
     13       7.6744     -0.00000
     14       9.8134      0.00000
     15       9.9931      0.00000
     16      10.5156      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1790      1.00000
      2      -9.2019      1.00000
      3      -7.8287      1.00000
      4      -5.9645      1.00000
      5      -3.4588      1.00000
      6      -0.7523      1.00000
      7       2.5467      1.00001
      8       5.3371     -0.00000
      9       5.9868     -0.00000
     10       8.4955     -0.00000
     11       8.5661     -0.00000
     12      10.9450      0.00000
     13      10.9857      0.00000
     14      11.5261      0.00000
     15      11.6866      0.00000
     16      12.5811      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1790      1.00000
      2      -9.2019      1.00000
      3      -7.8287      1.00000
      4      -5.9645      1.00000
      5      -3.4588      1.00000
      6      -0.7523      1.00000
      7       2.5467      1.00001
      8       5.3371     -0.00000
      9       5.9868     -0.00000
     10       8.4955     -0.00000
     11       8.5661     -0.00000
     12      10.9450      0.00000
     13      10.9857      0.00000
     14      11.5261      0.00000
     15      11.6866      0.00000
     16      12.5421      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1790      1.00000
      2      -9.2019      1.00000
      3      -7.8287      1.00000
      4      -5.9645      1.00000
      5      -3.4588      1.00000
      6      -0.7523      1.00000
      7       2.5467      1.00001
      8       5.3371     -0.00000
      9       5.9868     -0.00000
     10       8.4955     -0.00000
     11       8.5661     -0.00000
     12      10.9450      0.00000
     13      10.9857      0.00000
     14      11.5261      0.00000
     15      11.6867      0.00000
     16      12.5636      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1880      1.00000
      2      -8.2078      1.00000
      3      -6.8295      1.00000
      4      -4.9606      1.00000
      5      -2.4416      1.00000
      6       0.2372      1.00000
      7       3.4694     -0.03429
      8       6.0147     -0.00000
      9       6.7283     -0.00000
     10       7.2668     -0.00000
     11       7.9133     -0.00000
     12       8.9481      0.00000
     13       9.1587      0.00000
     14       9.6011      0.00000
     15       9.8009      0.00000
     16      10.2474      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1880      1.00000
      2      -8.2078      1.00000
      3      -6.8295      1.00000
      4      -4.9606      1.00000
      5      -2.4416      1.00000
      6       0.2372      1.00000
      7       3.4694     -0.03429
      8       6.0147     -0.00000
      9       6.7283     -0.00000
     10       7.2668     -0.00000
     11       7.9133     -0.00000
     12       8.9481      0.00000
     13       9.1587      0.00000
     14       9.6011      0.00000
     15       9.8009      0.00000
     16      10.2474      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1880      1.00000
      2      -8.2078      1.00000
      3      -6.8295      1.00000
      4      -4.9606      1.00000
      5      -2.4416      1.00000
      6       0.2372      1.00000
      7       3.4694     -0.03429
      8       6.0147     -0.00000
      9       6.7283     -0.00000
     10       7.2668     -0.00000
     11       7.9133     -0.00000
     12       8.9481      0.00000
     13       9.1587      0.00000
     14       9.6011      0.00000
     15       9.8009      0.00000
     16      10.2474      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1880      1.00000
      2      -8.2078      1.00000
      3      -6.8295      1.00000
      4      -4.9606      1.00000
      5      -2.4416      1.00000
      6       0.2372      1.00000
      7       3.4694     -0.03429
      8       6.0147     -0.00000
      9       6.7283     -0.00000
     10       7.2668     -0.00000
     11       7.9133     -0.00000
     12       8.9481      0.00000
     13       9.1587      0.00000
     14       9.6011      0.00000
     15       9.8009      0.00000
     16      10.2474      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1880      1.00000
      2      -8.2078      1.00000
      3      -6.8295      1.00000
      4      -4.9606      1.00000
      5      -2.4416      1.00000
      6       0.2372      1.00000
      7       3.4694     -0.03429
      8       6.0147     -0.00000
      9       6.7283     -0.00000
     10       7.2668     -0.00000
     11       7.9133     -0.00000
     12       8.9481      0.00000
     13       9.1587      0.00000
     14       9.6011      0.00000
     15       9.8009      0.00000
     16      10.2474      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1880      1.00000
      2      -8.2078      1.00000
      3      -6.8295      1.00000
      4      -4.9606      1.00000
      5      -2.4416      1.00000
      6       0.2372      1.00000
      7       3.4694     -0.03429
      8       6.0147     -0.00000
      9       6.7283     -0.00000
     10       7.2668     -0.00000
     11       7.9133     -0.00000
     12       8.9481      0.00000
     13       9.1587      0.00000
     14       9.6011      0.00000
     15       9.8009      0.00000
     16      10.2474      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6995      1.00000
      2      -6.7142      1.00000
      3      -5.3289      1.00000
      4      -3.4590      1.00000
      5      -0.9472      1.00000
      6       1.6225      1.00000
      7       3.1490      0.84429
      8       4.2160     -0.00000
      9       5.1620     -0.00000
     10       5.6052     -0.00000
     11       7.1570     -0.00000
     12       7.5088     -0.00000
     13       8.0486     -0.00000
     14       8.4768     -0.00000
     15       9.0314      0.00000
     16       9.6550      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6995      1.00000
      2      -6.7142      1.00000
      3      -5.3289      1.00000
      4      -3.4590      1.00000
      5      -0.9472      1.00000
      6       1.6225      1.00000
      7       3.1490      0.84429
      8       4.2160     -0.00000
      9       5.1620     -0.00000
     10       5.6052     -0.00000
     11       7.1570     -0.00000
     12       7.5088     -0.00000
     13       8.0486     -0.00000
     14       8.4768     -0.00000
     15       9.0314      0.00000
     16       9.6550      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6995      1.00000
      2      -6.7142      1.00000
      3      -5.3289      1.00000
      4      -3.4590      1.00000
      5      -0.9472      1.00000
      6       1.6225      1.00000
      7       3.1490      0.84429
      8       4.2160     -0.00000
      9       5.1620     -0.00000
     10       5.6052     -0.00000
     11       7.1570     -0.00000
     12       7.5088     -0.00000
     13       8.0486     -0.00000
     14       8.4768     -0.00000
     15       9.0314      0.00000
     16       9.6550      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6995      1.00000
      2      -6.7142      1.00000
      3      -5.3289      1.00000
      4      -3.4590      1.00000
      5      -0.9472      1.00000
      6       1.6225      1.00000
      7       3.1490      0.84429
      8       4.2160     -0.00000
      9       5.1620     -0.00000
     10       5.6052     -0.00000
     11       7.1570     -0.00000
     12       7.5088     -0.00000
     13       8.0486     -0.00000
     14       8.4768     -0.00000
     15       9.0314      0.00000
     16       9.6550      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6995      1.00000
      2      -6.7142      1.00000
      3      -5.3289      1.00000
      4      -3.4590      1.00000
      5      -0.9472      1.00000
      6       1.6225      1.00000
      7       3.1490      0.84429
      8       4.2160     -0.00000
      9       5.1620     -0.00000
     10       5.6052     -0.00000
     11       7.1570     -0.00000
     12       7.5088     -0.00000
     13       8.0486     -0.00000
     14       8.4768     -0.00000
     15       9.0314      0.00000
     16       9.6550      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6995      1.00000
      2      -6.7142      1.00000
      3      -5.3289      1.00000
      4      -3.4590      1.00000
      5      -0.9472      1.00000
      6       1.6225      1.00000
      7       3.1490      0.84429
      8       4.2160     -0.00000
      9       5.1620     -0.00000
     10       5.6052     -0.00000
     11       7.1570     -0.00000
     12       7.5088     -0.00000
     13       8.0486     -0.00000
     14       8.4768     -0.00000
     15       9.0314      0.00000
     16       9.6550      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.7095      1.00000
      2      -4.7180      1.00000
      3      -3.3308      1.00000
      4      -1.4983      1.00000
      5      -0.2905      1.00000
      6       0.4712      1.00000
      7       1.3406      1.00000
      8       2.4151      1.00000
      9       3.7938     -0.00033
     10       4.0887     -0.00000
     11       6.2657     -0.00000
     12       6.7388     -0.00000
     13       7.6947     -0.00000
     14       8.4555     -0.00000
     15       8.9458      0.00000
     16       9.4258      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.7095      1.00000
      2      -4.7180      1.00000
      3      -3.3308      1.00000
      4      -1.4983      1.00000
      5      -0.2905      1.00000
      6       0.4712      1.00000
      7       1.3406      1.00000
      8       2.4151      1.00000
      9       3.7938     -0.00033
     10       4.0887     -0.00000
     11       6.2657     -0.00000
     12       6.7388     -0.00000
     13       7.6947     -0.00000
     14       8.4555     -0.00000
     15       8.9460      0.00000
     16       9.5581      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.7095      1.00000
      2      -4.7180      1.00000
      3      -3.3308      1.00000
      4      -1.4983      1.00000
      5      -0.2905      1.00000
      6       0.4712      1.00000
      7       1.3406      1.00000
      8       2.4151      1.00000
      9       3.7938     -0.00033
     10       4.0887     -0.00000
     11       6.2657     -0.00000
     12       6.7388     -0.00000
     13       7.6947     -0.00000
     14       8.4555     -0.00000
     15       8.9458      0.00000
     16       9.4057      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.7095      1.00000
      2      -4.7180      1.00000
      3      -3.3308      1.00000
      4      -1.4983      1.00000
      5      -0.2905      1.00000
      6       0.4712      1.00000
      7       1.3406      1.00000
      8       2.4151      1.00000
      9       3.7938     -0.00033
     10       4.0887     -0.00000
     11       6.2657     -0.00000
     12       6.7388     -0.00000
     13       7.6947     -0.00000
     14       8.4555     -0.00000
     15       8.9458      0.00000
     16       9.4065      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.7095      1.00000
      2      -4.7180      1.00000
      3      -3.3308      1.00000
      4      -1.4983      1.00000
      5      -0.2905      1.00000
      6       0.4712      1.00000
      7       1.3406      1.00000
      8       2.4151      1.00000
      9       3.7938     -0.00033
     10       4.0887     -0.00000
     11       6.2657     -0.00000
     12       6.7388     -0.00000
     13       7.6947     -0.00000
     14       8.4555     -0.00000
     15       8.9458      0.00000
     16       9.4054      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.7095      1.00000
      2      -4.7180      1.00000
      3      -3.3308      1.00000
      4      -1.4983      1.00000
      5      -0.2905      1.00000
      6       0.4712      1.00000
      7       1.3406      1.00000
      8       2.4151      1.00000
      9       3.7938     -0.00033
     10       4.0887     -0.00000
     11       6.2657     -0.00000
     12       6.7388     -0.00000
     13       7.6947     -0.00000
     14       8.4555     -0.00000
     15       8.9458      0.00000
     16       9.4054      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.2321      1.00000
      2      -3.2064      1.00000
      3      -2.2349      1.00000
      4      -2.2337      1.00000
      5      -1.0907      1.00000
      6      -0.6954      1.00000
      7       0.8153      1.00000
      8       1.5801      1.00000
      9       3.6071     -0.01325
     10       3.7643     -0.00067
     11       5.8260     -0.00000
     12       6.2244     -0.00000
     13       7.3506     -0.00000
     14       8.1801     -0.00000
     15       9.0450      0.00000
     16       9.3171      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2321      1.00000
      2      -3.2064      1.00000
      3      -2.2349      1.00000
      4      -2.2337      1.00000
      5      -1.0907      1.00000
      6      -0.6954      1.00000
      7       0.8153      1.00000
      8       1.5801      1.00000
      9       3.6071     -0.01325
     10       3.7643     -0.00067
     11       5.8260     -0.00000
     12       6.2244     -0.00000
     13       7.3506     -0.00000
     14       8.1801     -0.00000
     15       9.0450      0.00000
     16       9.3156      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2321      1.00000
      2      -3.2064      1.00000
      3      -2.2349      1.00000
      4      -2.2337      1.00000
      5      -1.0907      1.00000
      6      -0.6954      1.00000
      7       0.8153      1.00000
      8       1.5801      1.00000
      9       3.6071     -0.01325
     10       3.7643     -0.00067
     11       5.8260     -0.00000
     12       6.2244     -0.00000
     13       7.3506     -0.00000
     14       8.1801     -0.00000
     15       9.0450      0.00000
     16       9.3162      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9475      1.00000
      2      -6.9634      1.00000
      3      -5.5791      1.00000
      4      -3.7087      1.00000
      5      -1.1898      1.00000
      6       1.4354      1.00000
      7       4.3416     -0.00000
      8       5.4321     -0.00000
      9       5.8390     -0.00000
     10       6.4809     -0.00000
     11       6.8001     -0.00000
     12       7.3066     -0.00000
     13       7.7850     -0.00000
     14       7.8994     -0.00000
     15       8.0150     -0.00000
     16       9.4051      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9475      1.00000
      2      -6.9634      1.00000
      3      -5.5791      1.00000
      4      -3.7087      1.00000
      5      -1.1898      1.00000
      6       1.4354      1.00000
      7       4.3416     -0.00000
      8       5.4321     -0.00000
      9       5.8390     -0.00000
     10       6.4809     -0.00000
     11       6.8001     -0.00000
     12       7.3066     -0.00000
     13       7.7850     -0.00000
     14       7.8994     -0.00000
     15       8.0150     -0.00000
     16       9.4072      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9475      1.00000
      2      -6.9634      1.00000
      3      -5.5791      1.00000
      4      -3.7087      1.00000
      5      -1.1898      1.00000
      6       1.4354      1.00000
      7       4.3416     -0.00000
      8       5.4321     -0.00000
      9       5.8390     -0.00000
     10       6.4809     -0.00000
     11       6.8001     -0.00000
     12       7.3066     -0.00000
     13       7.7850     -0.00000
     14       7.8994     -0.00000
     15       8.0150     -0.00000
     16       9.4054      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.2063      1.00000
      2      -5.2173      1.00000
      3      -3.8283      1.00000
      4      -1.9726      1.00000
      5       0.4536      1.00000
      6       1.8884      1.00000
      7       2.7688      1.00212
      8       3.5183     -0.03219
      9       4.4324     -0.00000
     10       4.5826     -0.00000
     11       5.4862     -0.00000
     12       6.0611     -0.00000
     13       6.6791     -0.00000
     14       7.1666     -0.00000
     15       8.4650     -0.00000
     16       8.8333      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.2063      1.00000
      2      -5.2173      1.00000
      3      -3.8283      1.00000
      4      -1.9726      1.00000
      5       0.4536      1.00000
      6       1.8884      1.00000
      7       2.7688      1.00212
      8       3.5183     -0.03219
      9       4.4324     -0.00000
     10       4.5826     -0.00000
     11       5.4862     -0.00000
     12       6.0611     -0.00000
     13       6.6791     -0.00000
     14       7.1666     -0.00000
     15       8.4650     -0.00000
     16       8.8332      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.2063      1.00000
      2      -5.2173      1.00000
      3      -3.8283      1.00000
      4      -1.9726      1.00000
      5       0.4536      1.00000
      6       1.8884      1.00000
      7       2.7688      1.00212
      8       3.5183     -0.03219
      9       4.4324     -0.00000
     10       4.5826     -0.00000
     11       5.4862     -0.00000
     12       6.0611     -0.00000
     13       6.6791     -0.00000
     14       7.1666     -0.00000
     15       8.4648     -0.00000
     16       8.8311      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.2063      1.00000
      2      -5.2173      1.00000
      3      -3.8283      1.00000
      4      -1.9726      1.00000
      5       0.4536      1.00000
      6       1.8884      1.00000
      7       2.7688      1.00212
      8       3.5183     -0.03219
      9       4.4324     -0.00000
     10       4.5826     -0.00000
     11       5.4862     -0.00000
     12       6.0611     -0.00000
     13       6.6791     -0.00000
     14       7.1666     -0.00000
     15       8.4647     -0.00000
     16       8.8314      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.2063      1.00000
      2      -5.2173      1.00000
      3      -3.8283      1.00000
      4      -1.9726      1.00000
      5       0.4536      1.00000
      6       1.8884      1.00000
      7       2.7688      1.00212
      8       3.5183     -0.03219
      9       4.4324     -0.00000
     10       4.5826     -0.00000
     11       5.4862     -0.00000
     12       6.0611     -0.00000
     13       6.6791     -0.00000
     14       7.1666     -0.00000
     15       8.4648     -0.00000
     16       8.8347      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.2063      1.00000
      2      -5.2173      1.00000
      3      -3.8283      1.00000
      4      -1.9726      1.00000
      5       0.4536      1.00000
      6       1.8884      1.00000
      7       2.7688      1.00212
      8       3.5183     -0.03219
      9       4.4324     -0.00000
     10       4.5826     -0.00000
     11       5.4862     -0.00000
     12       6.0611     -0.00000
     13       6.6791     -0.00000
     14       7.1666     -0.00000
     15       8.4683     -0.00000
     16       8.8381      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9614      1.00000
      2      -2.9730      1.00000
      3      -1.6051      1.00000
      4      -1.2308      1.00000
      5      -0.3497      1.00000
      6       0.1794      1.00000
      7       1.3028      1.00000
      8       2.8160      1.00525
      9       3.1770      0.75489
     10       4.0593     -0.00000
     11       4.8288     -0.00000
     12       5.6186     -0.00000
     13       5.8975     -0.00000
     14       6.7827     -0.00000
     15       7.9238     -0.00000
     16       8.2746     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9614      1.00000
      2      -2.9730      1.00000
      3      -1.6051      1.00000
      4      -1.2308      1.00000
      5      -0.3497      1.00000
      6       0.1794      1.00000
      7       1.3028      1.00000
      8       2.8160      1.00525
      9       3.1770      0.75489
     10       4.0593     -0.00000
     11       4.8288     -0.00000
     12       5.6186     -0.00000
     13       5.8975     -0.00000
     14       6.7827     -0.00000
     15       7.9238     -0.00000
     16       8.3103     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9614      1.00000
      2      -2.9730      1.00000
      3      -1.6051      1.00000
      4      -1.2308      1.00000
      5      -0.3497      1.00000
      6       0.1794      1.00000
      7       1.3028      1.00000
      8       2.8160      1.00525
      9       3.1770      0.75489
     10       4.0593     -0.00000
     11       4.8288     -0.00000
     12       5.6186     -0.00000
     13       5.8975     -0.00000
     14       6.7827     -0.00000
     15       7.9238     -0.00000
     16       8.3392     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9614      1.00000
      2      -2.9730      1.00000
      3      -1.6051      1.00000
      4      -1.2308      1.00000
      5      -0.3497      1.00000
      6       0.1794      1.00000
      7       1.3028      1.00000
      8       2.8160      1.00525
      9       3.1770      0.75489
     10       4.0593     -0.00000
     11       4.8288     -0.00000
     12       5.6186     -0.00000
     13       5.8975     -0.00000
     14       6.7827     -0.00000
     15       7.9238     -0.00000
     16       8.2856     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9614      1.00000
      2      -2.9730      1.00000
      3      -1.6051      1.00000
      4      -1.2308      1.00000
      5      -0.3497      1.00000
      6       0.1794      1.00000
      7       1.3028      1.00000
      8       2.8160      1.00525
      9       3.1770      0.75489
     10       4.0593     -0.00000
     11       4.8288     -0.00000
     12       5.6186     -0.00000
     13       5.8975     -0.00000
     14       6.7827     -0.00000
     15       7.9238     -0.00000
     16       8.2744     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9614      1.00000
      2      -2.9730      1.00000
      3      -1.6051      1.00000
      4      -1.2308      1.00000
      5      -0.3497      1.00000
      6       0.1794      1.00000
      7       1.3028      1.00000
      8       2.8160      1.00525
      9       3.1770      0.75489
     10       4.0593     -0.00000
     11       4.8288     -0.00000
     12       5.6186     -0.00000
     13       5.8975     -0.00000
     14       6.7827     -0.00000
     15       7.9238     -0.00000
     16       8.3583     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.2088      1.00000
      2      -3.2208      1.00000
      3      -1.8409      1.00000
      4      -0.0672      1.00000
      5       1.1852      1.00000
      6       1.1923      1.00000
      7       1.7596      1.00000
      8       2.1620      1.00000
      9       2.9217      1.02330
     10       3.4312     -0.01912
     11       4.2067     -0.00000
     12       5.3074     -0.00000
     13       5.3505     -0.00000
     14       6.0169     -0.00000
     15       7.8870     -0.00000
     16       7.9359     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.2088      1.00000
      2      -3.2208      1.00000
      3      -1.8409      1.00000
      4      -0.0672      1.00000
      5       1.1852      1.00000
      6       1.1923      1.00000
      7       1.7596      1.00000
      8       2.1620      1.00000
      9       2.9217      1.02330
     10       3.4312     -0.01912
     11       4.2067     -0.00000
     12       5.3074     -0.00000
     13       5.3505     -0.00000
     14       6.0169     -0.00000
     15       7.8868     -0.00000
     16       7.9358     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.2088      1.00000
      2      -3.2208      1.00000
      3      -1.8409      1.00000
      4      -0.0672      1.00000
      5       1.1852      1.00000
      6       1.1923      1.00000
      7       1.7596      1.00000
      8       2.1620      1.00000
      9       2.9217      1.02330
     10       3.4312     -0.01912
     11       4.2067     -0.00000
     12       5.3074     -0.00000
     13       5.3505     -0.00000
     14       6.0169     -0.00000
     15       7.8874     -0.00000
     16       7.9358     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.7309      1.00000
      2      -1.7020      1.00000
      3      -0.7730      1.00000
      4      -0.7322      1.00000
      5       0.3596      1.00000
      6       0.7280      1.00000
      7       0.9846      1.00000
      8       1.7649      1.00000
      9       2.3155      1.00000
     10       2.5785      1.00001
     11       3.9084     -0.00001
     12       5.2095     -0.00000
     13       5.4584     -0.00000
     14       5.6138     -0.00000
     15       7.3064     -0.00000
     16       7.6378     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7309      1.00000
      2      -1.7020      1.00000
      3      -0.7730      1.00000
      4      -0.7322      1.00000
      5       0.3596      1.00000
      6       0.7280      1.00000
      7       0.9846      1.00000
      8       1.7649      1.00000
      9       2.3155      1.00000
     10       2.5785      1.00001
     11       3.9084     -0.00001
     12       5.2095     -0.00000
     13       5.4584     -0.00000
     14       5.6138     -0.00000
     15       7.3064     -0.00000
     16       7.6493     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7309      1.00000
      2      -1.7020      1.00000
      3      -0.7730      1.00000
      4      -0.7322      1.00000
      5       0.3596      1.00000
      6       0.7280      1.00000
      7       0.9846      1.00000
      8       1.7649      1.00000
      9       2.3155      1.00000
     10       2.5785      1.00001
     11       3.9084     -0.00001
     12       5.2095     -0.00000
     13       5.4584     -0.00000
     14       5.6138     -0.00000
     15       7.3064     -0.00000
     16       7.6429     -0.00000
 Fermi energy:         3.2411402250

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9219      1.00000
      2      -9.9469      1.00000
      3      -8.5775      1.00000
      4      -6.7183      1.00000
      5      -4.2275      1.00000
      6      -1.5032      1.00000
      7       1.7973      1.00000
      8       4.6946     -0.00000
      9       5.3673     -0.00000
     10       7.9189     -0.00000
     11       8.0192     -0.00000
     12      11.8916      0.00000
     13      12.2196      0.00000
     14      16.0239      0.00000
     15      16.0309      0.00000
     16      16.0544      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6743      1.00000
      2      -9.6986      1.00000
      3      -8.3279      1.00000
      4      -6.4670      1.00000
      5      -3.9707      1.00000
      6      -1.2524      1.00000
      7       2.0515      1.00000
      8       4.9124     -0.00000
      9       5.5749     -0.00000
     10       8.1180     -0.00000
     11       8.2145     -0.00000
     12      12.0238      0.00000
     13      12.3124      0.00000
     14      12.8006      0.00000
     15      13.5961      0.00000
     16      14.1407      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6743      1.00000
      2      -9.6986      1.00000
      3      -8.3279      1.00000
      4      -6.4670      1.00000
      5      -3.9707      1.00000
      6      -1.2524      1.00000
      7       2.0515      1.00000
      8       4.9124     -0.00000
      9       5.5749     -0.00000
     10       8.1180     -0.00000
     11       8.2145     -0.00000
     12      12.0238      0.00000
     13      12.3124      0.00000
     14      12.8006      0.00000
     15      13.5961      0.00000
     16      14.1391      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6743      1.00000
      2      -9.6986      1.00000
      3      -8.3279      1.00000
      4      -6.4670      1.00000
      5      -3.9707      1.00000
      6      -1.2524      1.00000
      7       2.0515      1.00000
      8       4.9124     -0.00000
      9       5.5749     -0.00000
     10       8.1180     -0.00000
     11       8.2145     -0.00000
     12      12.0238      0.00000
     13      12.3124      0.00000
     14      12.8006      0.00000
     15      13.5961      0.00000
     16      14.1396      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9313      1.00000
      2      -8.9535      1.00000
      3      -7.5789      1.00000
      4      -5.7134      1.00000
      5      -3.2035      1.00000
      6      -0.5036      1.00000
      7       2.7859      1.00298
      8       5.5358     -0.00000
      9       6.1884     -0.00000
     10       8.3728     -0.00000
     11       8.7561      0.00000
     12       9.2688      0.00000
     13       9.7205      0.00000
     14      10.8044      0.00000
     15      12.2722      0.00000
     16      12.6225      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9313      1.00000
      2      -8.9535      1.00000
      3      -7.5789      1.00000
      4      -5.7134      1.00000
      5      -3.2035      1.00000
      6      -0.5036      1.00000
      7       2.7859      1.00298
      8       5.5358     -0.00000
      9       6.1884     -0.00000
     10       8.3728     -0.00000
     11       8.7561      0.00000
     12       9.2688      0.00000
     13       9.7205      0.00000
     14      10.8044      0.00000
     15      12.2716      0.00000
     16      12.6257      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9313      1.00000
      2      -8.9535      1.00000
      3      -7.5789      1.00000
      4      -5.7134      1.00000
      5      -3.2035      1.00000
      6      -0.5036      1.00000
      7       2.7859      1.00298
      8       5.5358     -0.00000
      9       6.1884     -0.00000
     10       8.3728     -0.00000
     11       8.7561      0.00000
     12       9.2688      0.00000
     13       9.7205      0.00000
     14      10.8044      0.00000
     15      12.2716      0.00000
     16      12.6256      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6922      1.00000
      2      -7.7103      1.00000
      3      -6.3295      1.00000
      4      -4.4590      1.00000
      5      -1.9378      1.00000
      6       0.7183      1.00000
      7       3.7729     -0.00055
      8       4.9968     -0.00000
      9       5.9647     -0.00000
     10       6.7282     -0.00000
     11       7.1830     -0.00000
     12       7.3371     -0.00000
     13       8.7949      0.00000
     14       9.7304      0.00000
     15       9.9794      0.00000
     16      10.8853      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6922      1.00000
      2      -7.7103      1.00000
      3      -6.3295      1.00000
      4      -4.4590      1.00000
      5      -1.9378      1.00000
      6       0.7183      1.00000
      7       3.7729     -0.00055
      8       4.9968     -0.00000
      9       5.9647     -0.00000
     10       6.7282     -0.00000
     11       7.1830     -0.00000
     12       7.3371     -0.00000
     13       8.7949      0.00000
     14       9.7304      0.00000
     15       9.9794      0.00000
     16      10.8853      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6922      1.00000
      2      -7.7103      1.00000
      3      -6.3295      1.00000
      4      -4.4590      1.00000
      5      -1.9378      1.00000
      6       0.7183      1.00000
      7       3.7729     -0.00055
      8       4.9968     -0.00000
      9       5.9647     -0.00000
     10       6.7282     -0.00000
     11       7.1830     -0.00000
     12       7.3371     -0.00000
     13       8.7949      0.00000
     14       9.7304      0.00000
     15       9.9794      0.00000
     16      10.8853      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9544      1.00000
      2      -5.9660      1.00000
      3      -4.5785      1.00000
      4      -2.7139      1.00000
      5      -0.2601      1.00000
      6       1.1596      1.00000
      7       2.0914      1.00000
      8       2.8656      1.01170
      9       3.7710     -0.00058
     10       5.4618     -0.00000
     11       5.7472     -0.00000
     12       7.7438     -0.00000
     13       8.2237     -0.00000
     14       8.6923     -0.00000
     15       9.9681      0.00000
     16      10.7366      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9544      1.00000
      2      -5.9660      1.00000
      3      -4.5785      1.00000
      4      -2.7139      1.00000
      5      -0.2601      1.00000
      6       1.1596      1.00000
      7       2.0914      1.00000
      8       2.8656      1.01170
      9       3.7710     -0.00058
     10       5.4618     -0.00000
     11       5.7472     -0.00000
     12       7.7438     -0.00000
     13       8.2237     -0.00000
     14       8.6923     -0.00000
     15       9.9681      0.00000
     16      10.8177      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9544      1.00000
      2      -5.9660      1.00000
      3      -4.5785      1.00000
      4      -2.7139      1.00000
      5      -0.2601      1.00000
      6       1.1596      1.00000
      7       2.0914      1.00000
      8       2.8656      1.01170
      9       3.7710     -0.00058
     10       5.4618     -0.00000
     11       5.7472     -0.00000
     12       7.7438     -0.00000
     13       8.2237     -0.00000
     14       8.6923     -0.00000
     15       9.9681      0.00000
     16      10.9190      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7142      1.00000
      2      -3.7209      1.00000
      3      -2.3472      1.00000
      4      -1.9840      1.00000
      5      -1.0826      1.00000
      6      -0.5378      1.00000
      7       0.5763      1.00000
      8       2.1911      1.00000
      9       2.5951      1.00002
     10       4.6680     -0.00000
     11       4.8942     -0.00000
     12       7.1656     -0.00000
     13       7.6744     -0.00000
     14       9.8134      0.00000
     15       9.9934      0.00000
     16      10.4936      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7142      1.00000
      2      -3.7209      1.00000
      3      -2.3472      1.00000
      4      -1.9840      1.00000
      5      -1.0826      1.00000
      6      -0.5378      1.00000
      7       0.5763      1.00000
      8       2.1911      1.00000
      9       2.5951      1.00002
     10       4.6680     -0.00000
     11       4.8942     -0.00000
     12       7.1656     -0.00000
     13       7.6744     -0.00000
     14       9.8134      0.00000
     15       9.9933      0.00000
     16      10.3194      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7142      1.00000
      2      -3.7209      1.00000
      3      -2.3472      1.00000
      4      -1.9840      1.00000
      5      -1.0826      1.00000
      6      -0.5378      1.00000
      7       0.5763      1.00000
      8       2.1911      1.00000
      9       2.5951      1.00002
     10       4.6680     -0.00000
     11       4.8942     -0.00000
     12       7.1656     -0.00000
     13       7.6744     -0.00000
     14       9.8134      0.00000
     15       9.9932      0.00000
     16      10.5034      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1790      1.00000
      2      -9.2019      1.00000
      3      -7.8287      1.00000
      4      -5.9645      1.00000
      5      -3.4588      1.00000
      6      -0.7523      1.00000
      7       2.5467      1.00001
      8       5.3371     -0.00000
      9       5.9868     -0.00000
     10       8.4955     -0.00000
     11       8.5661     -0.00000
     12      10.9450      0.00000
     13      10.9857      0.00000
     14      11.5261      0.00000
     15      11.6867      0.00000
     16      12.5530      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1790      1.00000
      2      -9.2019      1.00000
      3      -7.8287      1.00000
      4      -5.9645      1.00000
      5      -3.4588      1.00000
      6      -0.7523      1.00000
      7       2.5467      1.00001
      8       5.3371     -0.00000
      9       5.9868     -0.00000
     10       8.4955     -0.00000
     11       8.5661     -0.00000
     12      10.9450      0.00000
     13      10.9857      0.00000
     14      11.5261      0.00000
     15      11.6866      0.00000
     16      12.5642      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1790      1.00000
      2      -9.2019      1.00000
      3      -7.8287      1.00000
      4      -5.9645      1.00000
      5      -3.4588      1.00000
      6      -0.7523      1.00000
      7       2.5467      1.00001
      8       5.3371     -0.00000
      9       5.9868     -0.00000
     10       8.4955     -0.00000
     11       8.5661     -0.00000
     12      10.9450      0.00000
     13      10.9857      0.00000
     14      11.5261      0.00000
     15      11.6867      0.00000
     16      12.5383      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1880      1.00000
      2      -8.2078      1.00000
      3      -6.8295      1.00000
      4      -4.9606      1.00000
      5      -2.4416      1.00000
      6       0.2372      1.00000
      7       3.4694     -0.03429
      8       6.0147     -0.00000
      9       6.7283     -0.00000
     10       7.2668     -0.00000
     11       7.9133     -0.00000
     12       8.9481      0.00000
     13       9.1587      0.00000
     14       9.6011      0.00000
     15       9.8009      0.00000
     16      10.2475      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1880      1.00000
      2      -8.2078      1.00000
      3      -6.8295      1.00000
      4      -4.9606      1.00000
      5      -2.4416      1.00000
      6       0.2372      1.00000
      7       3.4694     -0.03429
      8       6.0147     -0.00000
      9       6.7283     -0.00000
     10       7.2668     -0.00000
     11       7.9133     -0.00000
     12       8.9481      0.00000
     13       9.1587      0.00000
     14       9.6011      0.00000
     15       9.8009      0.00000
     16      10.2475      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1880      1.00000
      2      -8.2078      1.00000
      3      -6.8295      1.00000
      4      -4.9606      1.00000
      5      -2.4416      1.00000
      6       0.2372      1.00000
      7       3.4694     -0.03429
      8       6.0147     -0.00000
      9       6.7283     -0.00000
     10       7.2668     -0.00000
     11       7.9133     -0.00000
     12       8.9481      0.00000
     13       9.1587      0.00000
     14       9.6011      0.00000
     15       9.8009      0.00000
     16      10.2474      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1880      1.00000
      2      -8.2078      1.00000
      3      -6.8295      1.00000
      4      -4.9606      1.00000
      5      -2.4416      1.00000
      6       0.2372      1.00000
      7       3.4694     -0.03429
      8       6.0147     -0.00000
      9       6.7283     -0.00000
     10       7.2668     -0.00000
     11       7.9133     -0.00000
     12       8.9481      0.00000
     13       9.1587      0.00000
     14       9.6011      0.00000
     15       9.8009      0.00000
     16      10.2474      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1880      1.00000
      2      -8.2078      1.00000
      3      -6.8295      1.00000
      4      -4.9606      1.00000
      5      -2.4416      1.00000
      6       0.2372      1.00000
      7       3.4694     -0.03429
      8       6.0147     -0.00000
      9       6.7283     -0.00000
     10       7.2668     -0.00000
     11       7.9133     -0.00000
     12       8.9481      0.00000
     13       9.1587      0.00000
     14       9.6011      0.00000
     15       9.8009      0.00000
     16      10.2474      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1880      1.00000
      2      -8.2078      1.00000
      3      -6.8295      1.00000
      4      -4.9606      1.00000
      5      -2.4416      1.00000
      6       0.2372      1.00000
      7       3.4694     -0.03429
      8       6.0147     -0.00000
      9       6.7283     -0.00000
     10       7.2668     -0.00000
     11       7.9133     -0.00000
     12       8.9481      0.00000
     13       9.1587      0.00000
     14       9.6011      0.00000
     15       9.8009      0.00000
     16      10.2474      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6995      1.00000
      2      -6.7142      1.00000
      3      -5.3289      1.00000
      4      -3.4590      1.00000
      5      -0.9472      1.00000
      6       1.6225      1.00000
      7       3.1490      0.84429
      8       4.2160     -0.00000
      9       5.1620     -0.00000
     10       5.6052     -0.00000
     11       7.1570     -0.00000
     12       7.5088     -0.00000
     13       8.0486     -0.00000
     14       8.4768     -0.00000
     15       9.0314      0.00000
     16       9.6550      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6995      1.00000
      2      -6.7142      1.00000
      3      -5.3289      1.00000
      4      -3.4590      1.00000
      5      -0.9472      1.00000
      6       1.6225      1.00000
      7       3.1490      0.84429
      8       4.2160     -0.00000
      9       5.1620     -0.00000
     10       5.6052     -0.00000
     11       7.1570     -0.00000
     12       7.5088     -0.00000
     13       8.0486     -0.00000
     14       8.4768     -0.00000
     15       9.0314      0.00000
     16       9.6551      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6995      1.00000
      2      -6.7142      1.00000
      3      -5.3289      1.00000
      4      -3.4590      1.00000
      5      -0.9472      1.00000
      6       1.6225      1.00000
      7       3.1490      0.84429
      8       4.2160     -0.00000
      9       5.1620     -0.00000
     10       5.6052     -0.00000
     11       7.1570     -0.00000
     12       7.5088     -0.00000
     13       8.0486     -0.00000
     14       8.4768     -0.00000
     15       9.0314      0.00000
     16       9.6550      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6995      1.00000
      2      -6.7142      1.00000
      3      -5.3289      1.00000
      4      -3.4590      1.00000
      5      -0.9472      1.00000
      6       1.6225      1.00000
      7       3.1490      0.84429
      8       4.2160     -0.00000
      9       5.1620     -0.00000
     10       5.6052     -0.00000
     11       7.1570     -0.00000
     12       7.5088     -0.00000
     13       8.0486     -0.00000
     14       8.4768     -0.00000
     15       9.0314      0.00000
     16       9.6550      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6995      1.00000
      2      -6.7142      1.00000
      3      -5.3289      1.00000
      4      -3.4590      1.00000
      5      -0.9472      1.00000
      6       1.6225      1.00000
      7       3.1490      0.84429
      8       4.2160     -0.00000
      9       5.1620     -0.00000
     10       5.6052     -0.00000
     11       7.1570     -0.00000
     12       7.5088     -0.00000
     13       8.0486     -0.00000
     14       8.4768     -0.00000
     15       9.0314      0.00000
     16       9.6550      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6995      1.00000
      2      -6.7142      1.00000
      3      -5.3289      1.00000
      4      -3.4590      1.00000
      5      -0.9472      1.00000
      6       1.6225      1.00000
      7       3.1490      0.84429
      8       4.2160     -0.00000
      9       5.1620     -0.00000
     10       5.6052     -0.00000
     11       7.1570     -0.00000
     12       7.5088     -0.00000
     13       8.0486     -0.00000
     14       8.4768     -0.00000
     15       9.0314      0.00000
     16       9.6550      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.7095      1.00000
      2      -4.7180      1.00000
      3      -3.3308      1.00000
      4      -1.4983      1.00000
      5      -0.2905      1.00000
      6       0.4712      1.00000
      7       1.3406      1.00000
      8       2.4151      1.00000
      9       3.7938     -0.00033
     10       4.0887     -0.00000
     11       6.2657     -0.00000
     12       6.7388     -0.00000
     13       7.6947     -0.00000
     14       8.4555     -0.00000
     15       8.9458      0.00000
     16       9.4058      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.7095      1.00000
      2      -4.7180      1.00000
      3      -3.3308      1.00000
      4      -1.4983      1.00000
      5      -0.2905      1.00000
      6       0.4712      1.00000
      7       1.3406      1.00000
      8       2.4151      1.00000
      9       3.7938     -0.00033
     10       4.0887     -0.00000
     11       6.2657     -0.00000
     12       6.7388     -0.00000
     13       7.6947     -0.00000
     14       8.4555     -0.00000
     15       8.9458      0.00000
     16       9.4589      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.7095      1.00000
      2      -4.7180      1.00000
      3      -3.3308      1.00000
      4      -1.4983      1.00000
      5      -0.2905      1.00000
      6       0.4712      1.00000
      7       1.3406      1.00000
      8       2.4151      1.00000
      9       3.7938     -0.00033
     10       4.0887     -0.00000
     11       6.2657     -0.00000
     12       6.7388     -0.00000
     13       7.6947     -0.00000
     14       8.4555     -0.00000
     15       8.9458      0.00000
     16       9.4054      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.7095      1.00000
      2      -4.7180      1.00000
      3      -3.3308      1.00000
      4      -1.4983      1.00000
      5      -0.2905      1.00000
      6       0.4712      1.00000
      7       1.3406      1.00000
      8       2.4151      1.00000
      9       3.7938     -0.00033
     10       4.0887     -0.00000
     11       6.2657     -0.00000
     12       6.7388     -0.00000
     13       7.6947     -0.00000
     14       8.4555     -0.00000
     15       8.9458      0.00000
     16       9.4054      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.7095      1.00000
      2      -4.7180      1.00000
      3      -3.3308      1.00000
      4      -1.4983      1.00000
      5      -0.2905      1.00000
      6       0.4712      1.00000
      7       1.3406      1.00000
      8       2.4151      1.00000
      9       3.7938     -0.00033
     10       4.0887     -0.00000
     11       6.2657     -0.00000
     12       6.7388     -0.00000
     13       7.6947     -0.00000
     14       8.4555     -0.00000
     15       8.9458      0.00000
     16       9.4060      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.7095      1.00000
      2      -4.7180      1.00000
      3      -3.3308      1.00000
      4      -1.4983      1.00000
      5      -0.2905      1.00000
      6       0.4712      1.00000
      7       1.3406      1.00000
      8       2.4151      1.00000
      9       3.7938     -0.00033
     10       4.0887     -0.00000
     11       6.2657     -0.00000
     12       6.7388     -0.00000
     13       7.6947     -0.00000
     14       8.4555     -0.00000
     15       8.9458      0.00000
     16       9.4126      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.2321      1.00000
      2      -3.2064      1.00000
      3      -2.2349      1.00000
      4      -2.2337      1.00000
      5      -1.0907      1.00000
      6      -0.6954      1.00000
      7       0.8153      1.00000
      8       1.5801      1.00000
      9       3.6071     -0.01325
     10       3.7643     -0.00067
     11       5.8260     -0.00000
     12       6.2244     -0.00000
     13       7.3506     -0.00000
     14       8.1801     -0.00000
     15       9.0450      0.00000
     16       9.3157      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2321      1.00000
      2      -3.2064      1.00000
      3      -2.2349      1.00000
      4      -2.2337      1.00000
      5      -1.0907      1.00000
      6      -0.6954      1.00000
      7       0.8153      1.00000
      8       1.5801      1.00000
      9       3.6071     -0.01325
     10       3.7643     -0.00067
     11       5.8260     -0.00000
     12       6.2244     -0.00000
     13       7.3506     -0.00000
     14       8.1801     -0.00000
     15       9.0450      0.00000
     16       9.3158      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2321      1.00000
      2      -3.2064      1.00000
      3      -2.2349      1.00000
      4      -2.2337      1.00000
      5      -1.0907      1.00000
      6      -0.6954      1.00000
      7       0.8153      1.00000
      8       1.5801      1.00000
      9       3.6071     -0.01325
     10       3.7643     -0.00067
     11       5.8260     -0.00000
     12       6.2244     -0.00000
     13       7.3506     -0.00000
     14       8.1801     -0.00000
     15       9.0450      0.00000
     16       9.3156      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9475      1.00000
      2      -6.9634      1.00000
      3      -5.5791      1.00000
      4      -3.7087      1.00000
      5      -1.1898      1.00000
      6       1.4354      1.00000
      7       4.3416     -0.00000
      8       5.4321     -0.00000
      9       5.8390     -0.00000
     10       6.4809     -0.00000
     11       6.8001     -0.00000
     12       7.3066     -0.00000
     13       7.7850     -0.00000
     14       7.8994     -0.00000
     15       8.0150     -0.00000
     16       9.4366      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9475      1.00000
      2      -6.9634      1.00000
      3      -5.5791      1.00000
      4      -3.7087      1.00000
      5      -1.1898      1.00000
      6       1.4354      1.00000
      7       4.3416     -0.00000
      8       5.4321     -0.00000
      9       5.8390     -0.00000
     10       6.4809     -0.00000
     11       6.8001     -0.00000
     12       7.3066     -0.00000
     13       7.7850     -0.00000
     14       7.8994     -0.00000
     15       8.0150     -0.00000
     16       9.4310      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9475      1.00000
      2      -6.9634      1.00000
      3      -5.5791      1.00000
      4      -3.7087      1.00000
      5      -1.1898      1.00000
      6       1.4354      1.00000
      7       4.3416     -0.00000
      8       5.4321     -0.00000
      9       5.8390     -0.00000
     10       6.4809     -0.00000
     11       6.8001     -0.00000
     12       7.3066     -0.00000
     13       7.7850     -0.00000
     14       7.8994     -0.00000
     15       8.0150     -0.00000
     16       9.4054      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.2063      1.00000
      2      -5.2173      1.00000
      3      -3.8283      1.00000
      4      -1.9726      1.00000
      5       0.4536      1.00000
      6       1.8884      1.00000
      7       2.7688      1.00212
      8       3.5183     -0.03219
      9       4.4324     -0.00000
     10       4.5826     -0.00000
     11       5.4862     -0.00000
     12       6.0611     -0.00000
     13       6.6791     -0.00000
     14       7.1666     -0.00000
     15       8.4648     -0.00000
     16       8.8317      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.2063      1.00000
      2      -5.2173      1.00000
      3      -3.8283      1.00000
      4      -1.9726      1.00000
      5       0.4536      1.00000
      6       1.8884      1.00000
      7       2.7688      1.00212
      8       3.5183     -0.03219
      9       4.4324     -0.00000
     10       4.5826     -0.00000
     11       5.4862     -0.00000
     12       6.0611     -0.00000
     13       6.6791     -0.00000
     14       7.1666     -0.00000
     15       8.4654     -0.00000
     16       8.8328      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.2063      1.00000
      2      -5.2173      1.00000
      3      -3.8283      1.00000
      4      -1.9726      1.00000
      5       0.4536      1.00000
      6       1.8884      1.00000
      7       2.7688      1.00212
      8       3.5183     -0.03219
      9       4.4324     -0.00000
     10       4.5826     -0.00000
     11       5.4862     -0.00000
     12       6.0611     -0.00000
     13       6.6791     -0.00000
     14       7.1666     -0.00000
     15       8.4655     -0.00000
     16       8.8345      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.2063      1.00000
      2      -5.2173      1.00000
      3      -3.8283      1.00000
      4      -1.9726      1.00000
      5       0.4536      1.00000
      6       1.8884      1.00000
      7       2.7688      1.00212
      8       3.5183     -0.03219
      9       4.4324     -0.00000
     10       4.5826     -0.00000
     11       5.4862     -0.00000
     12       6.0611     -0.00000
     13       6.6791     -0.00000
     14       7.1666     -0.00000
     15       8.4648     -0.00000
     16       8.8314      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.2063      1.00000
      2      -5.2173      1.00000
      3      -3.8283      1.00000
      4      -1.9726      1.00000
      5       0.4536      1.00000
      6       1.8884      1.00000
      7       2.7688      1.00212
      8       3.5183     -0.03219
      9       4.4324     -0.00000
     10       4.5826     -0.00000
     11       5.4862     -0.00000
     12       6.0611     -0.00000
     13       6.6791     -0.00000
     14       7.1666     -0.00000
     15       8.4648     -0.00000
     16       8.8518      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.2063      1.00000
      2      -5.2173      1.00000
      3      -3.8283      1.00000
      4      -1.9726      1.00000
      5       0.4536      1.00000
      6       1.8884      1.00000
      7       2.7688      1.00212
      8       3.5183     -0.03219
      9       4.4324     -0.00000
     10       4.5826     -0.00000
     11       5.4862     -0.00000
     12       6.0611     -0.00000
     13       6.6791     -0.00000
     14       7.1666     -0.00000
     15       8.4648     -0.00000
     16       8.8314      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9614      1.00000
      2      -2.9730      1.00000
      3      -1.6051      1.00000
      4      -1.2308      1.00000
      5      -0.3497      1.00000
      6       0.1794      1.00000
      7       1.3028      1.00000
      8       2.8160      1.00525
      9       3.1770      0.75489
     10       4.0593     -0.00000
     11       4.8288     -0.00000
     12       5.6186     -0.00000
     13       5.8975     -0.00000
     14       6.7827     -0.00000
     15       7.9238     -0.00000
     16       8.2776     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9614      1.00000
      2      -2.9730      1.00000
      3      -1.6051      1.00000
      4      -1.2308      1.00000
      5      -0.3497      1.00000
      6       0.1794      1.00000
      7       1.3028      1.00000
      8       2.8160      1.00525
      9       3.1770      0.75489
     10       4.0593     -0.00000
     11       4.8288     -0.00000
     12       5.6186     -0.00000
     13       5.8975     -0.00000
     14       6.7827     -0.00000
     15       7.9238     -0.00000
     16       8.2804     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9614      1.00000
      2      -2.9730      1.00000
      3      -1.6051      1.00000
      4      -1.2308      1.00000
      5      -0.3497      1.00000
      6       0.1794      1.00000
      7       1.3028      1.00000
      8       2.8160      1.00525
      9       3.1770      0.75489
     10       4.0593     -0.00000
     11       4.8288     -0.00000
     12       5.6186     -0.00000
     13       5.8975     -0.00000
     14       6.7827     -0.00000
     15       7.9238     -0.00000
     16       8.2743     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9614      1.00000
      2      -2.9730      1.00000
      3      -1.6051      1.00000
      4      -1.2308      1.00000
      5      -0.3497      1.00000
      6       0.1794      1.00000
      7       1.3028      1.00000
      8       2.8160      1.00525
      9       3.1770      0.75489
     10       4.0593     -0.00000
     11       4.8288     -0.00000
     12       5.6186     -0.00000
     13       5.8975     -0.00000
     14       6.7827     -0.00000
     15       7.9238     -0.00000
     16       8.3631     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9614      1.00000
      2      -2.9730      1.00000
      3      -1.6051      1.00000
      4      -1.2308      1.00000
      5      -0.3497      1.00000
      6       0.1794      1.00000
      7       1.3028      1.00000
      8       2.8160      1.00525
      9       3.1770      0.75489
     10       4.0593     -0.00000
     11       4.8288     -0.00000
     12       5.6186     -0.00000
     13       5.8975     -0.00000
     14       6.7827     -0.00000
     15       7.9238     -0.00000
     16       8.3121     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9614      1.00000
      2      -2.9730      1.00000
      3      -1.6051      1.00000
      4      -1.2308      1.00000
      5      -0.3497      1.00000
      6       0.1794      1.00000
      7       1.3028      1.00000
      8       2.8160      1.00525
      9       3.1770      0.75489
     10       4.0593     -0.00000
     11       4.8288     -0.00000
     12       5.6186     -0.00000
     13       5.8975     -0.00000
     14       6.7827     -0.00000
     15       7.9239     -0.00000
     16       8.2873     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.2088      1.00000
      2      -3.2208      1.00000
      3      -1.8409      1.00000
      4      -0.0672      1.00000
      5       1.1852      1.00000
      6       1.1923      1.00000
      7       1.7596      1.00000
      8       2.1620      1.00000
      9       2.9217      1.02330
     10       3.4312     -0.01912
     11       4.2067     -0.00000
     12       5.3074     -0.00000
     13       5.3505     -0.00000
     14       6.0169     -0.00000
     15       7.8872     -0.00000
     16       7.9360     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.2088      1.00000
      2      -3.2208      1.00000
      3      -1.8409      1.00000
      4      -0.0672      1.00000
      5       1.1852      1.00000
      6       1.1923      1.00000
      7       1.7596      1.00000
      8       2.1620      1.00000
      9       2.9217      1.02330
     10       3.4312     -0.01912
     11       4.2067     -0.00000
     12       5.3074     -0.00000
     13       5.3505     -0.00000
     14       6.0169     -0.00000
     15       7.8865     -0.00000
     16       7.9359     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.2088      1.00000
      2      -3.2208      1.00000
      3      -1.8409      1.00000
      4      -0.0672      1.00000
      5       1.1852      1.00000
      6       1.1923      1.00000
      7       1.7596      1.00000
      8       2.1620      1.00000
      9       2.9217      1.02330
     10       3.4312     -0.01912
     11       4.2067     -0.00000
     12       5.3074     -0.00000
     13       5.3505     -0.00000
     14       6.0169     -0.00000
     15       7.8871     -0.00000
     16       7.9358     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.7309      1.00000
      2      -1.7020      1.00000
      3      -0.7730      1.00000
      4      -0.7322      1.00000
      5       0.3596      1.00000
      6       0.7280      1.00000
      7       0.9846      1.00000
      8       1.7649      1.00000
      9       2.3155      1.00000
     10       2.5785      1.00001
     11       3.9084     -0.00001
     12       5.2095     -0.00000
     13       5.4584     -0.00000
     14       5.6138     -0.00000
     15       7.3064     -0.00000
     16       7.6441     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7309      1.00000
      2      -1.7020      1.00000
      3      -0.7730      1.00000
      4      -0.7322      1.00000
      5       0.3596      1.00000
      6       0.7280      1.00000
      7       0.9846      1.00000
      8       1.7649      1.00000
      9       2.3155      1.00000
     10       2.5785      1.00001
     11       3.9084     -0.00001
     12       5.2095     -0.00000
     13       5.4584     -0.00000
     14       5.6138     -0.00000
     15       7.3064     -0.00000
     16       7.6380     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7309      1.00000
      2      -1.7020      1.00000
      3      -0.7730      1.00000
      4      -0.7322      1.00000
      5       0.3596      1.00000
      6       0.7280      1.00000
      7       0.9846      1.00000
      8       1.7649      1.00000
      9       2.3155      1.00000
     10       2.5785      1.00001
     11       3.9084     -0.00001
     12       5.2095     -0.00000
     13       5.4584     -0.00000
     14       5.6138     -0.00000
     15       7.3064     -0.00000
     16       7.6390     -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
  8.063  13.765  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.765  23.490  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.063  13.765   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.765  23.490   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.253 -62.091   0.000  -0.083   0.000  -0.000  -0.022  -0.000
-62.091  33.163  -0.000   0.035  -0.000   0.000   0.013   0.000
  0.000  -0.000   2.115   0.000  -0.000  -0.328  -0.000   0.000
 -0.083   0.035   0.000   1.661   0.000  -0.000  -0.255  -0.000
  0.000  -0.000  -0.000   0.000   2.115   0.000  -0.000  -0.328
 -0.000   0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
 -0.022   0.013  -0.000  -0.255  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.328  -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      0.0011: real time      0.0011
    FORHF :  cpu time    200.2452: real time    200.9738
    FORNL :  cpu time      0.2607: real time      0.2625
    FORCOR:  cpu time      1.2530: real time      1.2560
    OFIELD:  cpu time      0.0002: real time      0.0002

 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
 -----------------------------------------------------------------------------------------------
   0.203E-05 0.421E-05 0.184E+03   0.506E-13 0.259E-13 -.183E+03   -.205E-05 -.466E-05 -.122E+01
   -.360E-05 -.305E-05 0.928E+02   0.389E-14 0.476E-14 -.929E+02   0.351E-05 0.314E-05 0.176E+00
   -.408E-05 0.222E-05 -.729E+00   -.152E-12 -.835E-13 0.705E+00   0.719E-05 -.152E-05 0.268E-01
   -.432E-06 0.123E-05 -.940E+02   0.143E-12 0.782E-13 0.939E+02   -.261E-06 -.112E-05 0.630E-01
   -.159E-05 0.241E-05 -.183E+03   -.406E-13 -.219E-13 0.182E+03   0.343E-05 -.171E-05 0.958E+00
 -----------------------------------------------------------------------------------------------
   -.907E-05 0.683E-05 -.329E-01   0.439E-14 0.346E-14 0.000E+00   0.118E-04 -.588E-05 0.263E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000000     -0.080950
      0.00000      0.00000      2.33311        -0.000001     -0.000000      0.080856
      1.42873      0.82488      4.62627         0.000001     -0.000000      0.007729
      2.85746      1.64976      6.92457        -0.000001      0.000000      0.000806
      0.00000      0.00000      9.30764         0.000001      0.000000     -0.008441
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000001     -0.029688


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88878179 eV

  energy  without entropy=      -13.89072182  energy(sigma->0) =      -13.88942846
 
 d Force =-0.2191394E-04[-0.244E-04,-0.194E-04]  d Energy =-0.3603136E-04 0.141E-04
 d Force = 0.2155013E+00[ 0.215E+00, 0.216E+00]  d Ewald  = 0.2155013E+00-0.199E-08


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


    POTLOK:  cpu time      1.2521: real time      1.2552


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.635E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  10.9761
 eigenvalue spectrum of G is 10.9761


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


    WAVPRE:  cpu time      0.0039: real time      0.0627
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0576: real time      0.0578
    POTLOK:  cpu time      1.2565: real time      1.2596
    EDDIAG:  cpu time    255.1355: real time    256.0945
    CHARGE:  cpu time      0.1357: real time      0.1363
 writing wavefunctions
     LOOP+:  cpu time   2500.9762: real time   2510.7899


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


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7979: real time      0.7996
    TRIAL :  cpu time    252.7800: real time    253.7440
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1360: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time    254.1788: real time    255.1918

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3809896E-02  (-0.1453789E-01)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0007822 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.71312856
  -Hartree energ DENC   =      -716.80255333
  -exchange      EXHF   =        33.38173500
  -V(xc)+E(xc)   XCENC  =       -83.51769776
  PAW double counting   =    101650.03354043  -101549.08318036
  entropy T*S    EENTRO =         0.00192715
  eigenvalues    EBANDS =       -35.19318288
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88496672 eV

  energy without entropy =      -13.88689387  energy(sigma->0) =      -13.88560910
  exchange ACFDT corr.  =        -0.00173628  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7987: real time      0.8003
    TRIAL :  cpu time    251.7813: real time    252.7325
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1358: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time    253.1760: real time    254.1309

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1609465E-02  (-0.1374635E-01)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0007799 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.71312856
  -Hartree energ DENC   =      -717.04334219
  -exchange      EXHF   =        33.38325597
  -V(xc)+E(xc)   XCENC  =       -83.51718848
  PAW double counting   =    101649.89398896  -101548.94374039
  entropy T*S    EENTRO =         0.00187374
  eigenvalues    EBANDS =       -34.95277110
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88335725 eV

  energy without entropy =      -13.88523099  energy(sigma->0) =      -13.88398183
  exchange ACFDT corr.  =        -0.00169373  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4568: real time      0.4583
    SETDIJ:  cpu time      0.7975: real time      0.7991
    TRIAL :  cpu time    252.1958: real time    253.1623
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1348: real time      0.1356
    --------------------------------------------
      LOOP:  cpu time    253.5877: real time    254.5579

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4673928E-02  (-0.3818208E-03)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0007751 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.71312856
  -Hartree energ DENC   =      -717.08669772
  -exchange      EXHF   =        33.38387127
  -V(xc)+E(xc)   XCENC  =       -83.51691420
  PAW double counting   =    101654.27532884  -101553.32501007
  entropy T*S    EENTRO =         0.00186608
  eigenvalues    EBANDS =       -34.91499586
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88803118 eV

  energy without entropy =      -13.88989726  energy(sigma->0) =      -13.88865321
  exchange ACFDT corr.  =        -0.00172047  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7976: real time      0.7992
    TRIAL :  cpu time    252.3743: real time    253.3428
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1355: real time      0.1362
    --------------------------------------------
      LOOP:  cpu time    253.7674: real time    254.7396

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3184030E-03  (-0.1798569E-02)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0007699 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.71312856
  -Hartree energ DENC   =      -717.10609237
  -exchange      EXHF   =        33.38431332
  -V(xc)+E(xc)   XCENC  =       -83.51673953
  PAW double counting   =    101656.71322171  -101555.76288309
  entropy T*S    EENTRO =         0.00188187
  eigenvalues    EBANDS =       -34.89654852
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88834959 eV

  energy without entropy =      -13.89023145  energy(sigma->0) =      -13.88897687
  exchange ACFDT corr.  =        -0.00172210  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4578: real time      0.4592
    SETDIJ:  cpu time      0.7976: real time      0.7992
    TRIAL :  cpu time    253.2353: real time    254.1858
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1354: real time      0.1361
    --------------------------------------------
      LOOP:  cpu time    254.6289: real time    255.5831

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2968059E-03  (-0.1997687E-02)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0007665 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.71312856
  -Hartree energ DENC   =      -717.11606616
  -exchange      EXHF   =        33.38447583
  -V(xc)+E(xc)   XCENC  =       -83.51668674
  PAW double counting   =    101657.41917742  -101556.46884665
  entropy T*S    EENTRO =         0.00186362
  eigenvalues    EBANDS =       -34.88650116
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88805278 eV

  energy without entropy =      -13.88991640  energy(sigma->0) =      -13.88867399
  exchange ACFDT corr.  =        -0.00171160  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4589
    SETDIJ:  cpu time      0.7983: real time      0.7999
    TRIAL :  cpu time    253.5134: real time    254.4773
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1354: real time      0.1361
    --------------------------------------------
      LOOP:  cpu time    254.9072: real time    255.8748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6393749E-03  (-0.1016166E-03)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0007638 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.71312856
  -Hartree energ DENC   =      -717.08189607
  -exchange      EXHF   =        33.38418215
  -V(xc)+E(xc)   XCENC  =       -83.51677579
  PAW double counting   =    101658.29817192  -101557.34777473
  entropy T*S    EENTRO =         0.00186816
  eigenvalues    EBANDS =       -34.92097607
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88869215 eV

  energy without entropy =      -13.89056032  energy(sigma->0) =      -13.88931487
  exchange ACFDT corr.  =        -0.00172157  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4616: real time      0.4631
    SETDIJ:  cpu time      0.8003: real time      0.8019
    TRIAL :  cpu time    253.2624: real time    254.2302
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1362: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time    254.6631: real time    255.6346

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8050519E-04  (-0.2117807E-03)
 number of electron      15.0000000 magnetization      -0.0000010
 augmentation part       -0.0007623 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.71312856
  -Hartree energ DENC   =      -717.07810159
  -exchange      EXHF   =        33.38399073
  -V(xc)+E(xc)   XCENC  =       -83.51684486
  PAW double counting   =    101657.86243858  -101556.91202774
  entropy T*S    EENTRO =         0.00187720
  eigenvalues    EBANDS =       -34.92460876
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88877266 eV

  energy without entropy =      -13.89064986  energy(sigma->0) =      -13.88939839
  exchange ACFDT corr.  =        -0.00171905  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4590
    SETDIJ:  cpu time      0.7977: real time      0.7993
    TRIAL :  cpu time    253.2774: real time    254.2399
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1352: real time      0.1359
    --------------------------------------------
      LOOP:  cpu time    254.6707: real time    255.6368

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5138730E-04  (-0.2874168E-03)
 number of electron      15.0000000 magnetization      -0.0000010
 augmentation part       -0.0007621 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.71312856
  -Hartree energ DENC   =      -717.07659420
  -exchange      EXHF   =        33.38389297
  -V(xc)+E(xc)   XCENC  =       -83.51688733
  PAW double counting   =    101656.80554344  -101555.85511627
  entropy T*S    EENTRO =         0.00186965
  eigenvalues    EBANDS =       -34.92594988
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88872127 eV

  energy without entropy =      -13.89059093  energy(sigma->0) =      -13.88934449
  exchange ACFDT corr.  =        -0.00171408  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4585
    SETDIJ:  cpu time      0.7970: real time      0.7988
    TRIAL :  cpu time    253.2568: real time    254.2164
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1361: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time    254.6498: real time    255.6132

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8672130E-04  (-0.2314590E-04)
 number of electron      15.0000000 magnetization      -0.0000011
 augmentation part       -0.0007620 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.71312856
  -Hartree energ DENC   =      -717.05677576
  -exchange      EXHF   =        33.38378489
  -V(xc)+E(xc)   XCENC  =       -83.51692525
  PAW double counting   =    101655.88247011  -101554.93201666
  entropy T*S    EENTRO =         0.00187024
  eigenvalues    EBANDS =       -34.94572779
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88880799 eV

  energy without entropy =      -13.89067823  energy(sigma->0) =      -13.88943141
  exchange ACFDT corr.  =        -0.00171847  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      0.7977: real time      0.7993
    TRIAL :  cpu time    253.9315: real time    254.9061
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1350: real time      0.1357
    --------------------------------------------
      LOOP:  cpu time    255.3244: real time    256.3027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1763483E-04  (-0.2625725E-04)
 number of electron      15.0000000 magnetization      -0.0000011
 augmentation part       -0.0007617 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.71312856
  -Hartree energ DENC   =      -717.05633342
  -exchange      EXHF   =        33.38381004
  -V(xc)+E(xc)   XCENC  =       -83.51692155
  PAW double counting   =    101655.09074402  -101554.14029527
  entropy T*S    EENTRO =         0.00187320
  eigenvalues    EBANDS =       -34.94621251
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88882563 eV

  energy without entropy =      -13.89069883  energy(sigma->0) =      -13.88945003
  exchange ACFDT corr.  =        -0.00171811  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4578: real time      0.4592
    SETDIJ:  cpu time      0.7979: real time      0.7995
    TRIAL :  cpu time    254.2054: real time    255.1760
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1348: real time      0.1355
    --------------------------------------------
      LOOP:  cpu time    255.5984: real time    256.5728

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6914257E-05  (-0.4139534E-04)
 number of electron      15.0000000 magnetization      -0.0000012
 augmentation part       -0.0007614 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.71312856
  -Hartree energ DENC   =      -717.06610393
  -exchange      EXHF   =        33.38388531
  -V(xc)+E(xc)   XCENC  =       -83.51690074
  PAW double counting   =    101654.76003926  -101553.80961830
  entropy T*S    EENTRO =         0.00187066
  eigenvalues    EBANDS =       -34.93650633
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88881871 eV

  energy without entropy =      -13.89068937  energy(sigma->0) =      -13.88944227
  exchange ACFDT corr.  =        -0.00171622  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7984: real time      0.8000
    TRIAL :  cpu time    253.7327: real time    254.6617
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1351: real time      0.1357
    --------------------------------------------
      LOOP:  cpu time    255.1261: real time    256.0588

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1239121E-04  (-0.4517333E-05)
 number of electron      15.0000000 magnetization      -0.0000012
 augmentation part       -0.0007607 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.71312856
  -Hartree energ DENC   =      -717.06894255
  -exchange      EXHF   =        33.38391668
  -V(xc)+E(xc)   XCENC  =       -83.51689002
  PAW double counting   =    101654.89488725  -101553.94447009
  entropy T*S    EENTRO =         0.00187077
  eigenvalues    EBANDS =       -34.93371584
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88883111 eV

  energy without entropy =      -13.89070187  energy(sigma->0) =      -13.88945470
  exchange ACFDT corr.  =        -0.00171744  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7989: real time      0.8006
    TRIAL :  cpu time    253.7008: real time    254.6212
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    254.4936: real time    255.4270
    CHARGE:  cpu time      0.1348: real time      0.1354
    --------------------------------------------
      LOOP:  cpu time    509.5881: real time    511.4456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3379162E-05  (-0.3574909E-05)
 number of electron      15.0000000 magnetization      -0.0000012
 augmentation part       -0.0007600 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.71312856
  -Hartree energ DENC   =      -717.07090971
  -exchange      EXHF   =        33.38394313
  -V(xc)+E(xc)   XCENC  =       -83.51688364
  PAW double counting   =    101655.19575033  -101554.24533036
  entropy T*S    EENTRO =         0.00187123
  eigenvalues    EBANDS =       -34.93178413
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88883448 eV

  energy without entropy =      -13.89070571  energy(sigma->0) =      -13.88945823
  exchange ACFDT corr.  =        -0.00171714  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0447


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8104       2 -69.7034       3 -69.7544       4 -69.7069       5 -69.8290
 
 
 
 E-fermi :   3.2410     XC(G=0):  -5.1066     alpha+bet : -8.9779

 Fermi energy:         3.2409781865

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9220      1.00000
      2      -9.9536      1.00000
      3      -8.5813      1.00000
      4      -6.7157      1.00000
      5      -4.2258      1.00000
      6      -1.5026      1.00000
      7       1.7990      1.00000
      8       4.6991     -0.00000
      9       5.3692     -0.00000
     10       7.9196     -0.00000
     11       8.0220     -0.00000
     12      11.8935      0.00000
     13      12.2207      0.00000
     14      16.0218      0.00000
     15      16.0269      0.00000
     16      16.0333      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6744      1.00000
      2      -9.7054      1.00000
      3      -8.3317      1.00000
      4      -6.4643      1.00000
      5      -3.9691      1.00000
      6      -1.2517      1.00000
      7       2.0532      1.00000
      8       4.9169     -0.00000
      9       5.5768     -0.00000
     10       8.1187     -0.00000
     11       8.2172     -0.00000
     12      12.0252      0.00000
     13      12.3138      0.00000
     14      12.8000      0.00000
     15      13.5910      0.00000
     16      14.1390      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6744      1.00000
      2      -9.7054      1.00000
      3      -8.3317      1.00000
      4      -6.4643      1.00000
      5      -3.9691      1.00000
      6      -1.2517      1.00000
      7       2.0532      1.00000
      8       4.9169     -0.00000
      9       5.5768     -0.00000
     10       8.1187     -0.00000
     11       8.2172     -0.00000
     12      12.0252      0.00000
     13      12.3138      0.00000
     14      12.8000      0.00000
     15      13.5910      0.00000
     16      14.1393      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6744      1.00000
      2      -9.7054      1.00000
      3      -8.3317      1.00000
      4      -6.4643      1.00000
      5      -3.9691      1.00000
      6      -1.2517      1.00000
      7       2.0532      1.00000
      8       4.9169     -0.00000
      9       5.5768     -0.00000
     10       8.1187     -0.00000
     11       8.2172     -0.00000
     12      12.0252      0.00000
     13      12.3138      0.00000
     14      12.8000      0.00000
     15      13.5910      0.00000
     16      14.1513      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9314      1.00000
      2      -8.9603      1.00000
      3      -7.5828      1.00000
      4      -5.7107      1.00000
      5      -3.2018      1.00000
      6      -0.5028      1.00000
      7       2.7875      1.00306
      8       5.5400     -0.00000
      9       6.1902     -0.00000
     10       8.3734     -0.00000
     11       8.7577      0.00000
     12       9.2691      0.00000
     13       9.7156      0.00000
     14      10.8006      0.00000
     15      12.2739      0.00000
     16      12.6270      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9314      1.00000
      2      -8.9603      1.00000
      3      -7.5828      1.00000
      4      -5.7107      1.00000
      5      -3.2018      1.00000
      6      -0.5028      1.00000
      7       2.7875      1.00306
      8       5.5400     -0.00000
      9       6.1902     -0.00000
     10       8.3734     -0.00000
     11       8.7577      0.00000
     12       9.2691      0.00000
     13       9.7156      0.00000
     14      10.8006      0.00000
     15      12.2764      0.00000
     16      12.6257      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9314      1.00000
      2      -8.9603      1.00000
      3      -7.5828      1.00000
      4      -5.7107      1.00000
      5      -3.2018      1.00000
      6      -0.5028      1.00000
      7       2.7875      1.00306
      8       5.5400     -0.00000
      9       6.1902     -0.00000
     10       8.3734     -0.00000
     11       8.7577      0.00000
     12       9.2691      0.00000
     13       9.7156      0.00000
     14      10.8006      0.00000
     15      12.2738      0.00000
     16      12.6272      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6924      1.00000
      2      -7.7172      1.00000
      3      -6.3334      1.00000
      4      -4.4563      1.00000
      5      -1.9361      1.00000
      6       0.7190      1.00000
      7       3.7741     -0.00054
      8       4.9967     -0.00000
      9       5.9583     -0.00000
     10       6.7315     -0.00000
     11       7.1828     -0.00000
     12       7.3365     -0.00000
     13       8.7973      0.00000
     14       9.7314      0.00000
     15       9.9816      0.00000
     16      10.8868      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6924      1.00000
      2      -7.7172      1.00000
      3      -6.3334      1.00000
      4      -4.4563      1.00000
      5      -1.9361      1.00000
      6       0.7190      1.00000
      7       3.7741     -0.00054
      8       4.9967     -0.00000
      9       5.9583     -0.00000
     10       6.7315     -0.00000
     11       7.1828     -0.00000
     12       7.3365     -0.00000
     13       8.7973      0.00000
     14       9.7314      0.00000
     15       9.9816      0.00000
     16      10.8865      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6924      1.00000
      2      -7.7172      1.00000
      3      -6.3334      1.00000
      4      -4.4563      1.00000
      5      -1.9361      1.00000
      6       0.7190      1.00000
      7       3.7741     -0.00054
      8       4.9967     -0.00000
      9       5.9583     -0.00000
     10       6.7315     -0.00000
     11       7.1828     -0.00000
     12       7.3365     -0.00000
     13       8.7973      0.00000
     14       9.7314      0.00000
     15       9.9816      0.00000
     16      10.8865      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9545      1.00000
      2      -5.9730      1.00000
      3      -4.5825      1.00000
      4      -2.7112      1.00000
      5      -0.2587      1.00000
      6       1.1591      1.00000
      7       2.0876      1.00000
      8       2.8634      1.01125
      9       3.7674     -0.00064
     10       5.4641     -0.00000
     11       5.7494     -0.00000
     12       7.7456     -0.00000
     13       8.2275     -0.00000
     14       8.6941     -0.00000
     15       9.9687      0.00000
     16      10.7272      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9545      1.00000
      2      -5.9730      1.00000
      3      -4.5825      1.00000
      4      -2.7112      1.00000
      5      -0.2587      1.00000
      6       1.1591      1.00000
      7       2.0876      1.00000
      8       2.8634      1.01125
      9       3.7674     -0.00064
     10       5.4641     -0.00000
     11       5.7494     -0.00000
     12       7.7456     -0.00000
     13       8.2275     -0.00000
     14       8.6941     -0.00000
     15       9.9687      0.00000
     16      10.8774      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9545      1.00000
      2      -5.9730      1.00000
      3      -4.5825      1.00000
      4      -2.7112      1.00000
      5      -0.2587      1.00000
      6       1.1591      1.00000
      7       2.0876      1.00000
      8       2.8634      1.01125
      9       3.7674     -0.00064
     10       5.4641     -0.00000
     11       5.7494     -0.00000
     12       7.7456     -0.00000
     13       8.2275     -0.00000
     14       8.6941     -0.00000
     15       9.9687      0.00000
     16      10.7286      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7143      1.00000
      2      -3.7280      1.00000
      3      -2.3514      1.00000
      4      -1.9841      1.00000
      5      -1.0885      1.00000
      6      -0.5378      1.00000
      7       0.5738      1.00000
      8       2.1928      1.00000
      9       2.5977      1.00003
     10       4.6680     -0.00000
     11       4.8967     -0.00000
     12       7.1666     -0.00000
     13       7.6760     -0.00000
     14       9.8164      0.00000
     15       9.9947      0.00000
     16      10.4926      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7143      1.00000
      2      -3.7280      1.00000
      3      -2.3514      1.00000
      4      -1.9841      1.00000
      5      -1.0885      1.00000
      6      -0.5378      1.00000
      7       0.5738      1.00000
      8       2.1928      1.00000
      9       2.5977      1.00003
     10       4.6680     -0.00000
     11       4.8967     -0.00000
     12       7.1666     -0.00000
     13       7.6760     -0.00000
     14       9.8164      0.00000
     15       9.9947      0.00000
     16      10.5197      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7143      1.00000
      2      -3.7280      1.00000
      3      -2.3514      1.00000
      4      -1.9841      1.00000
      5      -1.0885      1.00000
      6      -0.5378      1.00000
      7       0.5738      1.00000
      8       2.1928      1.00000
      9       2.5977      1.00003
     10       4.6680     -0.00000
     11       4.8967     -0.00000
     12       7.1666     -0.00000
     13       7.6760     -0.00000
     14       9.8164      0.00000
     15       9.9946      0.00000
     16      10.5169      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1791      1.00000
      2      -9.2087      1.00000
      3      -7.8325      1.00000
      4      -5.9619      1.00000
      5      -3.4571      1.00000
      6      -0.7516      1.00000
      7       2.5484      1.00001
      8       5.3415     -0.00000
      9       5.9886     -0.00000
     10       8.4961     -0.00000
     11       8.5686     -0.00000
     12      10.9462      0.00000
     13      10.9858      0.00000
     14      11.5204      0.00000
     15      11.6797      0.00000
     16      12.5786      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1791      1.00000
      2      -9.2087      1.00000
      3      -7.8325      1.00000
      4      -5.9619      1.00000
      5      -3.4571      1.00000
      6      -0.7516      1.00000
      7       2.5484      1.00001
      8       5.3415     -0.00000
      9       5.9886     -0.00000
     10       8.4961     -0.00000
     11       8.5686     -0.00000
     12      10.9462      0.00000
     13      10.9858      0.00000
     14      11.5204      0.00000
     15      11.6797      0.00000
     16      12.5382      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1791      1.00000
      2      -9.2087      1.00000
      3      -7.8325      1.00000
      4      -5.9619      1.00000
      5      -3.4571      1.00000
      6      -0.7516      1.00000
      7       2.5484      1.00001
      8       5.3415     -0.00000
      9       5.9886     -0.00000
     10       8.4961     -0.00000
     11       8.5686     -0.00000
     12      10.9462      0.00000
     13      10.9858      0.00000
     14      11.5204      0.00000
     15      11.6797      0.00000
     16      12.5596      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1881      1.00000
      2      -8.2147      1.00000
      3      -6.8333      1.00000
      4      -4.9579      1.00000
      5      -2.4399      1.00000
      6       0.2379      1.00000
      7       3.4710     -0.03449
      8       6.0176     -0.00000
      9       6.7301     -0.00000
     10       7.2681     -0.00000
     11       7.9068     -0.00000
     12       8.9483      0.00000
     13       9.1556      0.00000
     14       9.6026      0.00000
     15       9.8011      0.00000
     16      10.2431      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1881      1.00000
      2      -8.2147      1.00000
      3      -6.8333      1.00000
      4      -4.9579      1.00000
      5      -2.4399      1.00000
      6       0.2379      1.00000
      7       3.4710     -0.03449
      8       6.0176     -0.00000
      9       6.7301     -0.00000
     10       7.2681     -0.00000
     11       7.9068     -0.00000
     12       8.9483      0.00000
     13       9.1556      0.00000
     14       9.6026      0.00000
     15       9.8011      0.00000
     16      10.2431      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1881      1.00000
      2      -8.2147      1.00000
      3      -6.8333      1.00000
      4      -4.9579      1.00000
      5      -2.4399      1.00000
      6       0.2379      1.00000
      7       3.4710     -0.03449
      8       6.0176     -0.00000
      9       6.7301     -0.00000
     10       7.2681     -0.00000
     11       7.9068     -0.00000
     12       8.9483      0.00000
     13       9.1556      0.00000
     14       9.6026      0.00000
     15       9.8011      0.00000
     16      10.2431      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1881      1.00000
      2      -8.2147      1.00000
      3      -6.8333      1.00000
      4      -4.9579      1.00000
      5      -2.4399      1.00000
      6       0.2379      1.00000
      7       3.4710     -0.03449
      8       6.0176     -0.00000
      9       6.7301     -0.00000
     10       7.2681     -0.00000
     11       7.9068     -0.00000
     12       8.9483      0.00000
     13       9.1556      0.00000
     14       9.6026      0.00000
     15       9.8011      0.00000
     16      10.2431      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1881      1.00000
      2      -8.2147      1.00000
      3      -6.8333      1.00000
      4      -4.9579      1.00000
      5      -2.4399      1.00000
      6       0.2379      1.00000
      7       3.4710     -0.03449
      8       6.0176     -0.00000
      9       6.7301     -0.00000
     10       7.2681     -0.00000
     11       7.9068     -0.00000
     12       8.9483      0.00000
     13       9.1556      0.00000
     14       9.6026      0.00000
     15       9.8011      0.00000
     16      10.2431      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1881      1.00000
      2      -8.2147      1.00000
      3      -6.8333      1.00000
      4      -4.9579      1.00000
      5      -2.4399      1.00000
      6       0.2379      1.00000
      7       3.4710     -0.03449
      8       6.0176     -0.00000
      9       6.7301     -0.00000
     10       7.2681     -0.00000
     11       7.9068     -0.00000
     12       8.9483      0.00000
     13       9.1556      0.00000
     14       9.6026      0.00000
     15       9.8011      0.00000
     16      10.2431      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6995      1.00000
      2      -6.7211      1.00000
      3      -5.3329      1.00000
      4      -3.4563      1.00000
      5      -0.9455      1.00000
      6       1.6231      1.00000
      7       3.1489      0.84796
      8       4.2101     -0.00000
      9       5.1619     -0.00000
     10       5.6022     -0.00000
     11       7.1600     -0.00000
     12       7.5110     -0.00000
     13       8.0505     -0.00000
     14       8.4778     -0.00000
     15       9.0275      0.00000
     16       9.6540      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6995      1.00000
      2      -6.7211      1.00000
      3      -5.3329      1.00000
      4      -3.4563      1.00000
      5      -0.9455      1.00000
      6       1.6231      1.00000
      7       3.1489      0.84796
      8       4.2101     -0.00000
      9       5.1619     -0.00000
     10       5.6022     -0.00000
     11       7.1600     -0.00000
     12       7.5110     -0.00000
     13       8.0505     -0.00000
     14       8.4778     -0.00000
     15       9.0275      0.00000
     16       9.6540      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6995      1.00000
      2      -6.7211      1.00000
      3      -5.3329      1.00000
      4      -3.4563      1.00000
      5      -0.9455      1.00000
      6       1.6231      1.00000
      7       3.1489      0.84796
      8       4.2101     -0.00000
      9       5.1619     -0.00000
     10       5.6022     -0.00000
     11       7.1600     -0.00000
     12       7.5110     -0.00000
     13       8.0505     -0.00000
     14       8.4778     -0.00000
     15       9.0275      0.00000
     16       9.6540      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6995      1.00000
      2      -6.7211      1.00000
      3      -5.3329      1.00000
      4      -3.4563      1.00000
      5      -0.9455      1.00000
      6       1.6231      1.00000
      7       3.1489      0.84796
      8       4.2101     -0.00000
      9       5.1619     -0.00000
     10       5.6022     -0.00000
     11       7.1600     -0.00000
     12       7.5110     -0.00000
     13       8.0505     -0.00000
     14       8.4778     -0.00000
     15       9.0275      0.00000
     16       9.6540      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6995      1.00000
      2      -6.7211      1.00000
      3      -5.3329      1.00000
      4      -3.4563      1.00000
      5      -0.9455      1.00000
      6       1.6231      1.00000
      7       3.1489      0.84796
      8       4.2101     -0.00000
      9       5.1619     -0.00000
     10       5.6022     -0.00000
     11       7.1600     -0.00000
     12       7.5110     -0.00000
     13       8.0505     -0.00000
     14       8.4778     -0.00000
     15       9.0275      0.00000
     16       9.6540      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6995      1.00000
      2      -6.7211      1.00000
      3      -5.3329      1.00000
      4      -3.4563      1.00000
      5      -0.9455      1.00000
      6       1.6231      1.00000
      7       3.1489      0.84796
      8       4.2101     -0.00000
      9       5.1619     -0.00000
     10       5.6022     -0.00000
     11       7.1600     -0.00000
     12       7.5110     -0.00000
     13       8.0505     -0.00000
     14       8.4778     -0.00000
     15       9.0275      0.00000
     16       9.6540      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.7096      1.00000
      2      -4.7251      1.00000
      3      -3.3349      1.00000
      4      -1.4958      1.00000
      5      -0.2903      1.00000
      6       0.4663      1.00000
      7       1.3389      1.00000
      8       2.4120      1.00000
      9       3.7944     -0.00033
     10       4.0915     -0.00000
     11       6.2674     -0.00000
     12       6.7398     -0.00000
     13       7.6943     -0.00000
     14       8.4540     -0.00000
     15       8.9428      0.00000
     16       9.4201      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.7096      1.00000
      2      -4.7251      1.00000
      3      -3.3349      1.00000
      4      -1.4958      1.00000
      5      -0.2903      1.00000
      6       0.4663      1.00000
      7       1.3389      1.00000
      8       2.4120      1.00000
      9       3.7944     -0.00033
     10       4.0915     -0.00000
     11       6.2674     -0.00000
     12       6.7398     -0.00000
     13       7.6943     -0.00000
     14       8.4540     -0.00000
     15       8.9428      0.00000
     16       9.5087      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.7096      1.00000
      2      -4.7251      1.00000
      3      -3.3349      1.00000
      4      -1.4958      1.00000
      5      -0.2903      1.00000
      6       0.4663      1.00000
      7       1.3389      1.00000
      8       2.4120      1.00000
      9       3.7944     -0.00033
     10       4.0915     -0.00000
     11       6.2674     -0.00000
     12       6.7398     -0.00000
     13       7.6943     -0.00000
     14       8.4540     -0.00000
     15       8.9428      0.00000
     16       9.4087      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.7096      1.00000
      2      -4.7251      1.00000
      3      -3.3349      1.00000
      4      -1.4958      1.00000
      5      -0.2903      1.00000
      6       0.4663      1.00000
      7       1.3389      1.00000
      8       2.4120      1.00000
      9       3.7944     -0.00033
     10       4.0915     -0.00000
     11       6.2674     -0.00000
     12       6.7398     -0.00000
     13       7.6943     -0.00000
     14       8.4540     -0.00000
     15       8.9428      0.00000
     16       9.4091      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.7096      1.00000
      2      -4.7251      1.00000
      3      -3.3349      1.00000
      4      -1.4958      1.00000
      5      -0.2903      1.00000
      6       0.4663      1.00000
      7       1.3389      1.00000
      8       2.4120      1.00000
      9       3.7944     -0.00033
     10       4.0915     -0.00000
     11       6.2674     -0.00000
     12       6.7398     -0.00000
     13       7.6943     -0.00000
     14       8.4540     -0.00000
     15       8.9428      0.00000
     16       9.4085      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.7096      1.00000
      2      -4.7251      1.00000
      3      -3.3349      1.00000
      4      -1.4958      1.00000
      5      -0.2903      1.00000
      6       0.4663      1.00000
      7       1.3389      1.00000
      8       2.4120      1.00000
      9       3.7944     -0.00033
     10       4.0915     -0.00000
     11       6.2674     -0.00000
     12       6.7398     -0.00000
     13       7.6943     -0.00000
     14       8.4540     -0.00000
     15       8.9428      0.00000
     16       9.4086      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.2323      1.00000
      2      -3.2062      1.00000
      3      -2.2427      1.00000
      4      -2.2402      1.00000
      5      -1.0954      1.00000
      6      -0.6989      1.00000
      7       0.8176      1.00000
      8       1.5830      1.00000
      9       3.6089     -0.01299
     10       3.7659     -0.00066
     11       5.8269     -0.00000
     12       6.2250     -0.00000
     13       7.3506     -0.00000
     14       8.1764     -0.00000
     15       9.0450      0.00000
     16       9.3158      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2323      1.00000
      2      -3.2062      1.00000
      3      -2.2427      1.00000
      4      -2.2402      1.00000
      5      -1.0954      1.00000
      6      -0.6989      1.00000
      7       0.8176      1.00000
      8       1.5830      1.00000
      9       3.6089     -0.01299
     10       3.7659     -0.00066
     11       5.8269     -0.00000
     12       6.2250     -0.00000
     13       7.3506     -0.00000
     14       8.1764     -0.00000
     15       9.0450      0.00000
     16       9.3147      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2323      1.00000
      2      -3.2062      1.00000
      3      -2.2427      1.00000
      4      -2.2402      1.00000
      5      -1.0954      1.00000
      6      -0.6989      1.00000
      7       0.8176      1.00000
      8       1.5830      1.00000
      9       3.6089     -0.01299
     10       3.7659     -0.00066
     11       5.8269     -0.00000
     12       6.2250     -0.00000
     13       7.3506     -0.00000
     14       8.1764     -0.00000
     15       9.0450      0.00000
     16       9.3151      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9476      1.00000
      2      -6.9703      1.00000
      3      -5.5831      1.00000
      4      -3.7060      1.00000
      5      -1.1881      1.00000
      6       1.4361      1.00000
      7       4.3427     -0.00000
      8       5.4320     -0.00000
      9       5.8381     -0.00000
     10       6.4750     -0.00000
     11       6.7938     -0.00000
     12       7.3067     -0.00000
     13       7.7847     -0.00000
     14       7.9011     -0.00000
     15       8.0125     -0.00000
     16       9.4069      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9476      1.00000
      2      -6.9703      1.00000
      3      -5.5831      1.00000
      4      -3.7060      1.00000
      5      -1.1881      1.00000
      6       1.4361      1.00000
      7       4.3427     -0.00000
      8       5.4320     -0.00000
      9       5.8381     -0.00000
     10       6.4750     -0.00000
     11       6.7938     -0.00000
     12       7.3067     -0.00000
     13       7.7847     -0.00000
     14       7.9011     -0.00000
     15       8.0125     -0.00000
     16       9.4080      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9476      1.00000
      2      -6.9703      1.00000
      3      -5.5831      1.00000
      4      -3.7060      1.00000
      5      -1.1881      1.00000
      6       1.4361      1.00000
      7       4.3427     -0.00000
      8       5.4320     -0.00000
      9       5.8381     -0.00000
     10       6.4750     -0.00000
     11       6.7938     -0.00000
     12       7.3067     -0.00000
     13       7.7847     -0.00000
     14       7.9011     -0.00000
     15       8.0125     -0.00000
     16       9.4071      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.2064      1.00000
      2      -5.2243      1.00000
      3      -3.8323      1.00000
      4      -1.9700      1.00000
      5       0.4551      1.00000
      6       1.8879      1.00000
      7       2.7653      1.00195
      8       3.5157     -0.03273
      9       4.4291     -0.00000
     10       4.5821     -0.00000
     11       5.4811     -0.00000
     12       6.0616     -0.00000
     13       6.6792     -0.00000
     14       7.1656     -0.00000
     15       8.4675     -0.00000
     16       8.8348      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.2064      1.00000
      2      -5.2243      1.00000
      3      -3.8323      1.00000
      4      -1.9700      1.00000
      5       0.4551      1.00000
      6       1.8879      1.00000
      7       2.7653      1.00195
      8       3.5157     -0.03273
      9       4.4291     -0.00000
     10       4.5821     -0.00000
     11       5.4811     -0.00000
     12       6.0616     -0.00000
     13       6.6792     -0.00000
     14       7.1656     -0.00000
     15       8.4674     -0.00000
     16       8.8347      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.2064      1.00000
      2      -5.2243      1.00000
      3      -3.8323      1.00000
      4      -1.9700      1.00000
      5       0.4551      1.00000
      6       1.8879      1.00000
      7       2.7653      1.00195
      8       3.5157     -0.03273
      9       4.4291     -0.00000
     10       4.5821     -0.00000
     11       5.4811     -0.00000
     12       6.0616     -0.00000
     13       6.6792     -0.00000
     14       7.1656     -0.00000
     15       8.4674     -0.00000
     16       8.8334      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.2064      1.00000
      2      -5.2243      1.00000
      3      -3.8323      1.00000
      4      -1.9700      1.00000
      5       0.4551      1.00000
      6       1.8879      1.00000
      7       2.7653      1.00195
      8       3.5157     -0.03273
      9       4.4291     -0.00000
     10       4.5821     -0.00000
     11       5.4811     -0.00000
     12       6.0616     -0.00000
     13       6.6792     -0.00000
     14       7.1656     -0.00000
     15       8.4673     -0.00000
     16       8.8337      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.2064      1.00000
      2      -5.2243      1.00000
      3      -3.8323      1.00000
      4      -1.9700      1.00000
      5       0.4551      1.00000
      6       1.8879      1.00000
      7       2.7653      1.00195
      8       3.5157     -0.03273
      9       4.4291     -0.00000
     10       4.5821     -0.00000
     11       5.4811     -0.00000
     12       6.0616     -0.00000
     13       6.6792     -0.00000
     14       7.1656     -0.00000
     15       8.4674     -0.00000
     16       8.8358      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.2064      1.00000
      2      -5.2243      1.00000
      3      -3.8323      1.00000
      4      -1.9700      1.00000
      5       0.4551      1.00000
      6       1.8879      1.00000
      7       2.7653      1.00195
      8       3.5157     -0.03273
      9       4.4291     -0.00000
     10       4.5821     -0.00000
     11       5.4811     -0.00000
     12       6.0616     -0.00000
     13       6.6792     -0.00000
     14       7.1656     -0.00000
     15       8.4694     -0.00000
     16       8.8374      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9615      1.00000
      2      -2.9802      1.00000
      3      -1.6093      1.00000
      4      -1.2309      1.00000
      5      -0.3555      1.00000
      6       0.1792      1.00000
      7       1.3003      1.00000
      8       2.8174      1.00535
      9       3.1788      0.75065
     10       4.0596     -0.00000
     11       4.8251     -0.00000
     12       5.6195     -0.00000
     13       5.8956     -0.00000
     14       6.7802     -0.00000
     15       7.9248     -0.00000
     16       8.2765     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9615      1.00000
      2      -2.9802      1.00000
      3      -1.6093      1.00000
      4      -1.2309      1.00000
      5      -0.3555      1.00000
      6       0.1792      1.00000
      7       1.3003      1.00000
      8       2.8174      1.00535
      9       3.1788      0.75065
     10       4.0596     -0.00000
     11       4.8251     -0.00000
     12       5.6195     -0.00000
     13       5.8956     -0.00000
     14       6.7802     -0.00000
     15       7.9248     -0.00000
     16       8.3058     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9615      1.00000
      2      -2.9802      1.00000
      3      -1.6093      1.00000
      4      -1.2309      1.00000
      5      -0.3555      1.00000
      6       0.1792      1.00000
      7       1.3003      1.00000
      8       2.8174      1.00535
      9       3.1788      0.75066
     10       4.0596     -0.00000
     11       4.8251     -0.00000
     12       5.6195     -0.00000
     13       5.8956     -0.00000
     14       6.7802     -0.00000
     15       7.9248     -0.00000
     16       8.3318     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9615      1.00000
      2      -2.9802      1.00000
      3      -1.6093      1.00000
      4      -1.2309      1.00000
      5      -0.3555      1.00000
      6       0.1792      1.00000
      7       1.3003      1.00000
      8       2.8174      1.00535
      9       3.1788      0.75065
     10       4.0596     -0.00000
     11       4.8251     -0.00000
     12       5.6195     -0.00000
     13       5.8956     -0.00000
     14       6.7802     -0.00000
     15       7.9248     -0.00000
     16       8.2844     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9615      1.00000
      2      -2.9802      1.00000
      3      -1.6093      1.00000
      4      -1.2309      1.00000
      5      -0.3555      1.00000
      6       0.1792      1.00000
      7       1.3003      1.00000
      8       2.8174      1.00535
      9       3.1788      0.75066
     10       4.0596     -0.00000
     11       4.8251     -0.00000
     12       5.6195     -0.00000
     13       5.8956     -0.00000
     14       6.7802     -0.00000
     15       7.9248     -0.00000
     16       8.2765     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9615      1.00000
      2      -2.9802      1.00000
      3      -1.6093      1.00000
      4      -1.2309      1.00000
      5      -0.3555      1.00000
      6       0.1792      1.00000
      7       1.3003      1.00000
      8       2.8174      1.00535
      9       3.1788      0.75065
     10       4.0596     -0.00000
     11       4.8251     -0.00000
     12       5.6195     -0.00000
     13       5.8956     -0.00000
     14       6.7802     -0.00000
     15       7.9248     -0.00000
     16       8.3494     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.2088      1.00000
      2      -3.2279      1.00000
      3      -1.8451      1.00000
      4      -0.0651      1.00000
      5       1.1860      1.00000
      6       1.1925      1.00000
      7       1.7539      1.00000
      8       2.1561      1.00000
      9       2.9187      1.02251
     10       3.4264     -0.01544
     11       4.2052     -0.00000
     12       5.3082     -0.00000
     13       5.3526     -0.00000
     14       6.0200     -0.00000
     15       7.8889     -0.00000
     16       7.9377     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.2088      1.00000
      2      -3.2279      1.00000
      3      -1.8451      1.00000
      4      -0.0651      1.00000
      5       1.1860      1.00000
      6       1.1925      1.00000
      7       1.7539      1.00000
      8       2.1561      1.00000
      9       2.9187      1.02251
     10       3.4264     -0.01544
     11       4.2052     -0.00000
     12       5.3082     -0.00000
     13       5.3526     -0.00000
     14       6.0200     -0.00000
     15       7.8888     -0.00000
     16       7.9376     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.2088      1.00000
      2      -3.2279      1.00000
      3      -1.8451      1.00000
      4      -0.0651      1.00000
      5       1.1860      1.00000
      6       1.1925      1.00000
      7       1.7539      1.00000
      8       2.1561      1.00000
      9       2.9187      1.02251
     10       3.4264     -0.01545
     11       4.2052     -0.00000
     12       5.3082     -0.00000
     13       5.3526     -0.00000
     14       6.0200     -0.00000
     15       7.8891     -0.00000
     16       7.9376     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.7310      1.00000
      2      -1.7018      1.00000
      3      -0.7791      1.00000
      4      -0.7404      1.00000
      5       0.3547      1.00000
      6       0.7246      1.00000
      7       0.9845      1.00000
      8       1.7597      1.00000
      9       2.3156      1.00000
     10       2.5781      1.00001
     11       3.9083     -0.00001
     12       5.2115     -0.00000
     13       5.4596     -0.00000
     14       5.6167     -0.00000
     15       7.3071     -0.00000
     16       7.6383     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7310      1.00000
      2      -1.7018      1.00000
      3      -0.7791      1.00000
      4      -0.7404      1.00000
      5       0.3547      1.00000
      6       0.7246      1.00000
      7       0.9845      1.00000
      8       1.7597      1.00000
      9       2.3156      1.00000
     10       2.5781      1.00001
     11       3.9083     -0.00001
     12       5.2115     -0.00000
     13       5.4596     -0.00000
     14       5.6167     -0.00000
     15       7.3071     -0.00000
     16       7.6472     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7310      1.00000
      2      -1.7018      1.00000
      3      -0.7791      1.00000
      4      -0.7404      1.00000
      5       0.3547      1.00000
      6       0.7246      1.00000
      7       0.9845      1.00000
      8       1.7597      1.00000
      9       2.3156      1.00000
     10       2.5781      1.00001
     11       3.9083     -0.00001
     12       5.2115     -0.00000
     13       5.4596     -0.00000
     14       5.6167     -0.00000
     15       7.3071     -0.00000
     16       7.6420     -0.00000
 Fermi energy:         3.2409781865

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9220      1.00000
      2      -9.9536      1.00000
      3      -8.5813      1.00000
      4      -6.7157      1.00000
      5      -4.2258      1.00000
      6      -1.5026      1.00000
      7       1.7990      1.00000
      8       4.6991     -0.00000
      9       5.3692     -0.00000
     10       7.9196     -0.00000
     11       8.0220     -0.00000
     12      11.8935      0.00000
     13      12.2207      0.00000
     14      16.0232      0.00000
     15      16.0288      0.00000
     16      16.0473      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6744      1.00000
      2      -9.7054      1.00000
      3      -8.3317      1.00000
      4      -6.4643      1.00000
      5      -3.9691      1.00000
      6      -1.2517      1.00000
      7       2.0532      1.00000
      8       4.9169     -0.00000
      9       5.5768     -0.00000
     10       8.1187     -0.00000
     11       8.2172     -0.00000
     12      12.0252      0.00000
     13      12.3138      0.00000
     14      12.8000      0.00000
     15      13.5910      0.00000
     16      14.1401      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6744      1.00000
      2      -9.7054      1.00000
      3      -8.3317      1.00000
      4      -6.4643      1.00000
      5      -3.9691      1.00000
      6      -1.2517      1.00000
      7       2.0532      1.00000
      8       4.9169     -0.00000
      9       5.5768     -0.00000
     10       8.1187     -0.00000
     11       8.2172     -0.00000
     12      12.0252      0.00000
     13      12.3138      0.00000
     14      12.8000      0.00000
     15      13.5910      0.00000
     16      14.1392      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6744      1.00000
      2      -9.7054      1.00000
      3      -8.3317      1.00000
      4      -6.4643      1.00000
      5      -3.9691      1.00000
      6      -1.2517      1.00000
      7       2.0532      1.00000
      8       4.9169     -0.00000
      9       5.5768     -0.00000
     10       8.1187     -0.00000
     11       8.2172     -0.00000
     12      12.0252      0.00000
     13      12.3138      0.00000
     14      12.8000      0.00000
     15      13.5910      0.00000
     16      14.1394      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9314      1.00000
      2      -8.9603      1.00000
      3      -7.5828      1.00000
      4      -5.7107      1.00000
      5      -3.2018      1.00000
      6      -0.5028      1.00000
      7       2.7875      1.00306
      8       5.5400     -0.00000
      9       6.1902     -0.00000
     10       8.3734     -0.00000
     11       8.7577      0.00000
     12       9.2691      0.00000
     13       9.7156      0.00000
     14      10.8006      0.00000
     15      12.2742      0.00000
     16      12.6234      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9314      1.00000
      2      -8.9603      1.00000
      3      -7.5828      1.00000
      4      -5.7107      1.00000
      5      -3.2018      1.00000
      6      -0.5028      1.00000
      7       2.7875      1.00306
      8       5.5400     -0.00000
      9       6.1902     -0.00000
     10       8.3734     -0.00000
     11       8.7577      0.00000
     12       9.2691      0.00000
     13       9.7156      0.00000
     14      10.8006      0.00000
     15      12.2737      0.00000
     16      12.6270      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9314      1.00000
      2      -8.9603      1.00000
      3      -7.5828      1.00000
      4      -5.7107      1.00000
      5      -3.2018      1.00000
      6      -0.5028      1.00000
      7       2.7875      1.00306
      8       5.5400     -0.00000
      9       6.1902     -0.00000
     10       8.3734     -0.00000
     11       8.7577      0.00000
     12       9.2691      0.00000
     13       9.7156      0.00000
     14      10.8006      0.00000
     15      12.2737      0.00000
     16      12.6269      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6924      1.00000
      2      -7.7172      1.00000
      3      -6.3334      1.00000
      4      -4.4563      1.00000
      5      -1.9361      1.00000
      6       0.7190      1.00000
      7       3.7741     -0.00054
      8       4.9967     -0.00000
      9       5.9583     -0.00000
     10       6.7315     -0.00000
     11       7.1828     -0.00000
     12       7.3365     -0.00000
     13       8.7973      0.00000
     14       9.7314      0.00000
     15       9.9816      0.00000
     16      10.8865      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6924      1.00000
      2      -7.7172      1.00000
      3      -6.3334      1.00000
      4      -4.4563      1.00000
      5      -1.9361      1.00000
      6       0.7190      1.00000
      7       3.7741     -0.00054
      8       4.9967     -0.00000
      9       5.9583     -0.00000
     10       6.7315     -0.00000
     11       7.1828     -0.00000
     12       7.3365     -0.00000
     13       8.7973      0.00000
     14       9.7314      0.00000
     15       9.9816      0.00000
     16      10.8865      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6924      1.00000
      2      -7.7172      1.00000
      3      -6.3334      1.00000
      4      -4.4563      1.00000
      5      -1.9361      1.00000
      6       0.7190      1.00000
      7       3.7741     -0.00054
      8       4.9967     -0.00000
      9       5.9583     -0.00000
     10       6.7315     -0.00000
     11       7.1828     -0.00000
     12       7.3365     -0.00000
     13       8.7973      0.00000
     14       9.7314      0.00000
     15       9.9816      0.00000
     16      10.8865      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9545      1.00000
      2      -5.9730      1.00000
      3      -4.5825      1.00000
      4      -2.7112      1.00000
      5      -0.2587      1.00000
      6       1.1591      1.00000
      7       2.0876      1.00000
      8       2.8634      1.01125
      9       3.7674     -0.00064
     10       5.4641     -0.00000
     11       5.7494     -0.00000
     12       7.7456     -0.00000
     13       8.2275     -0.00000
     14       8.6941     -0.00000
     15       9.9687      0.00000
     16      10.7134      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9545      1.00000
      2      -5.9730      1.00000
      3      -4.5825      1.00000
      4      -2.7112      1.00000
      5      -0.2587      1.00000
      6       1.1591      1.00000
      7       2.0876      1.00000
      8       2.8634      1.01125
      9       3.7674     -0.00064
     10       5.4641     -0.00000
     11       5.7494     -0.00000
     12       7.7456     -0.00000
     13       8.2275     -0.00000
     14       8.6941     -0.00000
     15       9.9687      0.00000
     16      10.7982      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9545      1.00000
      2      -5.9730      1.00000
      3      -4.5825      1.00000
      4      -2.7112      1.00000
      5      -0.2587      1.00000
      6       1.1591      1.00000
      7       2.0876      1.00000
      8       2.8634      1.01125
      9       3.7674     -0.00064
     10       5.4641     -0.00000
     11       5.7494     -0.00000
     12       7.7456     -0.00000
     13       8.2275     -0.00000
     14       8.6941     -0.00000
     15       9.9687      0.00000
     16      10.9160      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7143      1.00000
      2      -3.7280      1.00000
      3      -2.3514      1.00000
      4      -1.9841      1.00000
      5      -1.0885      1.00000
      6      -0.5378      1.00000
      7       0.5738      1.00000
      8       2.1928      1.00000
      9       2.5977      1.00003
     10       4.6680     -0.00000
     11       4.8967     -0.00000
     12       7.1666     -0.00000
     13       7.6760     -0.00000
     14       9.8164      0.00000
     15       9.9948      0.00000
     16      10.4917      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7143      1.00000
      2      -3.7280      1.00000
      3      -2.3514      1.00000
      4      -1.9841      1.00000
      5      -1.0885      1.00000
      6      -0.5378      1.00000
      7       0.5738      1.00000
      8       2.1928      1.00000
      9       2.5977      1.00003
     10       4.6680     -0.00000
     11       4.8967     -0.00000
     12       7.1666     -0.00000
     13       7.6760     -0.00000
     14       9.8164      0.00000
     15       9.9946      0.00000
     16      10.2934      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7143      1.00000
      2      -3.7280      1.00000
      3      -2.3514      1.00000
      4      -1.9841      1.00000
      5      -1.0885      1.00000
      6      -0.5378      1.00000
      7       0.5738      1.00000
      8       2.1928      1.00000
      9       2.5977      1.00003
     10       4.6680     -0.00000
     11       4.8967     -0.00000
     12       7.1666     -0.00000
     13       7.6760     -0.00000
     14       9.8164      0.00000
     15       9.9946      0.00000
     16      10.5028      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1791      1.00000
      2      -9.2087      1.00000
      3      -7.8325      1.00000
      4      -5.9619      1.00000
      5      -3.4571      1.00000
      6      -0.7516      1.00000
      7       2.5484      1.00001
      8       5.3415     -0.00000
      9       5.9886     -0.00000
     10       8.4961     -0.00000
     11       8.5686     -0.00000
     12      10.9462      0.00000
     13      10.9858      0.00000
     14      11.5204      0.00000
     15      11.6797      0.00000
     16      12.5493      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1791      1.00000
      2      -9.2087      1.00000
      3      -7.8325      1.00000
      4      -5.9619      1.00000
      5      -3.4571      1.00000
      6      -0.7516      1.00000
      7       2.5484      1.00001
      8       5.3415     -0.00000
      9       5.9886     -0.00000
     10       8.4961     -0.00000
     11       8.5686     -0.00000
     12      10.9462      0.00000
     13      10.9858      0.00000
     14      11.5204      0.00000
     15      11.6797      0.00000
     16      12.5608      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1791      1.00000
      2      -9.2087      1.00000
      3      -7.8325      1.00000
      4      -5.9619      1.00000
      5      -3.4571      1.00000
      6      -0.7516      1.00000
      7       2.5484      1.00001
      8       5.3415     -0.00000
      9       5.9886     -0.00000
     10       8.4961     -0.00000
     11       8.5686     -0.00000
     12      10.9462      0.00000
     13      10.9858      0.00000
     14      11.5204      0.00000
     15      11.6797      0.00000
     16      12.5345      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1881      1.00000
      2      -8.2147      1.00000
      3      -6.8333      1.00000
      4      -4.9579      1.00000
      5      -2.4399      1.00000
      6       0.2379      1.00000
      7       3.4710     -0.03449
      8       6.0176     -0.00000
      9       6.7301     -0.00000
     10       7.2681     -0.00000
     11       7.9068     -0.00000
     12       8.9483      0.00000
     13       9.1556      0.00000
     14       9.6026      0.00000
     15       9.8011      0.00000
     16      10.2432      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1881      1.00000
      2      -8.2147      1.00000
      3      -6.8333      1.00000
      4      -4.9579      1.00000
      5      -2.4399      1.00000
      6       0.2379      1.00000
      7       3.4710     -0.03449
      8       6.0176     -0.00000
      9       6.7301     -0.00000
     10       7.2681     -0.00000
     11       7.9068     -0.00000
     12       8.9483      0.00000
     13       9.1556      0.00000
     14       9.6026      0.00000
     15       9.8011      0.00000
     16      10.2432      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1881      1.00000
      2      -8.2147      1.00000
      3      -6.8333      1.00000
      4      -4.9579      1.00000
      5      -2.4399      1.00000
      6       0.2379      1.00000
      7       3.4710     -0.03449
      8       6.0176     -0.00000
      9       6.7301     -0.00000
     10       7.2681     -0.00000
     11       7.9068     -0.00000
     12       8.9483      0.00000
     13       9.1556      0.00000
     14       9.6026      0.00000
     15       9.8011      0.00000
     16      10.2431      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1881      1.00000
      2      -8.2147      1.00000
      3      -6.8333      1.00000
      4      -4.9579      1.00000
      5      -2.4399      1.00000
      6       0.2379      1.00000
      7       3.4710     -0.03449
      8       6.0176     -0.00000
      9       6.7301     -0.00000
     10       7.2681     -0.00000
     11       7.9068     -0.00000
     12       8.9483      0.00000
     13       9.1556      0.00000
     14       9.6026      0.00000
     15       9.8011      0.00000
     16      10.2431      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1881      1.00000
      2      -8.2147      1.00000
      3      -6.8333      1.00000
      4      -4.9579      1.00000
      5      -2.4399      1.00000
      6       0.2379      1.00000
      7       3.4710     -0.03449
      8       6.0176     -0.00000
      9       6.7301     -0.00000
     10       7.2681     -0.00000
     11       7.9068     -0.00000
     12       8.9483      0.00000
     13       9.1556      0.00000
     14       9.6026      0.00000
     15       9.8011      0.00000
     16      10.2431      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1881      1.00000
      2      -8.2147      1.00000
      3      -6.8333      1.00000
      4      -4.9579      1.00000
      5      -2.4399      1.00000
      6       0.2379      1.00000
      7       3.4710     -0.03449
      8       6.0176     -0.00000
      9       6.7301     -0.00000
     10       7.2681     -0.00000
     11       7.9068     -0.00000
     12       8.9483      0.00000
     13       9.1556      0.00000
     14       9.6026      0.00000
     15       9.8011      0.00000
     16      10.2431      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6995      1.00000
      2      -6.7211      1.00000
      3      -5.3329      1.00000
      4      -3.4563      1.00000
      5      -0.9455      1.00000
      6       1.6231      1.00000
      7       3.1489      0.84796
      8       4.2101     -0.00000
      9       5.1619     -0.00000
     10       5.6022     -0.00000
     11       7.1600     -0.00000
     12       7.5110     -0.00000
     13       8.0505     -0.00000
     14       8.4778     -0.00000
     15       9.0275      0.00000
     16       9.6540      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6995      1.00000
      2      -6.7211      1.00000
      3      -5.3329      1.00000
      4      -3.4563      1.00000
      5      -0.9455      1.00000
      6       1.6231      1.00000
      7       3.1489      0.84796
      8       4.2101     -0.00000
      9       5.1619     -0.00000
     10       5.6022     -0.00000
     11       7.1600     -0.00000
     12       7.5110     -0.00000
     13       8.0505     -0.00000
     14       8.4778     -0.00000
     15       9.0275      0.00000
     16       9.6540      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6995      1.00000
      2      -6.7211      1.00000
      3      -5.3329      1.00000
      4      -3.4563      1.00000
      5      -0.9455      1.00000
      6       1.6231      1.00000
      7       3.1489      0.84796
      8       4.2101     -0.00000
      9       5.1619     -0.00000
     10       5.6022     -0.00000
     11       7.1600     -0.00000
     12       7.5110     -0.00000
     13       8.0505     -0.00000
     14       8.4778     -0.00000
     15       9.0275      0.00000
     16       9.6540      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6995      1.00000
      2      -6.7211      1.00000
      3      -5.3329      1.00000
      4      -3.4563      1.00000
      5      -0.9455      1.00000
      6       1.6231      1.00000
      7       3.1489      0.84796
      8       4.2101     -0.00000
      9       5.1619     -0.00000
     10       5.6022     -0.00000
     11       7.1600     -0.00000
     12       7.5110     -0.00000
     13       8.0505     -0.00000
     14       8.4778     -0.00000
     15       9.0275      0.00000
     16       9.6540      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6995      1.00000
      2      -6.7211      1.00000
      3      -5.3329      1.00000
      4      -3.4563      1.00000
      5      -0.9455      1.00000
      6       1.6231      1.00000
      7       3.1489      0.84796
      8       4.2101     -0.00000
      9       5.1619     -0.00000
     10       5.6022     -0.00000
     11       7.1600     -0.00000
     12       7.5110     -0.00000
     13       8.0505     -0.00000
     14       8.4778     -0.00000
     15       9.0275      0.00000
     16       9.6540      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6995      1.00000
      2      -6.7211      1.00000
      3      -5.3329      1.00000
      4      -3.4563      1.00000
      5      -0.9455      1.00000
      6       1.6231      1.00000
      7       3.1489      0.84796
      8       4.2101     -0.00000
      9       5.1619     -0.00000
     10       5.6022     -0.00000
     11       7.1600     -0.00000
     12       7.5110     -0.00000
     13       8.0505     -0.00000
     14       8.4778     -0.00000
     15       9.0275      0.00000
     16       9.6540      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.7096      1.00000
      2      -4.7251      1.00000
      3      -3.3349      1.00000
      4      -1.4958      1.00000
      5      -0.2903      1.00000
      6       0.4663      1.00000
      7       1.3389      1.00000
      8       2.4120      1.00000
      9       3.7944     -0.00033
     10       4.0915     -0.00000
     11       6.2674     -0.00000
     12       6.7398     -0.00000
     13       7.6943     -0.00000
     14       8.4540     -0.00000
     15       8.9428      0.00000
     16       9.4086      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.7096      1.00000
      2      -4.7251      1.00000
      3      -3.3349      1.00000
      4      -1.4958      1.00000
      5      -0.2903      1.00000
      6       0.4663      1.00000
      7       1.3389      1.00000
      8       2.4120      1.00000
      9       3.7944     -0.00033
     10       4.0915     -0.00000
     11       6.2674     -0.00000
     12       6.7398     -0.00000
     13       7.6943     -0.00000
     14       8.4540     -0.00000
     15       8.9428      0.00000
     16       9.4396      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.7096      1.00000
      2      -4.7251      1.00000
      3      -3.3349      1.00000
      4      -1.4958      1.00000
      5      -0.2903      1.00000
      6       0.4663      1.00000
      7       1.3389      1.00000
      8       2.4120      1.00000
      9       3.7944     -0.00033
     10       4.0915     -0.00000
     11       6.2674     -0.00000
     12       6.7398     -0.00000
     13       7.6943     -0.00000
     14       8.4540     -0.00000
     15       8.9428      0.00000
     16       9.4086      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.7096      1.00000
      2      -4.7251      1.00000
      3      -3.3349      1.00000
      4      -1.4958      1.00000
      5      -0.2903      1.00000
      6       0.4663      1.00000
      7       1.3389      1.00000
      8       2.4120      1.00000
      9       3.7944     -0.00033
     10       4.0915     -0.00000
     11       6.2674     -0.00000
     12       6.7398     -0.00000
     13       7.6943     -0.00000
     14       8.4540     -0.00000
     15       8.9428      0.00000
     16       9.4086      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.7096      1.00000
      2      -4.7251      1.00000
      3      -3.3349      1.00000
      4      -1.4958      1.00000
      5      -0.2903      1.00000
      6       0.4663      1.00000
      7       1.3389      1.00000
      8       2.4120      1.00000
      9       3.7944     -0.00033
     10       4.0915     -0.00000
     11       6.2674     -0.00000
     12       6.7398     -0.00000
     13       7.6943     -0.00000
     14       8.4540     -0.00000
     15       8.9428      0.00000
     16       9.4089      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.7096      1.00000
      2      -4.7251      1.00000
      3      -3.3349      1.00000
      4      -1.4958      1.00000
      5      -0.2903      1.00000
      6       0.4663      1.00000
      7       1.3389      1.00000
      8       2.4120      1.00000
      9       3.7944     -0.00033
     10       4.0915     -0.00000
     11       6.2674     -0.00000
     12       6.7398     -0.00000
     13       7.6943     -0.00000
     14       8.4540     -0.00000
     15       8.9428      0.00000
     16       9.4125      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.2323      1.00000
      2      -3.2063      1.00000
      3      -2.2427      1.00000
      4      -2.2402      1.00000
      5      -1.0954      1.00000
      6      -0.6989      1.00000
      7       0.8176      1.00000
      8       1.5830      1.00000
      9       3.6089     -0.01299
     10       3.7659     -0.00066
     11       5.8269     -0.00000
     12       6.2250     -0.00000
     13       7.3506     -0.00000
     14       8.1764     -0.00000
     15       9.0450      0.00000
     16       9.3147      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2323      1.00000
      2      -3.2063      1.00000
      3      -2.2427      1.00000
      4      -2.2402      1.00000
      5      -1.0954      1.00000
      6      -0.6989      1.00000
      7       0.8176      1.00000
      8       1.5830      1.00000
      9       3.6089     -0.01299
     10       3.7659     -0.00066
     11       5.8269     -0.00000
     12       6.2250     -0.00000
     13       7.3506     -0.00000
     14       8.1764     -0.00000
     15       9.0450      0.00000
     16       9.3148      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2323      1.00000
      2      -3.2063      1.00000
      3      -2.2427      1.00000
      4      -2.2402      1.00000
      5      -1.0954      1.00000
      6      -0.6989      1.00000
      7       0.8176      1.00000
      8       1.5830      1.00000
      9       3.6089     -0.01299
     10       3.7659     -0.00066
     11       5.8269     -0.00000
     12       6.2250     -0.00000
     13       7.3506     -0.00000
     14       8.1764     -0.00000
     15       9.0450      0.00000
     16       9.3146      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9476      1.00000
      2      -6.9703      1.00000
      3      -5.5831      1.00000
      4      -3.7060      1.00000
      5      -1.1881      1.00000
      6       1.4361      1.00000
      7       4.3427     -0.00000
      8       5.4320     -0.00000
      9       5.8381     -0.00000
     10       6.4750     -0.00000
     11       6.7938     -0.00000
     12       7.3067     -0.00000
     13       7.7847     -0.00000
     14       7.9011     -0.00000
     15       8.0125     -0.00000
     16       9.4246      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9476      1.00000
      2      -6.9703      1.00000
      3      -5.5831      1.00000
      4      -3.7060      1.00000
      5      -1.1881      1.00000
      6       1.4361      1.00000
      7       4.3427     -0.00000
      8       5.4320     -0.00000
      9       5.8381     -0.00000
     10       6.4750     -0.00000
     11       6.7938     -0.00000
     12       7.3067     -0.00000
     13       7.7847     -0.00000
     14       7.9011     -0.00000
     15       8.0125     -0.00000
     16       9.4208      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9476      1.00000
      2      -6.9703      1.00000
      3      -5.5831      1.00000
      4      -3.7060      1.00000
      5      -1.1881      1.00000
      6       1.4361      1.00000
      7       4.3427     -0.00000
      8       5.4320     -0.00000
      9       5.8381     -0.00000
     10       6.4750     -0.00000
     11       6.7938     -0.00000
     12       7.3067     -0.00000
     13       7.7847     -0.00000
     14       7.9011     -0.00000
     15       8.0125     -0.00000
     16       9.4071      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.2064      1.00000
      2      -5.2243      1.00000
      3      -3.8323      1.00000
      4      -1.9700      1.00000
      5       0.4551      1.00000
      6       1.8879      1.00000
      7       2.7653      1.00195
      8       3.5157     -0.03273
      9       4.4291     -0.00000
     10       4.5821     -0.00000
     11       5.4811     -0.00000
     12       6.0616     -0.00000
     13       6.6792     -0.00000
     14       7.1656     -0.00000
     15       8.4674     -0.00000
     16       8.8338      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.2064      1.00000
      2      -5.2243      1.00000
      3      -3.8323      1.00000
      4      -1.9700      1.00000
      5       0.4551      1.00000
      6       1.8879      1.00000
      7       2.7653      1.00195
      8       3.5157     -0.03273
      9       4.4291     -0.00000
     10       4.5821     -0.00000
     11       5.4811     -0.00000
     12       6.0616     -0.00000
     13       6.6792     -0.00000
     14       7.1656     -0.00000
     15       8.4677     -0.00000
     16       8.8343      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.2064      1.00000
      2      -5.2243      1.00000
      3      -3.8323      1.00000
      4      -1.9700      1.00000
      5       0.4551      1.00000
      6       1.8879      1.00000
      7       2.7653      1.00195
      8       3.5157     -0.03273
      9       4.4291     -0.00000
     10       4.5821     -0.00000
     11       5.4811     -0.00000
     12       6.0616     -0.00000
     13       6.6792     -0.00000
     14       7.1656     -0.00000
     15       8.4677     -0.00000
     16       8.8356      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.2064      1.00000
      2      -5.2243      1.00000
      3      -3.8323      1.00000
      4      -1.9700      1.00000
      5       0.4551      1.00000
      6       1.8879      1.00000
      7       2.7653      1.00195
      8       3.5157     -0.03273
      9       4.4291     -0.00000
     10       4.5821     -0.00000
     11       5.4811     -0.00000
     12       6.0616     -0.00000
     13       6.6792     -0.00000
     14       7.1656     -0.00000
     15       8.4674     -0.00000
     16       8.8336      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.2064      1.00000
      2      -5.2243      1.00000
      3      -3.8323      1.00000
      4      -1.9700      1.00000
      5       0.4551      1.00000
      6       1.8879      1.00000
      7       2.7653      1.00195
      8       3.5157     -0.03273
      9       4.4291     -0.00000
     10       4.5821     -0.00000
     11       5.4811     -0.00000
     12       6.0616     -0.00000
     13       6.6792     -0.00000
     14       7.1656     -0.00000
     15       8.4674     -0.00000
     16       8.8468      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.2064      1.00000
      2      -5.2243      1.00000
      3      -3.8323      1.00000
      4      -1.9700      1.00000
      5       0.4551      1.00000
      6       1.8879      1.00000
      7       2.7653      1.00195
      8       3.5157     -0.03273
      9       4.4291     -0.00000
     10       4.5821     -0.00000
     11       5.4811     -0.00000
     12       6.0616     -0.00000
     13       6.6792     -0.00000
     14       7.1656     -0.00000
     15       8.4674     -0.00000
     16       8.8336      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9615      1.00000
      2      -2.9802      1.00000
      3      -1.6093      1.00000
      4      -1.2309      1.00000
      5      -0.3555      1.00000
      6       0.1792      1.00000
      7       1.3003      1.00000
      8       2.8174      1.00535
      9       3.1788      0.75066
     10       4.0596     -0.00000
     11       4.8251     -0.00000
     12       5.6195     -0.00000
     13       5.8956     -0.00000
     14       6.7802     -0.00000
     15       7.9248     -0.00000
     16       8.2787     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9615      1.00000
      2      -2.9802      1.00000
      3      -1.6093      1.00000
      4      -1.2309      1.00000
      5      -0.3555      1.00000
      6       0.1792      1.00000
      7       1.3003      1.00000
      8       2.8174      1.00535
      9       3.1788      0.75067
     10       4.0596     -0.00000
     11       4.8251     -0.00000
     12       5.6195     -0.00000
     13       5.8956     -0.00000
     14       6.7802     -0.00000
     15       7.9248     -0.00000
     16       8.2804     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9615      1.00000
      2      -2.9802      1.00000
      3      -1.6093      1.00000
      4      -1.2309      1.00000
      5      -0.3555      1.00000
      6       0.1792      1.00000
      7       1.3003      1.00000
      8       2.8174      1.00535
      9       3.1788      0.75065
     10       4.0596     -0.00000
     11       4.8251     -0.00000
     12       5.6195     -0.00000
     13       5.8956     -0.00000
     14       6.7802     -0.00000
     15       7.9248     -0.00000
     16       8.2764     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9615      1.00000
      2      -2.9802      1.00000
      3      -1.6093      1.00000
      4      -1.2309      1.00000
      5      -0.3555      1.00000
      6       0.1792      1.00000
      7       1.3003      1.00000
      8       2.8174      1.00535
      9       3.1788      0.75066
     10       4.0596     -0.00000
     11       4.8251     -0.00000
     12       5.6195     -0.00000
     13       5.8956     -0.00000
     14       6.7802     -0.00000
     15       7.9248     -0.00000
     16       8.3538     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9615      1.00000
      2      -2.9802      1.00000
      3      -1.6093      1.00000
      4      -1.2309      1.00000
      5      -0.3555      1.00000
      6       0.1792      1.00000
      7       1.3003      1.00000
      8       2.8174      1.00535
      9       3.1788      0.75065
     10       4.0596     -0.00000
     11       4.8251     -0.00000
     12       5.6195     -0.00000
     13       5.8956     -0.00000
     14       6.7802     -0.00000
     15       7.9248     -0.00000
     16       8.3073     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9615      1.00000
      2      -2.9802      1.00000
      3      -1.6093      1.00000
      4      -1.2309      1.00000
      5      -0.3555      1.00000
      6       0.1792      1.00000
      7       1.3003      1.00000
      8       2.8174      1.00535
      9       3.1788      0.75067
     10       4.0596     -0.00000
     11       4.8251     -0.00000
     12       5.6195     -0.00000
     13       5.8956     -0.00000
     14       6.7802     -0.00000
     15       7.9249     -0.00000
     16       8.2853     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.2088      1.00000
      2      -3.2279      1.00000
      3      -1.8451      1.00000
      4      -0.0651      1.00000
      5       1.1860      1.00000
      6       1.1925      1.00000
      7       1.7539      1.00000
      8       2.1561      1.00000
      9       2.9187      1.02251
     10       3.4264     -0.01545
     11       4.2052     -0.00000
     12       5.3082     -0.00000
     13       5.3526     -0.00000
     14       6.0200     -0.00000
     15       7.8890     -0.00000
     16       7.9377     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.2088      1.00000
      2      -3.2279      1.00000
      3      -1.8451      1.00000
      4      -0.0651      1.00000
      5       1.1860      1.00000
      6       1.1925      1.00000
      7       1.7539      1.00000
      8       2.1561      1.00000
      9       2.9187      1.02251
     10       3.4264     -0.01545
     11       4.2052     -0.00000
     12       5.3082     -0.00000
     13       5.3526     -0.00000
     14       6.0200     -0.00000
     15       7.8886     -0.00000
     16       7.9376     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.2088      1.00000
      2      -3.2279      1.00000
      3      -1.8451      1.00000
      4      -0.0651      1.00000
      5       1.1860      1.00000
      6       1.1925      1.00000
      7       1.7539      1.00000
      8       2.1561      1.00000
      9       2.9187      1.02251
     10       3.4264     -0.01544
     11       4.2052     -0.00000
     12       5.3082     -0.00000
     13       5.3526     -0.00000
     14       6.0200     -0.00000
     15       7.8890     -0.00000
     16       7.9376     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.7310      1.00000
      2      -1.7018      1.00000
      3      -0.7791      1.00000
      4      -0.7404      1.00000
      5       0.3547      1.00000
      6       0.7246      1.00000
      7       0.9845      1.00000
      8       1.7597      1.00000
      9       2.3156      1.00000
     10       2.5781      1.00001
     11       3.9083     -0.00001
     12       5.2115     -0.00000
     13       5.4596     -0.00000
     14       5.6167     -0.00000
     15       7.3071     -0.00000
     16       7.6430     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7310      1.00000
      2      -1.7018      1.00000
      3      -0.7791      1.00000
      4      -0.7404      1.00000
      5       0.3547      1.00000
      6       0.7246      1.00000
      7       0.9845      1.00000
      8       1.7597      1.00000
      9       2.3156      1.00000
     10       2.5781      1.00001
     11       3.9083     -0.00001
     12       5.2115     -0.00000
     13       5.4596     -0.00000
     14       5.6167     -0.00000
     15       7.3071     -0.00000
     16       7.6385     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7310      1.00000
      2      -1.7018      1.00000
      3      -0.7791      1.00000
      4      -0.7404      1.00000
      5       0.3547      1.00000
      6       0.7246      1.00000
      7       0.9845      1.00000
      8       1.7597      1.00000
      9       2.3156      1.00000
     10       2.5781      1.00001
     11       3.9083     -0.00001
     12       5.2115     -0.00000
     13       5.4596     -0.00000
     14       5.6167     -0.00000
     15       7.3071     -0.00000
     16       7.6394     -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
  8.063  13.765   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.765  23.490   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.063  13.765  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.765  23.490  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.252 -62.091  -0.000  -0.082  -0.000   0.000  -0.022   0.000
-62.091  33.163   0.000   0.035   0.000  -0.000   0.013  -0.000
 -0.000   0.000   2.114   0.000  -0.000  -0.328  -0.000   0.000
 -0.082   0.035   0.000   1.661   0.000  -0.000  -0.255  -0.000
 -0.000   0.000  -0.000   0.000   2.114   0.000  -0.000  -0.328
  0.000  -0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
 -0.022   0.013  -0.000  -0.255  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.328  -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      0.0011: real time      0.0011
    FORHF :  cpu time    201.0737: real time    201.8110
    FORNL :  cpu time      0.2600: real time      0.2619
    FORCOR:  cpu time      1.2537: real time      1.2567
    OFIELD:  cpu time      0.0002: real time      0.0002

 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
 -----------------------------------------------------------------------------------------------
   -.499E-05 -.145E-05 0.184E+03   0.508E-13 0.261E-13 -.183E+03   0.574E-05 0.123E-05 -.122E+01
   0.139E-05 -.286E-06 0.928E+02   -.257E-14 0.457E-14 -.929E+02   -.241E-05 0.571E-06 0.194E+00
   0.224E-06 0.854E-07 -.495E+00   -.147E-12 -.844E-13 0.493E+00   0.971E-07 -.290E-06 -.150E-01
   0.464E-05 -.465E-06 -.939E+02   0.145E-12 0.821E-13 0.939E+02   -.483E-05 0.796E-07 0.464E-01
   -.957E-05 0.270E-05 -.183E+03   -.419E-13 -.249E-13 0.182E+03   0.116E-04 -.323E-05 0.991E+00
 -----------------------------------------------------------------------------------------------
   -.832E-05 0.983E-06 -.163E-01   0.439E-14 0.346E-14 0.000E+00   0.102E-04 -.165E-05 -.606E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000      0.000000     -0.083652
      0.00000      0.00000      2.33311        -0.000001      0.000001      0.096082
      1.42873      0.82488      4.63033        -0.000000     -0.000000     -0.012989
      2.85746      1.64976      6.92601        -0.000001     -0.000000     -0.005678
      0.00000      0.00000      9.30329         0.000002     -0.000000      0.006238
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000001     -0.022216


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88883448 eV

  energy  without entropy=      -13.89070571  energy(sigma->0) =      -13.88945823
 
 d Force =-0.9402065E-05[-0.881E-04, 0.693E-04]  d Energy = 0.5269740E-04-0.621E-04
 d Force =-0.6533395E+00[-0.654E+00,-0.652E+00]  d Ewald  =-0.6533395E+00 0.562E-07


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


    POTLOK:  cpu time      1.2538: real time      1.2568


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.116E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.7503
 eigenvalue spectrum of G is  4.7503


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


    WAVPRE:  cpu time      0.7470: real time      0.8663
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0580: real time      0.0582
    POTLOK:  cpu time      1.2528: real time      1.2559
    EDDIAG:  cpu time    255.6779: real time    256.6300
    CHARGE:  cpu time      0.1393: real time      0.1399
 writing wavefunctions
     LOOP+:  cpu time   4026.1686: real time   4041.6596


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


    POTLOK:  cpu time      0.4568: real time      0.4582
    SETDIJ:  cpu time      0.7961: real time      0.7978
    TRIAL :  cpu time    255.0774: real time    256.0170
    CORREC:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.1404: real time      0.1410
    --------------------------------------------
      LOOP:  cpu time    256.4779: real time    257.4781

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1327719E-02  (-0.5154425E-02)
 number of electron      15.0000000 magnetization      -0.0000009
 augmentation part       -0.0007726 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.36328807
  -Hartree energ DENC   =      -716.88684244
  -exchange      EXHF   =        33.38237192
  -V(xc)+E(xc)   XCENC  =       -83.51741791
  PAW double counting   =    101649.87142539  -101548.92082565
  entropy T*S    EENTRO =         0.00192700
  eigenvalues    EBANDS =       -34.76278505
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88750339 eV

  energy without entropy =      -13.88943039  energy(sigma->0) =      -13.88814572
  exchange ACFDT corr.  =        -0.00172569  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7978: real time      0.7994
    TRIAL :  cpu time    253.9752: real time    254.9040
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1404: real time      0.1411
    --------------------------------------------
      LOOP:  cpu time    255.3737: real time    256.3063

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6152970E-03  (-0.4975451E-02)
 number of electron      15.0000000 magnetization      -0.0000009
 augmentation part       -0.0007729 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.36328807
  -Hartree energ DENC   =      -716.78974954
  -exchange      EXHF   =        33.38183498
  -V(xc)+E(xc)   XCENC  =       -83.51763471
  PAW double counting   =    101648.19423154  -101547.24362695
  entropy T*S    EENTRO =         0.00189516
  eigenvalues    EBANDS =       -34.85854271
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88688809 eV

  energy without entropy =      -13.88878325  energy(sigma->0) =      -13.88751981
  exchange ACFDT corr.  =        -0.00171065  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4575: real time      0.4590
    SETDIJ:  cpu time      0.7995: real time      0.8011
    TRIAL :  cpu time    254.2071: real time    255.1347
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1409: real time      0.1416
    --------------------------------------------
      LOOP:  cpu time    255.6077: real time    256.5390

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1643432E-02  (-0.1737683E-03)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0007742 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.36328807
  -Hartree energ DENC   =      -716.66626313
  -exchange      EXHF   =        33.38098447
  -V(xc)+E(xc)   XCENC  =       -83.51792346
  PAW double counting   =    101648.69259303  -101547.74199407
  entropy T*S    EENTRO =         0.00190623
  eigenvalues    EBANDS =       -34.98249583
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88853152 eV

  energy without entropy =      -13.89043775  energy(sigma->0) =      -13.88916693
  exchange ACFDT corr.  =        -0.00173144  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4587
    SETDIJ:  cpu time      0.7990: real time      0.8007
    TRIAL :  cpu time    252.7090: real time    253.6340
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1406: real time      0.1412
    --------------------------------------------
      LOOP:  cpu time    254.1084: real time    255.0372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1431429E-03  (-0.5915331E-03)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0007763 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.36328807
  -Hartree energ DENC   =      -716.68639801
  -exchange      EXHF   =        33.38085200
  -V(xc)+E(xc)   XCENC  =       -83.51797963
  PAW double counting   =    101648.16667300  -101547.21606300
  entropy T*S    EENTRO =         0.00192614
  eigenvalues    EBANDS =       -34.96233758
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88867466 eV

  energy without entropy =      -13.89060080  energy(sigma->0) =      -13.88931671
  exchange ACFDT corr.  =        -0.00172651  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4565: real time      0.4579
    SETDIJ:  cpu time      0.7970: real time      0.7987
    TRIAL :  cpu time    252.6653: real time    253.5976
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1400: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time    254.0614: real time    254.9975

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1218463E-03  (-0.7183226E-03)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0007792 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.36328807
  -Hartree energ DENC   =      -716.73808469
  -exchange      EXHF   =        33.38105959
  -V(xc)+E(xc)   XCENC  =       -83.51792692
  PAW double counting   =    101647.49550289  -101546.54494322
  entropy T*S    EENTRO =         0.00191338
  eigenvalues    EBANDS =       -34.91075892
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88855282 eV

  energy without entropy =      -13.89046620  energy(sigma->0) =      -13.88919061
  exchange ACFDT corr.  =        -0.00171551  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4566: real time      0.4580
    SETDIJ:  cpu time      0.7970: real time      0.7986
    TRIAL :  cpu time    252.4569: real time    253.4172
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1409: real time      0.1416
    --------------------------------------------
      LOOP:  cpu time    253.8543: real time    254.8183

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2208900E-03  (-0.4223092E-04)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0007808 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.36328807
  -Hartree energ DENC   =      -716.72682958
  -exchange      EXHF   =        33.38110881
  -V(xc)+E(xc)   XCENC  =       -83.51790784
  PAW double counting   =    101647.90464797  -101546.95411922
  entropy T*S    EENTRO =         0.00191157
  eigenvalues    EBANDS =       -34.92225955
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88877371 eV

  energy without entropy =      -13.89068527  energy(sigma->0) =      -13.88941090
  exchange ACFDT corr.  =        -0.00172312  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4591
    SETDIJ:  cpu time      0.7990: real time      0.8006
    TRIAL :  cpu time    254.8060: real time    255.7909
    CORREC:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.1407: real time      0.1414
    --------------------------------------------
      LOOP:  cpu time    256.2060: real time    257.1947

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3230407E-04  (-0.6894118E-04)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0007814 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.36328807
  -Hartree energ DENC   =      -716.72154728
  -exchange      EXHF   =        33.38121480
  -V(xc)+E(xc)   XCENC  =       -83.51787449
  PAW double counting   =    101648.34710989  -101547.39657569
  entropy T*S    EENTRO =         0.00191560
  eigenvalues    EBANDS =       -34.92771712
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88880601 eV

  energy without entropy =      -13.89072161  energy(sigma->0) =      -13.88944455
  exchange ACFDT corr.  =        -0.00172427  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7978: real time      0.7994
    TRIAL :  cpu time    253.6045: real time    254.5729
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1396: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time    255.0023: real time    255.9745

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2051308E-04  (-0.1029055E-03)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0007816 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.36328807
  -Hartree energ DENC   =      -716.73204919
  -exchange      EXHF   =        33.38132697
  -V(xc)+E(xc)   XCENC  =       -83.51783889
  PAW double counting   =    101649.22758683  -101548.27707166
  entropy T*S    EENTRO =         0.00191226
  eigenvalues    EBANDS =       -34.91732747
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88878550 eV

  energy without entropy =      -13.89069776  energy(sigma->0) =      -13.88942292
  exchange ACFDT corr.  =        -0.00172183  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4606: real time      0.4620
    SETDIJ:  cpu time      0.8018: real time      0.8034
    TRIAL :  cpu time    254.0597: real time    255.0362
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1404: real time      0.1411
    --------------------------------------------
      LOOP:  cpu time    255.4652: real time    256.4453

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2985622E-04  (-0.9078059E-05)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0007812 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.36328807
  -Hartree energ DENC   =      -716.73672491
  -exchange      EXHF   =        33.38133828
  -V(xc)+E(xc)   XCENC  =       -83.51783044
  PAW double counting   =    101650.36381275  -101549.41327454
  entropy T*S    EENTRO =         0.00191366
  eigenvalues    EBANDS =       -34.91272107
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88881536 eV

  energy without entropy =      -13.89072901  energy(sigma->0) =      -13.88945324
  exchange ACFDT corr.  =        -0.00172379  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4566: real time      0.4581
    SETDIJ:  cpu time      0.7988: real time      0.8004
    TRIAL :  cpu time    254.1962: real time    255.1731
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    255.7128: real time    256.6935
    CHARGE:  cpu time      0.1397: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time    511.3069: real time    513.2682

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6583104E-05  (-0.8143808E-05)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0007805 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       418.36328807
  -Hartree energ DENC   =      -716.74052813
  -exchange      EXHF   =        33.38130380
  -V(xc)+E(xc)   XCENC  =       -83.51783246
  PAW double counting   =    101651.51999679  -101550.56944392
  entropy T*S    EENTRO =         0.00191497
  eigenvalues    EBANDS =       -34.90893224
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88882194 eV

  energy without entropy =      -13.89073691  energy(sigma->0) =      -13.88946026
  exchange ACFDT corr.  =        -0.00172307  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1115


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8129       2 -69.7034       3 -69.7527       4 -69.7051       5 -69.8263
 
 
 
 E-fermi :   3.2410     XC(G=0):  -5.1070     alpha+bet : -8.9779

 Fermi energy:         3.2409986384

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9210      1.00000
      2      -9.9492      1.00000
      3      -8.5785      1.00000
      4      -6.7168      1.00000
      5      -4.2263      1.00000
      6      -1.5025      1.00000
      7       1.7985      1.00000
      8       4.6965     -0.00000
      9       5.3675     -0.00000
     10       7.9187     -0.00000
     11       8.0204     -0.00000
     12      11.8924      0.00000
     13      12.2199      0.00000
     14      16.0224      0.00000
     15      16.0272      0.00000
     16      16.0339      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6733      1.00000
      2      -9.7009      1.00000
      3      -8.3289      1.00000
      4      -6.4654      1.00000
      5      -3.9695      1.00000
      6      -1.2517      1.00000
      7       2.0526      1.00000
      8       4.9143     -0.00000
      9       5.5751     -0.00000
     10       8.1178     -0.00000
     11       8.2157     -0.00000
     12      12.0244      0.00000
     13      12.3128      0.00000
     14      12.8013      0.00000
     15      13.5945      0.00000
     16      14.1399      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6733      1.00000
      2      -9.7009      1.00000
      3      -8.3289      1.00000
      4      -6.4654      1.00000
      5      -3.9695      1.00000
      6      -1.2517      1.00000
      7       2.0526      1.00000
      8       4.9143     -0.00000
      9       5.5751     -0.00000
     10       8.1178     -0.00000
     11       8.2157     -0.00000
     12      12.0244      0.00000
     13      12.3128      0.00000
     14      12.8013      0.00000
     15      13.5945      0.00000
     16      14.1401      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6733      1.00000
      2      -9.7009      1.00000
      3      -8.3289      1.00000
      4      -6.4654      1.00000
      5      -3.9695      1.00000
      6      -1.2517      1.00000
      7       2.0526      1.00000
      8       4.9143     -0.00000
      9       5.5751     -0.00000
     10       8.1178     -0.00000
     11       8.2157     -0.00000
     12      12.0244      0.00000
     13      12.3128      0.00000
     14      12.8013      0.00000
     15      13.5945      0.00000
     16      14.1489      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9304      1.00000
      2      -8.9558      1.00000
      3      -7.5800      1.00000
      4      -5.7118      1.00000
      5      -3.2023      1.00000
      6      -0.5029      1.00000
      7       2.7870      1.00302
      8       5.5376     -0.00000
      9       6.1885     -0.00000
     10       8.3732     -0.00000
     11       8.7565      0.00000
     12       9.2696      0.00000
     13       9.7188      0.00000
     14      10.8034      0.00000
     15      12.2730      0.00000
     16      12.6263      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9304      1.00000
      2      -8.9558      1.00000
      3      -7.5800      1.00000
      4      -5.7118      1.00000
      5      -3.2023      1.00000
      6      -0.5029      1.00000
      7       2.7870      1.00302
      8       5.5376     -0.00000
      9       6.1885     -0.00000
     10       8.3732     -0.00000
     11       8.7565      0.00000
     12       9.2696      0.00000
     13       9.7188      0.00000
     14      10.8034      0.00000
     15      12.2748      0.00000
     16      12.6250      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9304      1.00000
      2      -8.9558      1.00000
      3      -7.5800      1.00000
      4      -5.7118      1.00000
      5      -3.2023      1.00000
      6      -0.5029      1.00000
      7       2.7870      1.00302
      8       5.5376     -0.00000
      9       6.1885     -0.00000
     10       8.3732     -0.00000
     11       8.7565      0.00000
     12       9.2696      0.00000
     13       9.7188      0.00000
     14      10.8034      0.00000
     15      12.2730      0.00000
     16      12.6265      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6913      1.00000
      2      -7.7126      1.00000
      3      -6.3305      1.00000
      4      -4.4575      1.00000
      5      -1.9366      1.00000
      6       0.7190      1.00000
      7       3.7739     -0.00054
      8       4.9974     -0.00000
      9       5.9626     -0.00000
     10       6.7298     -0.00000
     11       7.1830     -0.00000
     12       7.3367     -0.00000
     13       8.7963      0.00000
     14       9.7306      0.00000
     15       9.9803      0.00000
     16      10.8865      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6913      1.00000
      2      -7.7126      1.00000
      3      -6.3305      1.00000
      4      -4.4575      1.00000
      5      -1.9366      1.00000
      6       0.7190      1.00000
      7       3.7739     -0.00054
      8       4.9974     -0.00000
      9       5.9626     -0.00000
     10       6.7298     -0.00000
     11       7.1830     -0.00000
     12       7.3367     -0.00000
     13       8.7963      0.00000
     14       9.7306      0.00000
     15       9.9803      0.00000
     16      10.8863      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6913      1.00000
      2      -7.7126      1.00000
      3      -6.3305      1.00000
      4      -4.4575      1.00000
      5      -1.9366      1.00000
      6       0.7190      1.00000
      7       3.7739     -0.00054
      8       4.9974     -0.00000
      9       5.9626     -0.00000
     10       6.7298     -0.00000
     11       7.1830     -0.00000
     12       7.3367     -0.00000
     13       8.7963      0.00000
     14       9.7306      0.00000
     15       9.9803      0.00000
     16      10.8863      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9535      1.00000
      2      -5.9683      1.00000
      3      -4.5796      1.00000
      4      -2.7123      1.00000
      5      -0.2590      1.00000
      6       1.1603      1.00000
      7       2.0903      1.00000
      8       2.8651      1.01152
      9       3.7701     -0.00060
     10       5.4632     -0.00000
     11       5.7485     -0.00000
     12       7.7450     -0.00000
     13       8.2253     -0.00000
     14       8.6925     -0.00000
     15       9.9688      0.00000
     16      10.7141      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9535      1.00000
      2      -5.9683      1.00000
      3      -4.5796      1.00000
      4      -2.7123      1.00000
      5      -0.2590      1.00000
      6       1.1603      1.00000
      7       2.0903      1.00000
      8       2.8651      1.01152
      9       3.7701     -0.00060
     10       5.4632     -0.00000
     11       5.7485     -0.00000
     12       7.7450     -0.00000
     13       8.2253     -0.00000
     14       8.6925     -0.00000
     15       9.9687      0.00000
     16      10.8713      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9535      1.00000
      2      -5.9683      1.00000
      3      -4.5796      1.00000
      4      -2.7123      1.00000
      5      -0.2590      1.00000
      6       1.1603      1.00000
      7       2.0903      1.00000
      8       2.8651      1.01152
      9       3.7701     -0.00060
     10       5.4632     -0.00000
     11       5.7485     -0.00000
     12       7.7450     -0.00000
     13       8.2253     -0.00000
     14       8.6925     -0.00000
     15       9.9687      0.00000
     16      10.7154      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7133      1.00000
      2      -3.7233      1.00000
      3      -2.3484      1.00000
      4      -1.9831      1.00000
      5      -1.0844      1.00000
      6      -0.5374      1.00000
      7       0.5758      1.00000
      8       2.1921      1.00000
      9       2.5968      1.00003
     10       4.6684     -0.00000
     11       4.8957     -0.00000
     12       7.1664     -0.00000
     13       7.6755     -0.00000
     14       9.8150      0.00000
     15       9.9940      0.00000
     16      10.4885      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7133      1.00000
      2      -3.7233      1.00000
      3      -2.3484      1.00000
      4      -1.9831      1.00000
      5      -1.0844      1.00000
      6      -0.5374      1.00000
      7       0.5758      1.00000
      8       2.1921      1.00000
      9       2.5968      1.00003
     10       4.6684     -0.00000
     11       4.8957     -0.00000
     12       7.1664     -0.00000
     13       7.6755     -0.00000
     14       9.8150      0.00000
     15       9.9941      0.00000
     16      10.5180      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7133      1.00000
      2      -3.7233      1.00000
      3      -2.3484      1.00000
      4      -1.9831      1.00000
      5      -1.0844      1.00000
      6      -0.5374      1.00000
      7       0.5758      1.00000
      8       2.1921      1.00000
      9       2.5968      1.00003
     10       4.6684     -0.00000
     11       4.8957     -0.00000
     12       7.1664     -0.00000
     13       7.6755     -0.00000
     14       9.8150      0.00000
     15       9.9939      0.00000
     16      10.5148      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1781      1.00000
      2      -9.2042      1.00000
      3      -7.8297      1.00000
      4      -5.9630      1.00000
      5      -3.4576      1.00000
      6      -0.7516      1.00000
      7       2.5478      1.00001
      8       5.3390     -0.00000
      9       5.9869     -0.00000
     10       8.4953     -0.00000
     11       8.5672     -0.00000
     12      10.9465      0.00000
     13      10.9866      0.00000
     14      11.5242      0.00000
     15      11.6841      0.00000
     16      12.5771      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1781      1.00000
      2      -9.2042      1.00000
      3      -7.8297      1.00000
      4      -5.9630      1.00000
      5      -3.4576      1.00000
      6      -0.7516      1.00000
      7       2.5478      1.00001
      8       5.3390     -0.00000
      9       5.9869     -0.00000
     10       8.4953     -0.00000
     11       8.5672     -0.00000
     12      10.9465      0.00000
     13      10.9866      0.00000
     14      11.5242      0.00000
     15      11.6841      0.00000
     16      12.5393      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1781      1.00000
      2      -9.2042      1.00000
      3      -7.8297      1.00000
      4      -5.9630      1.00000
      5      -3.4576      1.00000
      6      -0.7516      1.00000
      7       2.5478      1.00001
      8       5.3390     -0.00000
      9       5.9869     -0.00000
     10       8.4953     -0.00000
     11       8.5672     -0.00000
     12      10.9465      0.00000
     13      10.9866      0.00000
     14      11.5242      0.00000
     15      11.6842      0.00000
     16      12.5596      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1871      1.00000
      2      -8.2101      1.00000
      3      -6.8305      1.00000
      4      -4.9590      1.00000
      5      -2.4404      1.00000
      6       0.2379      1.00000
      7       3.4705     -0.03439
      8       6.0160     -0.00000
      9       6.7287     -0.00000
     10       7.2678     -0.00000
     11       7.9112     -0.00000
     12       8.9486      0.00000
     13       9.1577      0.00000
     14       9.6016      0.00000
     15       9.8016      0.00000
     16      10.2461      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1871      1.00000
      2      -8.2101      1.00000
      3      -6.8305      1.00000
      4      -4.9590      1.00000
      5      -2.4404      1.00000
      6       0.2379      1.00000
      7       3.4705     -0.03439
      8       6.0160     -0.00000
      9       6.7287     -0.00000
     10       7.2678     -0.00000
     11       7.9112     -0.00000
     12       8.9486      0.00000
     13       9.1577      0.00000
     14       9.6016      0.00000
     15       9.8016      0.00000
     16      10.2461      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1871      1.00000
      2      -8.2101      1.00000
      3      -6.8305      1.00000
      4      -4.9590      1.00000
      5      -2.4404      1.00000
      6       0.2379      1.00000
      7       3.4705     -0.03439
      8       6.0160     -0.00000
      9       6.7287     -0.00000
     10       7.2678     -0.00000
     11       7.9112     -0.00000
     12       8.9486      0.00000
     13       9.1577      0.00000
     14       9.6016      0.00000
     15       9.8016      0.00000
     16      10.2461      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1871      1.00000
      2      -8.2101      1.00000
      3      -6.8305      1.00000
      4      -4.9590      1.00000
      5      -2.4404      1.00000
      6       0.2379      1.00000
      7       3.4705     -0.03439
      8       6.0160     -0.00000
      9       6.7287     -0.00000
     10       7.2678     -0.00000
     11       7.9112     -0.00000
     12       8.9486      0.00000
     13       9.1577      0.00000
     14       9.6016      0.00000
     15       9.8016      0.00000
     16      10.2461      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1871      1.00000
      2      -8.2101      1.00000
      3      -6.8305      1.00000
      4      -4.9590      1.00000
      5      -2.4404      1.00000
      6       0.2379      1.00000
      7       3.4705     -0.03439
      8       6.0160     -0.00000
      9       6.7287     -0.00000
     10       7.2678     -0.00000
     11       7.9112     -0.00000
     12       8.9486      0.00000
     13       9.1577      0.00000
     14       9.6016      0.00000
     15       9.8016      0.00000
     16      10.2461      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1871      1.00000
      2      -8.2101      1.00000
      3      -6.8305      1.00000
      4      -4.9590      1.00000
      5      -2.4404      1.00000
      6       0.2379      1.00000
      7       3.4705     -0.03439
      8       6.0160     -0.00000
      9       6.7287     -0.00000
     10       7.2678     -0.00000
     11       7.9112     -0.00000
     12       8.9486      0.00000
     13       9.1577      0.00000
     14       9.6016      0.00000
     15       9.8016      0.00000
     16      10.2461      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6985      1.00000
      2      -6.7165      1.00000
      3      -5.3300      1.00000
      4      -3.4574      1.00000
      5      -0.9460      1.00000
      6       1.6232      1.00000
      7       3.1498      0.84618
      8       4.2140     -0.00000
      9       5.1624     -0.00000
     10       5.6046     -0.00000
     11       7.1586     -0.00000
     12       7.5099     -0.00000
     13       8.0490     -0.00000
     14       8.4778     -0.00000
     15       9.0304      0.00000
     16       9.6550      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6985      1.00000
      2      -6.7165      1.00000
      3      -5.3300      1.00000
      4      -3.4574      1.00000
      5      -0.9460      1.00000
      6       1.6232      1.00000
      7       3.1498      0.84618
      8       4.2140     -0.00000
      9       5.1624     -0.00000
     10       5.6046     -0.00000
     11       7.1586     -0.00000
     12       7.5099     -0.00000
     13       8.0490     -0.00000
     14       8.4778     -0.00000
     15       9.0304      0.00000
     16       9.6550      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6985      1.00000
      2      -6.7165      1.00000
      3      -5.3300      1.00000
      4      -3.4574      1.00000
      5      -0.9460      1.00000
      6       1.6232      1.00000
      7       3.1498      0.84618
      8       4.2140     -0.00000
      9       5.1624     -0.00000
     10       5.6046     -0.00000
     11       7.1586     -0.00000
     12       7.5099     -0.00000
     13       8.0490     -0.00000
     14       8.4778     -0.00000
     15       9.0304      0.00000
     16       9.6550      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6985      1.00000
      2      -6.7165      1.00000
      3      -5.3300      1.00000
      4      -3.4574      1.00000
      5      -0.9460      1.00000
      6       1.6232      1.00000
      7       3.1498      0.84618
      8       4.2140     -0.00000
      9       5.1624     -0.00000
     10       5.6046     -0.00000
     11       7.1586     -0.00000
     12       7.5099     -0.00000
     13       8.0490     -0.00000
     14       8.4778     -0.00000
     15       9.0304      0.00000
     16       9.6550      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6985      1.00000
      2      -6.7165      1.00000
      3      -5.3300      1.00000
      4      -3.4574      1.00000
      5      -0.9460      1.00000
      6       1.6232      1.00000
      7       3.1498      0.84618
      8       4.2140     -0.00000
      9       5.1624     -0.00000
     10       5.6046     -0.00000
     11       7.1586     -0.00000
     12       7.5099     -0.00000
     13       8.0490     -0.00000
     14       8.4778     -0.00000
     15       9.0304      0.00000
     16       9.6550      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6985      1.00000
      2      -6.7165      1.00000
      3      -5.3300      1.00000
      4      -3.4574      1.00000
      5      -0.9460      1.00000
      6       1.6232      1.00000
      7       3.1498      0.84618
      8       4.2140     -0.00000
      9       5.1624     -0.00000
     10       5.6046     -0.00000
     11       7.1586     -0.00000
     12       7.5099     -0.00000
     13       8.0490     -0.00000
     14       8.4778     -0.00000
     15       9.0304      0.00000
     16       9.6550      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.7086      1.00000
      2      -4.7204      1.00000
      3      -3.3320      1.00000
      4      -1.4968      1.00000
      5      -0.2895      1.00000
      6       0.4697      1.00000
      7       1.3403      1.00000
      8       2.4143      1.00000
      9       3.7944     -0.00033
     10       4.0904     -0.00000
     11       6.2669     -0.00000
     12       6.7397     -0.00000
     13       7.6952     -0.00000
     14       8.4552     -0.00000
     15       8.9451      0.00000
     16       9.4140      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.7086      1.00000
      2      -4.7204      1.00000
      3      -3.3320      1.00000
      4      -1.4968      1.00000
      5      -0.2895      1.00000
      6       0.4697      1.00000
      7       1.3403      1.00000
      8       2.4143      1.00000
      9       3.7944     -0.00033
     10       4.0904     -0.00000
     11       6.2669     -0.00000
     12       6.7397     -0.00000
     13       7.6952     -0.00000
     14       8.4552     -0.00000
     15       8.9451      0.00000
     16       9.4794      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.7086      1.00000
      2      -4.7204      1.00000
      3      -3.3320      1.00000
      4      -1.4968      1.00000
      5      -0.2895      1.00000
      6       0.4697      1.00000
      7       1.3403      1.00000
      8       2.4143      1.00000
      9       3.7944     -0.00033
     10       4.0904     -0.00000
     11       6.2669     -0.00000
     12       6.7397     -0.00000
     13       7.6952     -0.00000
     14       8.4552     -0.00000
     15       8.9451      0.00000
     16       9.4069      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.7086      1.00000
      2      -4.7204      1.00000
      3      -3.3320      1.00000
      4      -1.4968      1.00000
      5      -0.2895      1.00000
      6       0.4697      1.00000
      7       1.3403      1.00000
      8       2.4143      1.00000
      9       3.7944     -0.00033
     10       4.0904     -0.00000
     11       6.2669     -0.00000
     12       6.7397     -0.00000
     13       7.6952     -0.00000
     14       8.4552     -0.00000
     15       8.9451      0.00000
     16       9.4072      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.7086      1.00000
      2      -4.7204      1.00000
      3      -3.3320      1.00000
      4      -1.4968      1.00000
      5      -0.2895      1.00000
      6       0.4697      1.00000
      7       1.3403      1.00000
      8       2.4143      1.00000
      9       3.7944     -0.00033
     10       4.0904     -0.00000
     11       6.2669     -0.00000
     12       6.7397     -0.00000
     13       7.6952     -0.00000
     14       8.4552     -0.00000
     15       8.9451      0.00000
     16       9.4068      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.7086      1.00000
      2      -4.7204      1.00000
      3      -3.3320      1.00000
      4      -1.4968      1.00000
      5      -0.2895      1.00000
      6       0.4697      1.00000
      7       1.3403      1.00000
      8       2.4143      1.00000
      9       3.7944     -0.00033
     10       4.0904     -0.00000
     11       6.2669     -0.00000
     12       6.7397     -0.00000
     13       7.6952     -0.00000
     14       8.4552     -0.00000
     15       8.9451      0.00000
     16       9.4068      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.2312      1.00000
      2      -3.2054      1.00000
      3      -2.2376      1.00000
      4      -2.2358      1.00000
      5      -1.0920      1.00000
      6      -0.6964      1.00000
      7       0.8167      1.00000
      8       1.5818      1.00000
      9       3.6082     -0.01312
     10       3.7657     -0.00066
     11       5.8268     -0.00000
     12       6.2251     -0.00000
     13       7.3514     -0.00000
     14       8.1789     -0.00000
     15       9.0457      0.00000
     16       9.3161      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2312      1.00000
      2      -3.2054      1.00000
      3      -2.2376      1.00000
      4      -2.2358      1.00000
      5      -1.0920      1.00000
      6      -0.6964      1.00000
      7       0.8167      1.00000
      8       1.5818      1.00000
      9       3.6082     -0.01312
     10       3.7657     -0.00066
     11       5.8268     -0.00000
     12       6.2251     -0.00000
     13       7.3514     -0.00000
     14       8.1789     -0.00000
     15       9.0457      0.00000
     16       9.3153      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2312      1.00000
      2      -3.2054      1.00000
      3      -2.2376      1.00000
      4      -2.2358      1.00000
      5      -1.0920      1.00000
      6      -0.6964      1.00000
      7       0.8167      1.00000
      8       1.5818      1.00000
      9       3.6082     -0.01312
     10       3.7657     -0.00066
     11       5.8268     -0.00000
     12       6.2251     -0.00000
     13       7.3514     -0.00000
     14       8.1789     -0.00000
     15       9.0457      0.00000
     16       9.3157      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9466      1.00000
      2      -6.9657      1.00000
      3      -5.5802      1.00000
      4      -3.7072      1.00000
      5      -1.1886      1.00000
      6       1.4361      1.00000
      7       4.3426     -0.00000
      8       5.4329     -0.00000
      9       5.8393     -0.00000
     10       6.4790     -0.00000
     11       6.7979     -0.00000
     12       7.3072     -0.00000
     13       7.7852     -0.00000
     14       7.8997     -0.00000
     15       8.0144     -0.00000
     16       9.4061      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9466      1.00000
      2      -6.9657      1.00000
      3      -5.5802      1.00000
      4      -3.7072      1.00000
      5      -1.1886      1.00000
      6       1.4361      1.00000
      7       4.3426     -0.00000
      8       5.4329     -0.00000
      9       5.8393     -0.00000
     10       6.4790     -0.00000
     11       6.7979     -0.00000
     12       7.3072     -0.00000
     13       7.7852     -0.00000
     14       7.8997     -0.00000
     15       8.0144     -0.00000
     16       9.4068      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9466      1.00000
      2      -6.9657      1.00000
      3      -5.5802      1.00000
      4      -3.7072      1.00000
      5      -1.1886      1.00000
      6       1.4361      1.00000
      7       4.3426     -0.00000
      8       5.4329     -0.00000
      9       5.8393     -0.00000
     10       6.4790     -0.00000
     11       6.7979     -0.00000
     12       7.3072     -0.00000
     13       7.7852     -0.00000
     14       7.8997     -0.00000
     15       8.0144     -0.00000
     16       9.4062      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.2054      1.00000
      2      -5.2197      1.00000
      3      -3.8294      1.00000
      4      -1.9711      1.00000
      5       0.4548      1.00000
      6       1.8891      1.00000
      7       2.7679      1.00205
      8       3.5176     -0.03242
      9       4.4317     -0.00000
     10       4.5832     -0.00000
     11       5.4846     -0.00000
     12       6.0617     -0.00000
     13       6.6796     -0.00000
     14       7.1668     -0.00000
     15       8.4661     -0.00000
     16       8.8337      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.2054      1.00000
      2      -5.2197      1.00000
      3      -3.8294      1.00000
      4      -1.9711      1.00000
      5       0.4548      1.00000
      6       1.8891      1.00000
      7       2.7679      1.00205
      8       3.5176     -0.03242
      9       4.4317     -0.00000
     10       4.5832     -0.00000
     11       5.4846     -0.00000
     12       6.0617     -0.00000
     13       6.6796     -0.00000
     14       7.1668     -0.00000
     15       8.4661     -0.00000
     16       8.8337      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.2054      1.00000
      2      -5.2197      1.00000
      3      -3.8294      1.00000
      4      -1.9711      1.00000
      5       0.4548      1.00000
      6       1.8891      1.00000
      7       2.7679      1.00205
      8       3.5176     -0.03242
      9       4.4317     -0.00000
     10       4.5832     -0.00000
     11       5.4846     -0.00000
     12       6.0617     -0.00000
     13       6.6796     -0.00000
     14       7.1668     -0.00000
     15       8.4661     -0.00000
     16       8.8327      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.2054      1.00000
      2      -5.2197      1.00000
      3      -3.8294      1.00000
      4      -1.9711      1.00000
      5       0.4548      1.00000
      6       1.8891      1.00000
      7       2.7679      1.00205
      8       3.5176     -0.03242
      9       4.4317     -0.00000
     10       4.5832     -0.00000
     11       5.4846     -0.00000
     12       6.0617     -0.00000
     13       6.6796     -0.00000
     14       7.1668     -0.00000
     15       8.4660     -0.00000
     16       8.8328      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.2054      1.00000
      2      -5.2197      1.00000
      3      -3.8294      1.00000
      4      -1.9711      1.00000
      5       0.4548      1.00000
      6       1.8891      1.00000
      7       2.7679      1.00205
      8       3.5176     -0.03242
      9       4.4317     -0.00000
     10       4.5832     -0.00000
     11       5.4846     -0.00000
     12       6.0617     -0.00000
     13       6.6796     -0.00000
     14       7.1668     -0.00000
     15       8.4661     -0.00000
     16       8.8346      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.2054      1.00000
      2      -5.2197      1.00000
      3      -3.8294      1.00000
      4      -1.9711      1.00000
      5       0.4548      1.00000
      6       1.8891      1.00000
      7       2.7679      1.00205
      8       3.5176     -0.03242
      9       4.4317     -0.00000
     10       4.5832     -0.00000
     11       5.4846     -0.00000
     12       6.0617     -0.00000
     13       6.6796     -0.00000
     14       7.1668     -0.00000
     15       8.4673     -0.00000
     16       8.8354      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9605      1.00000
      2      -2.9754      1.00000
      3      -1.6063      1.00000
      4      -1.2299      1.00000
      5      -0.3515      1.00000
      6       0.1798      1.00000
      7       1.3023      1.00000
      8       2.8170      1.00530
      9       3.1783      0.75277
     10       4.0604     -0.00000
     11       4.8278     -0.00000
     12       5.6193     -0.00000
     13       5.8971     -0.00000
     14       6.7822     -0.00000
     15       7.9246     -0.00000
     16       8.2754     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9605      1.00000
      2      -2.9754      1.00000
      3      -1.6063      1.00000
      4      -1.2299      1.00000
      5      -0.3515      1.00000
      6       0.1798      1.00000
      7       1.3023      1.00000
      8       2.8170      1.00530
      9       3.1783      0.75277
     10       4.0604     -0.00000
     11       4.8278     -0.00000
     12       5.6193     -0.00000
     13       5.8971     -0.00000
     14       6.7822     -0.00000
     15       7.9246     -0.00000
     16       8.3008     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9605      1.00000
      2      -2.9754      1.00000
      3      -1.6063      1.00000
      4      -1.2299      1.00000
      5      -0.3515      1.00000
      6       0.1798      1.00000
      7       1.3023      1.00000
      8       2.8170      1.00530
      9       3.1783      0.75277
     10       4.0604     -0.00000
     11       4.8278     -0.00000
     12       5.6193     -0.00000
     13       5.8971     -0.00000
     14       6.7822     -0.00000
     15       7.9246     -0.00000
     16       8.3246     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9605      1.00000
      2      -2.9754      1.00000
      3      -1.6063      1.00000
      4      -1.2299      1.00000
      5      -0.3515      1.00000
      6       0.1798      1.00000
      7       1.3023      1.00000
      8       2.8170      1.00530
      9       3.1783      0.75277
     10       4.0604     -0.00000
     11       4.8278     -0.00000
     12       5.6193     -0.00000
     13       5.8971     -0.00000
     14       6.7822     -0.00000
     15       7.9246     -0.00000
     16       8.2822     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9605      1.00000
      2      -2.9754      1.00000
      3      -1.6063      1.00000
      4      -1.2299      1.00000
      5      -0.3515      1.00000
      6       0.1798      1.00000
      7       1.3023      1.00000
      8       2.8170      1.00530
      9       3.1783      0.75278
     10       4.0604     -0.00000
     11       4.8278     -0.00000
     12       5.6193     -0.00000
     13       5.8971     -0.00000
     14       6.7822     -0.00000
     15       7.9246     -0.00000
     16       8.2755     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9605      1.00000
      2      -2.9754      1.00000
      3      -1.6063      1.00000
      4      -1.2299      1.00000
      5      -0.3515      1.00000
      6       0.1798      1.00000
      7       1.3023      1.00000
      8       2.8170      1.00530
      9       3.1783      0.75277
     10       4.0604     -0.00000
     11       4.8278     -0.00000
     12       5.6193     -0.00000
     13       5.8971     -0.00000
     14       6.7822     -0.00000
     15       7.9246     -0.00000
     16       8.3406     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.2078      1.00000
      2      -3.2232      1.00000
      3      -1.8420      1.00000
      4      -0.0658      1.00000
      5       1.1865      1.00000
      6       1.1933      1.00000
      7       1.7578      1.00000
      8       2.1601      1.00000
      9       2.9206      1.02298
     10       3.4298     -0.01762
     11       4.2066     -0.00000
     12       5.3082     -0.00000
     13       5.3517     -0.00000
     14       6.0187     -0.00000
     15       7.8881     -0.00000
     16       7.9369     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.2078      1.00000
      2      -3.2232      1.00000
      3      -1.8420      1.00000
      4      -0.0658      1.00000
      5       1.1865      1.00000
      6       1.1933      1.00000
      7       1.7578      1.00000
      8       2.1601      1.00000
      9       2.9206      1.02298
     10       3.4298     -0.01762
     11       4.2066     -0.00000
     12       5.3082     -0.00000
     13       5.3517     -0.00000
     14       6.0187     -0.00000
     15       7.8881     -0.00000
     16       7.9369     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.2078      1.00000
      2      -3.2232      1.00000
      3      -1.8420      1.00000
      4      -0.0658      1.00000
      5       1.1865      1.00000
      6       1.1933      1.00000
      7       1.7578      1.00000
      8       2.1601      1.00000
      9       2.9206      1.02298
     10       3.4298     -0.01763
     11       4.2066     -0.00000
     12       5.3082     -0.00000
     13       5.3517     -0.00000
     14       6.0187     -0.00000
     15       7.8883     -0.00000
     16       7.9369     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.7300      1.00000
      2      -1.7009      1.00000
      3      -0.7749      1.00000
      4      -0.7351      1.00000
      5       0.3583      1.00000
      6       0.7271      1.00000
      7       0.9855      1.00000
      8       1.7634      1.00000
      9       2.3158      1.00000
     10       2.5788      1.00001
     11       3.9089     -0.00001
     12       5.2105     -0.00000
     13       5.4596     -0.00000
     14       5.6157     -0.00000
     15       7.3070     -0.00000
     16       7.6384     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7300      1.00000
      2      -1.7009      1.00000
      3      -0.7749      1.00000
      4      -0.7351      1.00000
      5       0.3583      1.00000
      6       0.7271      1.00000
      7       0.9855      1.00000
      8       1.7634      1.00000
      9       2.3158      1.00000
     10       2.5788      1.00001
     11       3.9089     -0.00001
     12       5.2105     -0.00000
     13       5.4596     -0.00000
     14       5.6157     -0.00000
     15       7.3070     -0.00000
     16       7.6460     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7300      1.00000
      2      -1.7009      1.00000
      3      -0.7749      1.00000
      4      -0.7351      1.00000
      5       0.3583      1.00000
      6       0.7271      1.00000
      7       0.9855      1.00000
      8       1.7634      1.00000
      9       2.3158      1.00000
     10       2.5788      1.00001
     11       3.9089     -0.00001
     12       5.2105     -0.00000
     13       5.4596     -0.00000
     14       5.6157     -0.00000
     15       7.3070     -0.00000
     16       7.6417     -0.00000
 Fermi energy:         3.2409986384

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9210      1.00000
      2      -9.9492      1.00000
      3      -8.5785      1.00000
      4      -6.7168      1.00000
      5      -4.2263      1.00000
      6      -1.5025      1.00000
      7       1.7985      1.00000
      8       4.6965     -0.00000
      9       5.3675     -0.00000
     10       7.9187     -0.00000
     11       8.0203     -0.00000
     12      11.8924      0.00000
     13      12.2199      0.00000
     14      16.0244      0.00000
     15      16.0304      0.00000
     16      16.0432      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6733      1.00000
      2      -9.7009      1.00000
      3      -8.3289      1.00000
      4      -6.4654      1.00000
      5      -3.9695      1.00000
      6      -1.2517      1.00000
      7       2.0526      1.00000
      8       4.9143     -0.00000
      9       5.5751     -0.00000
     10       8.1178     -0.00000
     11       8.2157     -0.00000
     12      12.0244      0.00000
     13      12.3129      0.00000
     14      12.8013      0.00000
     15      13.5945      0.00000
     16      14.1407      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6733      1.00000
      2      -9.7009      1.00000
      3      -8.3289      1.00000
      4      -6.4654      1.00000
      5      -3.9695      1.00000
      6      -1.2517      1.00000
      7       2.0526      1.00000
      8       4.9143     -0.00000
      9       5.5751     -0.00000
     10       8.1178     -0.00000
     11       8.2157     -0.00000
     12      12.0244      0.00000
     13      12.3129      0.00000
     14      12.8013      0.00000
     15      13.5945      0.00000
     16      14.1400      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6733      1.00000
      2      -9.7009      1.00000
      3      -8.3289      1.00000
      4      -6.4654      1.00000
      5      -3.9695      1.00000
      6      -1.2517      1.00000
      7       2.0526      1.00000
      8       4.9143     -0.00000
      9       5.5751     -0.00000
     10       8.1178     -0.00000
     11       8.2157     -0.00000
     12      12.0244      0.00000
     13      12.3129      0.00000
     14      12.8013      0.00000
     15      13.5945      0.00000
     16      14.1402      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9304      1.00000
      2      -8.9558      1.00000
      3      -7.5800      1.00000
      4      -5.7118      1.00000
      5      -3.2023      1.00000
      6      -0.5029      1.00000
      7       2.7870      1.00302
      8       5.5376     -0.00000
      9       6.1885     -0.00000
     10       8.3732     -0.00000
     11       8.7565      0.00000
     12       9.2696      0.00000
     13       9.7188      0.00000
     14      10.8034      0.00000
     15      12.2732      0.00000
     16      12.6228      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9304      1.00000
      2      -8.9558      1.00000
      3      -7.5800      1.00000
      4      -5.7118      1.00000
      5      -3.2023      1.00000
      6      -0.5029      1.00000
      7       2.7870      1.00302
      8       5.5376     -0.00000
      9       6.1885     -0.00000
     10       8.3732     -0.00000
     11       8.7565      0.00000
     12       9.2696      0.00000
     13       9.7188      0.00000
     14      10.8034      0.00000
     15      12.2729      0.00000
     16      12.6262      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9304      1.00000
      2      -8.9558      1.00000
      3      -7.5800      1.00000
      4      -5.7118      1.00000
      5      -3.2023      1.00000
      6      -0.5029      1.00000
      7       2.7870      1.00302
      8       5.5376     -0.00000
      9       6.1885     -0.00000
     10       8.3732     -0.00000
     11       8.7565      0.00000
     12       9.2696      0.00000
     13       9.7188      0.00000
     14      10.8034      0.00000
     15      12.2729      0.00000
     16      12.6261      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6913      1.00000
      2      -7.7126      1.00000
      3      -6.3305      1.00000
      4      -4.4575      1.00000
      5      -1.9366      1.00000
      6       0.7190      1.00000
      7       3.7739     -0.00054
      8       4.9974     -0.00000
      9       5.9626     -0.00000
     10       6.7298     -0.00000
     11       7.1830     -0.00000
     12       7.3367     -0.00000
     13       8.7963      0.00000
     14       9.7306      0.00000
     15       9.9803      0.00000
     16      10.8863      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6913      1.00000
      2      -7.7126      1.00000
      3      -6.3305      1.00000
      4      -4.4575      1.00000
      5      -1.9366      1.00000
      6       0.7190      1.00000
      7       3.7739     -0.00054
      8       4.9974     -0.00000
      9       5.9626     -0.00000
     10       6.7298     -0.00000
     11       7.1830     -0.00000
     12       7.3367     -0.00000
     13       8.7963      0.00000
     14       9.7306      0.00000
     15       9.9803      0.00000
     16      10.8863      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6913      1.00000
      2      -7.7126      1.00000
      3      -6.3305      1.00000
      4      -4.4575      1.00000
      5      -1.9366      1.00000
      6       0.7190      1.00000
      7       3.7739     -0.00054
      8       4.9974     -0.00000
      9       5.9626     -0.00000
     10       6.7298     -0.00000
     11       7.1830     -0.00000
     12       7.3367     -0.00000
     13       8.7963      0.00000
     14       9.7306      0.00000
     15       9.9803      0.00000
     16      10.8863      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9535      1.00000
      2      -5.9683      1.00000
      3      -4.5796      1.00000
      4      -2.7123      1.00000
      5      -0.2590      1.00000
      6       1.1603      1.00000
      7       2.0903      1.00000
      8       2.8651      1.01152
      9       3.7701     -0.00060
     10       5.4632     -0.00000
     11       5.7485     -0.00000
     12       7.7450     -0.00000
     13       8.2253     -0.00000
     14       8.6925     -0.00000
     15       9.9687      0.00000
     16      10.7020      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9535      1.00000
      2      -5.9683      1.00000
      3      -4.5796      1.00000
      4      -2.7123      1.00000
      5      -0.2590      1.00000
      6       1.1603      1.00000
      7       2.0903      1.00000
      8       2.8651      1.01152
      9       3.7701     -0.00060
     10       5.4632     -0.00000
     11       5.7485     -0.00000
     12       7.7450     -0.00000
     13       8.2253     -0.00000
     14       8.6925     -0.00000
     15       9.9687      0.00000
     16      10.7810      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9535      1.00000
      2      -5.9683      1.00000
      3      -4.5796      1.00000
      4      -2.7123      1.00000
      5      -0.2590      1.00000
      6       1.1603      1.00000
      7       2.0903      1.00000
      8       2.8651      1.01152
      9       3.7701     -0.00060
     10       5.4632     -0.00000
     11       5.7485     -0.00000
     12       7.7450     -0.00000
     13       8.2253     -0.00000
     14       8.6925     -0.00000
     15       9.9687      0.00000
     16      10.9126      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7133      1.00000
      2      -3.7233      1.00000
      3      -2.3484      1.00000
      4      -1.9831      1.00000
      5      -1.0844      1.00000
      6      -0.5374      1.00000
      7       0.5758      1.00000
      8       2.1921      1.00000
      9       2.5968      1.00003
     10       4.6684     -0.00000
     11       4.8957     -0.00000
     12       7.1664     -0.00000
     13       7.6755     -0.00000
     14       9.8150      0.00000
     15       9.9941      0.00000
     16      10.4875      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7133      1.00000
      2      -3.7233      1.00000
      3      -2.3484      1.00000
      4      -1.9831      1.00000
      5      -1.0844      1.00000
      6      -0.5374      1.00000
      7       0.5758      1.00000
      8       2.1921      1.00000
      9       2.5968      1.00003
     10       4.6684     -0.00000
     11       4.8957     -0.00000
     12       7.1664     -0.00000
     13       7.6755     -0.00000
     14       9.8150      0.00000
     15       9.9940      0.00000
     16      10.2823      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7133      1.00000
      2      -3.7233      1.00000
      3      -2.3484      1.00000
      4      -1.9831      1.00000
      5      -1.0844      1.00000
      6      -0.5374      1.00000
      7       0.5758      1.00000
      8       2.1921      1.00000
      9       2.5968      1.00003
     10       4.6684     -0.00000
     11       4.8957     -0.00000
     12       7.1664     -0.00000
     13       7.6755     -0.00000
     14       9.8150      0.00000
     15       9.9940      0.00000
     16      10.4995      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1781      1.00000
      2      -9.2042      1.00000
      3      -7.8297      1.00000
      4      -5.9630      1.00000
      5      -3.4576      1.00000
      6      -0.7516      1.00000
      7       2.5478      1.00001
      8       5.3390     -0.00000
      9       5.9869     -0.00000
     10       8.4953     -0.00000
     11       8.5672     -0.00000
     12      10.9465      0.00000
     13      10.9866      0.00000
     14      11.5242      0.00000
     15      11.6841      0.00000
     16      12.5499      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1781      1.00000
      2      -9.2042      1.00000
      3      -7.8297      1.00000
      4      -5.9630      1.00000
      5      -3.4576      1.00000
      6      -0.7516      1.00000
      7       2.5478      1.00001
      8       5.3390     -0.00000
      9       5.9869     -0.00000
     10       8.4953     -0.00000
     11       8.5672     -0.00000
     12      10.9465      0.00000
     13      10.9866      0.00000
     14      11.5242      0.00000
     15      11.6841      0.00000
     16      12.5606      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1781      1.00000
      2      -9.2042      1.00000
      3      -7.8297      1.00000
      4      -5.9630      1.00000
      5      -3.4576      1.00000
      6      -0.7516      1.00000
      7       2.5478      1.00001
      8       5.3390     -0.00000
      9       5.9869     -0.00000
     10       8.4953     -0.00000
     11       8.5672     -0.00000
     12      10.9465      0.00000
     13      10.9866      0.00000
     14      11.5242      0.00000
     15      11.6841      0.00000
     16      12.5365      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1871      1.00000
      2      -8.2101      1.00000
      3      -6.8305      1.00000
      4      -4.9590      1.00000
      5      -2.4404      1.00000
      6       0.2379      1.00000
      7       3.4705     -0.03439
      8       6.0160     -0.00000
      9       6.7287     -0.00000
     10       7.2678     -0.00000
     11       7.9112     -0.00000
     12       8.9486      0.00000
     13       9.1577      0.00000
     14       9.6016      0.00000
     15       9.8016      0.00000
     16      10.2461      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1871      1.00000
      2      -8.2101      1.00000
      3      -6.8305      1.00000
      4      -4.9590      1.00000
      5      -2.4404      1.00000
      6       0.2379      1.00000
      7       3.4705     -0.03439
      8       6.0160     -0.00000
      9       6.7287     -0.00000
     10       7.2678     -0.00000
     11       7.9112     -0.00000
     12       8.9486      0.00000
     13       9.1577      0.00000
     14       9.6016      0.00000
     15       9.8016      0.00000
     16      10.2461      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1871      1.00000
      2      -8.2101      1.00000
      3      -6.8305      1.00000
      4      -4.9590      1.00000
      5      -2.4404      1.00000
      6       0.2379      1.00000
      7       3.4705     -0.03439
      8       6.0160     -0.00000
      9       6.7287     -0.00000
     10       7.2678     -0.00000
     11       7.9112     -0.00000
     12       8.9486      0.00000
     13       9.1577      0.00000
     14       9.6016      0.00000
     15       9.8016      0.00000
     16      10.2461      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1871      1.00000
      2      -8.2101      1.00000
      3      -6.8305      1.00000
      4      -4.9590      1.00000
      5      -2.4404      1.00000
      6       0.2379      1.00000
      7       3.4705     -0.03439
      8       6.0160     -0.00000
      9       6.7287     -0.00000
     10       7.2678     -0.00000
     11       7.9112     -0.00000
     12       8.9486      0.00000
     13       9.1577      0.00000
     14       9.6016      0.00000
     15       9.8016      0.00000
     16      10.2461      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1871      1.00000
      2      -8.2101      1.00000
      3      -6.8305      1.00000
      4      -4.9590      1.00000
      5      -2.4404      1.00000
      6       0.2379      1.00000
      7       3.4705     -0.03439
      8       6.0160     -0.00000
      9       6.7287     -0.00000
     10       7.2678     -0.00000
     11       7.9112     -0.00000
     12       8.9486      0.00000
     13       9.1577      0.00000
     14       9.6016      0.00000
     15       9.8016      0.00000
     16      10.2461      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1871      1.00000
      2      -8.2101      1.00000
      3      -6.8305      1.00000
      4      -4.9590      1.00000
      5      -2.4404      1.00000
      6       0.2379      1.00000
      7       3.4705     -0.03439
      8       6.0160     -0.00000
      9       6.7287     -0.00000
     10       7.2678     -0.00000
     11       7.9112     -0.00000
     12       8.9486      0.00000
     13       9.1577      0.00000
     14       9.6016      0.00000
     15       9.8016      0.00000
     16      10.2461      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6985      1.00000
      2      -6.7165      1.00000
      3      -5.3300      1.00000
      4      -3.4574      1.00000
      5      -0.9460      1.00000
      6       1.6232      1.00000
      7       3.1498      0.84618
      8       4.2140     -0.00000
      9       5.1624     -0.00000
     10       5.6046     -0.00000
     11       7.1586     -0.00000
     12       7.5099     -0.00000
     13       8.0490     -0.00000
     14       8.4778     -0.00000
     15       9.0304      0.00000
     16       9.6550      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6985      1.00000
      2      -6.7165      1.00000
      3      -5.3300      1.00000
      4      -3.4574      1.00000
      5      -0.9460      1.00000
      6       1.6232      1.00000
      7       3.1498      0.84618
      8       4.2140     -0.00000
      9       5.1624     -0.00000
     10       5.6046     -0.00000
     11       7.1586     -0.00000
     12       7.5099     -0.00000
     13       8.0490     -0.00000
     14       8.4778     -0.00000
     15       9.0304      0.00000
     16       9.6550      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6985      1.00000
      2      -6.7165      1.00000
      3      -5.3300      1.00000
      4      -3.4574      1.00000
      5      -0.9460      1.00000
      6       1.6232      1.00000
      7       3.1498      0.84618
      8       4.2140     -0.00000
      9       5.1624     -0.00000
     10       5.6046     -0.00000
     11       7.1586     -0.00000
     12       7.5099     -0.00000
     13       8.0490     -0.00000
     14       8.4778     -0.00000
     15       9.0304      0.00000
     16       9.6550      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6985      1.00000
      2      -6.7165      1.00000
      3      -5.3300      1.00000
      4      -3.4574      1.00000
      5      -0.9460      1.00000
      6       1.6232      1.00000
      7       3.1498      0.84618
      8       4.2140     -0.00000
      9       5.1624     -0.00000
     10       5.6046     -0.00000
     11       7.1586     -0.00000
     12       7.5099     -0.00000
     13       8.0490     -0.00000
     14       8.4778     -0.00000
     15       9.0304      0.00000
     16       9.6550      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6985      1.00000
      2      -6.7165      1.00000
      3      -5.3300      1.00000
      4      -3.4574      1.00000
      5      -0.9460      1.00000
      6       1.6232      1.00000
      7       3.1498      0.84618
      8       4.2140     -0.00000
      9       5.1624     -0.00000
     10       5.6046     -0.00000
     11       7.1586     -0.00000
     12       7.5099     -0.00000
     13       8.0490     -0.00000
     14       8.4778     -0.00000
     15       9.0304      0.00000
     16       9.6550      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6985      1.00000
      2      -6.7165      1.00000
      3      -5.3300      1.00000
      4      -3.4574      1.00000
      5      -0.9460      1.00000
      6       1.6232      1.00000
      7       3.1498      0.84618
      8       4.2140     -0.00000
      9       5.1624     -0.00000
     10       5.6046     -0.00000
     11       7.1586     -0.00000
     12       7.5099     -0.00000
     13       8.0490     -0.00000
     14       8.4778     -0.00000
     15       9.0304      0.00000
     16       9.6550      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.7086      1.00000
      2      -4.7204      1.00000
      3      -3.3320      1.00000
      4      -1.4968      1.00000
      5      -0.2895      1.00000
      6       0.4697      1.00000
      7       1.3403      1.00000
      8       2.4143      1.00000
      9       3.7944     -0.00033
     10       4.0904     -0.00000
     11       6.2669     -0.00000
     12       6.7397     -0.00000
     13       7.6952     -0.00000
     14       8.4552     -0.00000
     15       8.9451      0.00000
     16       9.4069      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.7086      1.00000
      2      -4.7204      1.00000
      3      -3.3320      1.00000
      4      -1.4968      1.00000
      5      -0.2895      1.00000
      6       0.4697      1.00000
      7       1.3403      1.00000
      8       2.4143      1.00000
      9       3.7944     -0.00033
     10       4.0904     -0.00000
     11       6.2669     -0.00000
     12       6.7397     -0.00000
     13       7.6952     -0.00000
     14       8.4552     -0.00000
     15       8.9451      0.00000
     16       9.4273      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.7086      1.00000
      2      -4.7204      1.00000
      3      -3.3320      1.00000
      4      -1.4968      1.00000
      5      -0.2895      1.00000
      6       0.4697      1.00000
      7       1.3403      1.00000
      8       2.4143      1.00000
      9       3.7944     -0.00033
     10       4.0904     -0.00000
     11       6.2669     -0.00000
     12       6.7397     -0.00000
     13       7.6952     -0.00000
     14       8.4552     -0.00000
     15       8.9451      0.00000
     16       9.4068      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.7086      1.00000
      2      -4.7204      1.00000
      3      -3.3320      1.00000
      4      -1.4968      1.00000
      5      -0.2895      1.00000
      6       0.4697      1.00000
      7       1.3403      1.00000
      8       2.4143      1.00000
      9       3.7944     -0.00033
     10       4.0904     -0.00000
     11       6.2669     -0.00000
     12       6.7397     -0.00000
     13       7.6952     -0.00000
     14       8.4552     -0.00000
     15       8.9451      0.00000
     16       9.4069      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.7086      1.00000
      2      -4.7204      1.00000
      3      -3.3320      1.00000
      4      -1.4968      1.00000
      5      -0.2895      1.00000
      6       0.4697      1.00000
      7       1.3403      1.00000
      8       2.4143      1.00000
      9       3.7944     -0.00033
     10       4.0904     -0.00000
     11       6.2669     -0.00000
     12       6.7397     -0.00000
     13       7.6952     -0.00000
     14       8.4552     -0.00000
     15       8.9451      0.00000
     16       9.4071      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.7086      1.00000
      2      -4.7204      1.00000
      3      -3.3320      1.00000
      4      -1.4968      1.00000
      5      -0.2895      1.00000
      6       0.4697      1.00000
      7       1.3403      1.00000
      8       2.4143      1.00000
      9       3.7944     -0.00033
     10       4.0904     -0.00000
     11       6.2669     -0.00000
     12       6.7397     -0.00000
     13       7.6952     -0.00000
     14       8.4552     -0.00000
     15       8.9451      0.00000
     16       9.4093      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.2312      1.00000
      2      -3.2054      1.00000
      3      -2.2376      1.00000
      4      -2.2358      1.00000
      5      -1.0920      1.00000
      6      -0.6964      1.00000
      7       0.8167      1.00000
      8       1.5818      1.00000
      9       3.6082     -0.01312
     10       3.7657     -0.00066
     11       5.8268     -0.00000
     12       6.2251     -0.00000
     13       7.3514     -0.00000
     14       8.1789     -0.00000
     15       9.0457      0.00000
     16       9.3154      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2312      1.00000
      2      -3.2054      1.00000
      3      -2.2376      1.00000
      4      -2.2358      1.00000
      5      -1.0920      1.00000
      6      -0.6964      1.00000
      7       0.8167      1.00000
      8       1.5818      1.00000
      9       3.6082     -0.01312
     10       3.7657     -0.00066
     11       5.8268     -0.00000
     12       6.2251     -0.00000
     13       7.3514     -0.00000
     14       8.1789     -0.00000
     15       9.0457      0.00000
     16       9.3154      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2312      1.00000
      2      -3.2054      1.00000
      3      -2.2376      1.00000
      4      -2.2358      1.00000
      5      -1.0920      1.00000
      6      -0.6964      1.00000
      7       0.8167      1.00000
      8       1.5818      1.00000
      9       3.6082     -0.01312
     10       3.7657     -0.00066
     11       5.8268     -0.00000
     12       6.2251     -0.00000
     13       7.3514     -0.00000
     14       8.1789     -0.00000
     15       9.0457      0.00000
     16       9.3153      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9466      1.00000
      2      -6.9657      1.00000
      3      -5.5802      1.00000
      4      -3.7072      1.00000
      5      -1.1886      1.00000
      6       1.4361      1.00000
      7       4.3426     -0.00000
      8       5.4329     -0.00000
      9       5.8393     -0.00000
     10       6.4790     -0.00000
     11       6.7979     -0.00000
     12       7.3072     -0.00000
     13       7.7852     -0.00000
     14       7.8997     -0.00000
     15       8.0144     -0.00000
     16       9.4179      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9466      1.00000
      2      -6.9657      1.00000
      3      -5.5802      1.00000
      4      -3.7072      1.00000
      5      -1.1886      1.00000
      6       1.4361      1.00000
      7       4.3426     -0.00000
      8       5.4329     -0.00000
      9       5.8393     -0.00000
     10       6.4790     -0.00000
     11       6.7979     -0.00000
     12       7.3072     -0.00000
     13       7.7852     -0.00000
     14       7.8997     -0.00000
     15       8.0144     -0.00000
     16       9.4154      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9466      1.00000
      2      -6.9657      1.00000
      3      -5.5802      1.00000
      4      -3.7072      1.00000
      5      -1.1886      1.00000
      6       1.4361      1.00000
      7       4.3426     -0.00000
      8       5.4329     -0.00000
      9       5.8393     -0.00000
     10       6.4790     -0.00000
     11       6.7979     -0.00000
     12       7.3072     -0.00000
     13       7.7852     -0.00000
     14       7.8997     -0.00000
     15       8.0144     -0.00000
     16       9.4062      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.2054      1.00000
      2      -5.2197      1.00000
      3      -3.8294      1.00000
      4      -1.9711      1.00000
      5       0.4548      1.00000
      6       1.8891      1.00000
      7       2.7679      1.00205
      8       3.5176     -0.03242
      9       4.4317     -0.00000
     10       4.5832     -0.00000
     11       5.4846     -0.00000
     12       6.0617     -0.00000
     13       6.6796     -0.00000
     14       7.1668     -0.00000
     15       8.4661     -0.00000
     16       8.8329      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.2054      1.00000
      2      -5.2197      1.00000
      3      -3.8294      1.00000
      4      -1.9711      1.00000
      5       0.4548      1.00000
      6       1.8891      1.00000
      7       2.7679      1.00205
      8       3.5176     -0.03242
      9       4.4317     -0.00000
     10       4.5832     -0.00000
     11       5.4846     -0.00000
     12       6.0617     -0.00000
     13       6.6796     -0.00000
     14       7.1668     -0.00000
     15       8.4662     -0.00000
     16       8.8333      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.2054      1.00000
      2      -5.2197      1.00000
      3      -3.8294      1.00000
      4      -1.9711      1.00000
      5       0.4548      1.00000
      6       1.8891      1.00000
      7       2.7679      1.00205
      8       3.5176     -0.03242
      9       4.4317     -0.00000
     10       4.5832     -0.00000
     11       5.4846     -0.00000
     12       6.0617     -0.00000
     13       6.6796     -0.00000
     14       7.1668     -0.00000
     15       8.4663     -0.00000
     16       8.8343      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.2054      1.00000
      2      -5.2197      1.00000
      3      -3.8294      1.00000
      4      -1.9711      1.00000
      5       0.4548      1.00000
      6       1.8891      1.00000
      7       2.7679      1.00205
      8       3.5176     -0.03242
      9       4.4317     -0.00000
     10       4.5832     -0.00000
     11       5.4846     -0.00000
     12       6.0617     -0.00000
     13       6.6796     -0.00000
     14       7.1668     -0.00000
     15       8.4661     -0.00000
     16       8.8328      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.2054      1.00000
      2      -5.2197      1.00000
      3      -3.8294      1.00000
      4      -1.9711      1.00000
      5       0.4548      1.00000
      6       1.8891      1.00000
      7       2.7679      1.00205
      8       3.5176     -0.03242
      9       4.4317     -0.00000
     10       4.5832     -0.00000
     11       5.4846     -0.00000
     12       6.0617     -0.00000
     13       6.6796     -0.00000
     14       7.1668     -0.00000
     15       8.4661     -0.00000
     16       8.8432      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.2054      1.00000
      2      -5.2197      1.00000
      3      -3.8294      1.00000
      4      -1.9711      1.00000
      5       0.4548      1.00000
      6       1.8891      1.00000
      7       2.7679      1.00205
      8       3.5176     -0.03242
      9       4.4317     -0.00000
     10       4.5832     -0.00000
     11       5.4846     -0.00000
     12       6.0617     -0.00000
     13       6.6796     -0.00000
     14       7.1668     -0.00000
     15       8.4661     -0.00000
     16       8.8328      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9605      1.00000
      2      -2.9754      1.00000
      3      -1.6063      1.00000
      4      -1.2299      1.00000
      5      -0.3515      1.00000
      6       0.1798      1.00000
      7       1.3023      1.00000
      8       2.8170      1.00530
      9       3.1783      0.75277
     10       4.0604     -0.00000
     11       4.8278     -0.00000
     12       5.6193     -0.00000
     13       5.8971     -0.00000
     14       6.7822     -0.00000
     15       7.9246     -0.00000
     16       8.2775     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9605      1.00000
      2      -2.9754      1.00000
      3      -1.6063      1.00000
      4      -1.2299      1.00000
      5      -0.3515      1.00000
      6       0.1798      1.00000
      7       1.3023      1.00000
      8       2.8170      1.00530
      9       3.1783      0.75278
     10       4.0604     -0.00000
     11       4.8278     -0.00000
     12       5.6193     -0.00000
     13       5.8971     -0.00000
     14       6.7822     -0.00000
     15       7.9246     -0.00000
     16       8.2782     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9605      1.00000
      2      -2.9754      1.00000
      3      -1.6063      1.00000
      4      -1.2299      1.00000
      5      -0.3515      1.00000
      6       0.1798      1.00000
      7       1.3023      1.00000
      8       2.8170      1.00530
      9       3.1783      0.75277
     10       4.0604     -0.00000
     11       4.8278     -0.00000
     12       5.6193     -0.00000
     13       5.8971     -0.00000
     14       6.7822     -0.00000
     15       7.9246     -0.00000
     16       8.2753     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9605      1.00000
      2      -2.9754      1.00000
      3      -1.6063      1.00000
      4      -1.2299      1.00000
      5      -0.3515      1.00000
      6       0.1798      1.00000
      7       1.3023      1.00000
      8       2.8170      1.00530
      9       3.1783      0.75277
     10       4.0604     -0.00000
     11       4.8278     -0.00000
     12       5.6193     -0.00000
     13       5.8971     -0.00000
     14       6.7822     -0.00000
     15       7.9246     -0.00000
     16       8.3451     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9605      1.00000
      2      -2.9754      1.00000
      3      -1.6063      1.00000
      4      -1.2299      1.00000
      5      -0.3515      1.00000
      6       0.1798      1.00000
      7       1.3023      1.00000
      8       2.8170      1.00530
      9       3.1783      0.75277
     10       4.0604     -0.00000
     11       4.8278     -0.00000
     12       5.6193     -0.00000
     13       5.8971     -0.00000
     14       6.7822     -0.00000
     15       7.9246     -0.00000
     16       8.3024     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9605      1.00000
      2      -2.9754      1.00000
      3      -1.6063      1.00000
      4      -1.2299      1.00000
      5      -0.3515      1.00000
      6       0.1798      1.00000
      7       1.3023      1.00000
      8       2.8170      1.00530
      9       3.1783      0.75278
     10       4.0604     -0.00000
     11       4.8278     -0.00000
     12       5.6193     -0.00000
     13       5.8971     -0.00000
     14       6.7822     -0.00000
     15       7.9246     -0.00000
     16       8.2820     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.2078      1.00000
      2      -3.2232      1.00000
      3      -1.8420      1.00000
      4      -0.0658      1.00000
      5       1.1865      1.00000
      6       1.1933      1.00000
      7       1.7578      1.00000
      8       2.1601      1.00000
      9       2.9206      1.02298
     10       3.4298     -0.01762
     11       4.2066     -0.00000
     12       5.3082     -0.00000
     13       5.3517     -0.00000
     14       6.0187     -0.00000
     15       7.8882     -0.00000
     16       7.9369     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.2078      1.00000
      2      -3.2232      1.00000
      3      -1.8420      1.00000
      4      -0.0658      1.00000
      5       1.1865      1.00000
      6       1.1933      1.00000
      7       1.7578      1.00000
      8       2.1601      1.00000
      9       2.9206      1.02298
     10       3.4298     -0.01762
     11       4.2066     -0.00000
     12       5.3082     -0.00000
     13       5.3517     -0.00000
     14       6.0187     -0.00000
     15       7.8880     -0.00000
     16       7.9369     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.2078      1.00000
      2      -3.2232      1.00000
      3      -1.8420      1.00000
      4      -0.0658      1.00000
      5       1.1865      1.00000
      6       1.1933      1.00000
      7       1.7578      1.00000
      8       2.1601      1.00000
      9       2.9206      1.02298
     10       3.4298     -0.01762
     11       4.2066     -0.00000
     12       5.3082     -0.00000
     13       5.3517     -0.00000
     14       6.0187     -0.00000
     15       7.8882     -0.00000
     16       7.9369     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.7300      1.00000
      2      -1.7009      1.00000
      3      -0.7749      1.00000
      4      -0.7351      1.00000
      5       0.3583      1.00000
      6       0.7271      1.00000
      7       0.9855      1.00000
      8       1.7634      1.00000
      9       2.3158      1.00000
     10       2.5788      1.00001
     11       3.9089     -0.00001
     12       5.2105     -0.00000
     13       5.4596     -0.00000
     14       5.6157     -0.00000
     15       7.3070     -0.00000
     16       7.6425     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7300      1.00000
      2      -1.7009      1.00000
      3      -0.7749      1.00000
      4      -0.7351      1.00000
      5       0.3583      1.00000
      6       0.7271      1.00000
      7       0.9855      1.00000
      8       1.7634      1.00000
      9       2.3158      1.00000
     10       2.5788      1.00001
     11       3.9089     -0.00001
     12       5.2105     -0.00000
     13       5.4596     -0.00000
     14       5.6157     -0.00000
     15       7.3070     -0.00000
     16       7.6385     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7300      1.00000
      2      -1.7009      1.00000
      3      -0.7749      1.00000
      4      -0.7351      1.00000
      5       0.3583      1.00000
      6       0.7271      1.00000
      7       0.9855      1.00000
      8       1.7634      1.00000
      9       2.3158      1.00000
     10       2.5788      1.00001
     11       3.9089     -0.00001
     12       5.2105     -0.00000
     13       5.4596     -0.00000
     14       5.6157     -0.00000
     15       7.3070     -0.00000
     16       7.6392     -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
  8.064  13.765  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.765  23.490  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.765   0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.765  23.490  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
  0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.256 -62.093   0.000  -0.083   0.000  -0.000  -0.022  -0.000
-62.093  33.164  -0.000   0.035  -0.000   0.000   0.013   0.000
  0.000  -0.000   2.115   0.000  -0.000  -0.328  -0.000   0.000
 -0.083   0.035   0.000   1.661   0.000  -0.000  -0.255  -0.000
  0.000  -0.000  -0.000   0.000   2.115   0.000  -0.000  -0.328
 -0.000   0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
 -0.022   0.013  -0.000  -0.255  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.328  -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      0.0011: real time      0.0011
    FORHF :  cpu time    201.6239: real time    202.3711
    FORNL :  cpu time      0.2600: real time      0.2618
    FORCOR:  cpu time      1.2541: real time      1.2571
    OFIELD:  cpu time      0.0002: real time      0.0002

 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
 -----------------------------------------------------------------------------------------------
   0.148E-05 0.376E-05 0.184E+03   0.505E-13 0.259E-13 -.183E+03   -.146E-05 -.425E-05 -.122E+01
   -.635E-06 -.240E-05 0.928E+02   0.161E-14 0.361E-14 -.929E+02   -.176E-06 0.222E-05 0.184E+00
   0.182E-05 0.204E-05 -.635E+00   -.150E-12 -.870E-13 0.615E+00   -.139E-05 -.316E-05 0.935E-02
   0.149E-05 0.569E-06 -.940E+02   0.145E-12 0.840E-13 0.939E+02   -.224E-05 -.799E-06 0.566E-01
   -.378E-05 0.214E-05 -.183E+03   -.435E-13 -.231E-13 0.182E+03   0.471E-05 -.192E-05 0.972E+00
 -----------------------------------------------------------------------------------------------
   0.132E-05 0.697E-05 -.345E-01   0.439E-14 0.346E-14 0.284E-13   -.560E-06 -.791E-05 -.510E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000000     -0.079071
      0.00000      0.00000      2.33311        -0.000000      0.000000      0.087786
      1.42873      0.82488      4.62793         0.000001     -0.000001     -0.003504
      2.85746      1.64976      6.92508        -0.000001     -0.000000     -0.004186
      0.00000      0.00000      9.30570         0.000001      0.000001     -0.001025
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001     -0.034569


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88882194 eV

  energy  without entropy=      -13.89073691  energy(sigma->0) =      -13.88946026
 
 d Force = 0.3064172E-04[ 0.982E-05, 0.515E-04]  d Energy =-0.1254615E-04 0.432E-04
 d Force = 0.3498405E+00[ 0.349E+00, 0.350E+00]  d Ewald  = 0.3498405E+00-0.102E-07


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


    POTLOK:  cpu time      1.2525: real time      1.2556


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.149E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.9550
 eigenvalue spectrum of G is  5.9550


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time   3012.1825: real time   3023.8386
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    66565. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2581. kBytes
   fftplans  :       4459. kBytes
   grid      :       3201. kBytes
   one-center:         12. kBytes
   HF        :          4. kBytes
   nonlr-proj:       7663. kBytes
   wavefun   :      15552. kBytes
   fock_wrk  :       3093. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    81160.109
                            User time (sec):    75103.696
                          System time (sec):     6056.410
                         Elapsed time (sec):    81474.257
  
                   Maximum memory used (kb):      285832.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       787051
                          Major page faults:            0
                 Voluntary context switches:         1047
